diff --git a/bench/POTENTIALS/CH.airebo b/bench/POTENTIALS/CH.airebo deleted file mode 100644 index 3be02a9d8c..0000000000 --- a/bench/POTENTIALS/CH.airebo +++ /dev/null @@ -1,37592 +0,0 @@ -# AI-REBO Brenner/Stuart potential -# need to cite the appropriate papers here - -1.7 rcmin_CC -1.3 rcmin_CH -1.1 rcmin_HH -2.0 rcmax_CC -1.8 rcmax_CH -1.7 rcmax_HH -2.0 rcmaxp_CC -1.6 rcmaxp_CH -1.7 rcmaxp_HH -0.1 smin -2.0 Nmin -3.0 Nmax -3.2 NCmin -3.7 NCmax -0.31346 Q_CC -0.340776 Q_CH -0.370471 Q_HH -4.7465391 alpha_CC -4.1025498 alpha_CH -3.5362986 alpha_HH -10953.544 A_CC -149.94099 A_CH -32.817356 A_HH -12388.792 BIJc_CC1 -17.567065 BIJc_CC2 -30.714932 BIJc_CC3 -32.355187 BIJc_CH1 -0.0 BIJc_CH2 -0.0 BIJc_CH3 -29.632593 BIJc_HH1 -0.0 BIJc_HH2 -0.0 BIJc_HH3 -4.7204523 Beta_CC1 -1.4332132 Beta_CC2 -1.3826913 Beta_CC3 -1.4344581 Beta_CH1 -0.0 Beta_CH2 -0.0 Beta_CH3 -1.7158922 Beta_HH1 -0.0 Beta_HH2 -0.0 Beta_HH3 -0.0 rho_CC -1.09 rho_CH -0.7415887 rho_HH -3.4 rcLJmin_CC -3.025 rcLJmin_CH -2.65 rcLJmin_HH -3.816370964 rcLJmax_CC -3.395447696 rcLJmax_CH -2.974524428 rcLJmax_HH -0.77 bLJmin_CC -0.75 bLJmin_CH -0.32 bLJmin_HH -0.81 bLJmax_CC -0.9 bLJmax_CH -0.42 bLJmax_HH -0.00284 epsilon_CC -0.0020639767 epsilon_CH -0.0015 epsilon_HH -3.4 sigma_CC -3.025 sigma_CH -2.65 sigma_HH -0.3079 epsilonT_CCCC -0.1787 epsilonT_CCCH -0.125 epsilonT_HCCH - -# gC1 and gC2 - -5 --1.0 --0.6666666667 --0.5 --0.3333333333 -1.0 - - 0.2816950000 - 1.0627430000 - 2.1363075000 - 2.5334145000 - 1.5544035000 - 0.3862485000 - 0.2827390000 - 1.0718770000 - 2.1681365000 - 2.5885710000 - 1.6019100000 - 0.4025160000 - 0.6900250000 - 5.4601600000 - 23.0108000000 - 54.9086400000 - 68.6124000000 - 34.7051520000 - 0.2718560918 - 0.4892740137 - -0.4328177539 - -0.5616817383 - 1.2708702246 - -0.0375008379 - - 0.2816950000 - 1.0627430000 - 2.1363075000 - 2.5334145000 - 1.5544035000 - 0.3862485000 - 0.2827390000 - 1.0718770000 - 2.1681365000 - 2.5885710000 - 1.6019100000 - 0.4025160000 - 0.6900250000 - 5.4601600000 - 23.0108000000 - 54.9086400000 - 68.6124000000 - 34.7051520000 - 0.3754514434 - 1.4072691309 - 2.2551320117 - 2.0288747461 - 1.4269207324 - 0.5063519355 - -# gH - -4 --1.0 --0.8333333333 --0.5 -1.0 - - 270.4568000026 - 1549.6358000143 - 3781.7719000316 - 4582.1544000348 - 2721.4308000191 - 630.6336000042 - 16.9534406250 - -21.0823875000 - -102.4683000000 - 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5.6800473044990030e-03 5.5759556638887986e-03 5.4736548753111791e-03 5.3731128660109428e-03 5.2742983838981461e-03 - 5.1771809583849582e-03 5.0817308639591330e-03 4.9879190862693046e-03 4.8957172905357560e-03 4.8050977921015592e-03 - 4.7160335289582467e-03 4.6284980360953021e-03 4.5424654215287241e-03 4.4579103438822931e-03 4.3748079913988880e-03 - 4.2931340622749670e-03 4.2128647462132407e-03 4.1339767071033873e-03 4.0564470667446839e-03 3.9802533895282599e-03 - 3.9053736680121076e-03 3.8317863093158128e-03 3.7594701222811860e-03 3.6884043053326127e-03 3.6185684349951674e-03 - 3.5499424550168301e-03 3.4825066660512660e-03 3.4162417158645347e-03 3.3511285900229004e-03 3.2871486030347646e-03 - 3.2242833899080170e-03 3.1625148980992668e-03 3.1018253798278661e-03 3.0421973847258310e-03 2.9836137528083811e-03 - 2.9260576077371064e-03 2.8695123503632708e-03 2.8139616525287708e-03 2.7593894511106498e-03 2.7057799422959966e-03 - 2.6531175760685227e-03 2.6013870509009052e-03 2.5505733086344240e-03 2.5006615295404683e-03 2.4516371275501436e-03 - 2.4034857456453340e-03 2.3561932514012535e-03 2.3097457326723414e-03 2.2641294934160616e-03 2.2193310496436136e-03 - 2.1753371254977782e-03 2.1321346494441173e-03 2.0897107505768314e-03 2.0480527550303662e-03 2.0071481824917164e-03 - 1.9669847428123305e-03 1.9275503327108034e-03 1.8888330325659355e-03 1.8508211032951805e-03 1.8135029833145980e-03 - 1.7768672855772646e-03 1.7409027946878666e-03 1.7055984640891586e-03 1.6709434133182904e-03 1.6369269253308227e-03 - 1.6035384438881917e-03 1.5707675710093030e-03 1.5386040644797400e-03 1.5070378354209296e-03 1.4760589459142243e-03 - 1.4456576066784674e-03 1.4158241748004133e-03 1.3865491515145517e-03 1.3578231800324136e-03 1.3296370434173130e-03 - 1.3019816625059188e-03 1.2748480938728074e-03 1.2482275278369870e-03 1.2221112865106742e-03 1.1964908218862064e-03 - 1.1713577139624703e-03 1.1467036689077198e-03 1.1225205172586891e-03 1.0988002121543120e-03 1.0755348276031765e-03 - 1.0527165567835728e-03 1.0303377103750150e-03 1.0083907149206553e-03 9.8686811121878604e-04 9.6576255274356815e-04 - 9.4506680409354657e-04 9.2477373946662708e-04 9.0487634116191706e-04 8.8536769810608137e-04 8.6624100440530968e-04 - 8.4748955791986991e-04 8.2910675886310736e-04 8.1108610842155551e-04 7.9342120739794852e-04 7.7610575487466887e-04 - 7.5913354689786591e-04 7.4249847518158968e-04 7.2619452583109687e-04 7.1021577808524222e-04 6.9455640307671332e-04 - 6.7921066261025093e-04 6.6417290795844214e-04 6.4943757867335500e-04 6.3499920141575628e-04 6.2085238879914031e-04 - 6.0699183824991856e-04 5.9341233088238896e-04 5.8010873038847818e-04 5.6707598194186137e-04 5.5430911111587280e-04 - 5.4180322281523891e-04 5.2955350022104025e-04 5.1755520374872563e-04 5.0580367001857793e-04 4.9429431083891986e-04 - 4.8302261220136561e-04 4.7198413328763435e-04 4.6117450548847222e-04 4.5058943143359842e-04 4.4022468403297037e-04 - 4.3007610552883886e-04 4.2013960655883260e-04 4.1041116522908330e-04 4.0088682619821882e-04 3.9156269977118005e-04 - 3.8243496100300207e-04 3.7349984881274514e-04 3.6475366510662147e-04 3.5619277391102898e-04 3.4781360051482253e-04 - 3.3961263062063513e-04 3.3158640950565685e-04 3.2373154119109092e-04 3.1604468762060252e-04 3.0852256784754707e-04 - 3.0116195723081836e-04 2.9395968663908575e-04 2.8691264166377101e-04 2.8001776184017647e-04 2.7327203987681688e-04 - 2.6667252089326854e-04 2.6021630166557681e-04 2.5390052988028163e-04 2.4772240339593181e-04 2.4167916951265550e-04 - 2.3576812424967210e-04 2.2998661163024531e-04 2.2433202297460642e-04 2.1880179620031078e-04 2.1339341513026532e-04 - 2.0810440880823181e-04 2.0293235082175821e-04 1.9787485863260665e-04 1.9292959291436311e-04 1.8809425689761319e-04 - 1.8336659572205580e-04 1.7874439579616125e-04 1.7422548416372047e-04 1.6980772787763936e-04 1.6548903338088530e-04 - 1.6126734589430591e-04 1.5714064881157744e-04 1.5310696310104604e-04 1.4916434671449329e-04 1.4531089400280153e-04 - 1.4154473513841234e-04 1.3786403554466153e-04 1.3426699533172857e-04 1.3075184873951283e-04 1.2731686358694039e-04 - 1.2396034072819674e-04 1.2068061351527565e-04 1.1747604726729168e-04 1.1434503874632306e-04 1.1128601563955686e-04 - 1.0829743604811193e-04 1.0537778798212988e-04 1.0252558886227753e-04 9.9739385027582898e-05 9.7017751249615057e-05 - 9.4359290252773662e-05 9.1762632240957511e-05 8.9226434430383569e-05 8.6749380588361721e-05 8.4330180578390864e-05 - 8.1967569911181246e-05 7.9660309301724484e-05 7.7407184232279429e-05 7.5207004521348451e-05 7.3058603898526649e-05 - 7.0960839585107720e-05 6.8912591880629977e-05 6.6912763755002085e-05 6.4960280446513426e-05 6.3054089065330086e-05 - 6.1193158202771814e-05 5.9376477546041213e-05 5.7603057498502742e-05 5.5871928805544500e-05 5.4182142185708361e-05 - 5.2532767967318744e-05 5.0922895730446966e-05 4.9351633954125953e-05 4.7818109668823321e-05 4.6321468114150300e-05 - 4.4860872401664663e-05 4.3435503182825573e-05 4.2044558321957873e-05 4.0687252574273750e-05 3.9362817268785450e-05 - 3.8070499996214428e-05 3.6809564301621984e-05 3.5579289382025496e-05 3.4378969788611451e-05 3.3207915133769052e-05 - 3.2065449802711312e-05 3.0950912669766876e-05 2.9863656819185611e-05 2.8803049270468119e-05 2.7768470708167169e-05 - 2.6759315216115260e-05 2.5774990015931323e-05 2.4814915209964844e-05 2.3878523528387922e-05 2.2965260080560611e-05 - 2.2074582110528148e-05 2.1205958756658535e-05 2.0358870815317476e-05 1.9532810508535560e-05 1.8727281255713447e-05 - 1.7941797449145505e-05 1.7175884233475961e-05 1.6429077288930018e-05 1.5700922618341645e-05 1.4990976337865471e-05 - 1.4298804471386687e-05 1.3623982748522034e-05 1.2966096406226424e-05 1.2324739993882115e-05 1.1699517181902770e-05 - 1.1090040573734860e-05 1.0495931521266495e-05 9.9168199435395021e-06 9.3523441487842465e-06 8.8021506596591475e-06 - 8.2658940417265321e-06 7.7432367350197678e-06 7.2338488887770244e-06 6.7374081991923703e-06 6.2535997501888662e-06 - 5.7821158571569505e-06 5.3226559136389283e-06 4.8749262408651290e-06 4.4386399401326240e-06 4.0135167480073166e-06 - 3.5992828942305738e-06 3.1956709623667747e-06 2.8024197531120341e-06 2.4192741502208947e-06 2.0459849890155880e-06 - 1.6823089274468580e-06 1.3280083196495871e-06 9.8285109196557868e-07 6.4661062138351467e-07 3.1906561636122974e-07 - 0. 0. 0. 0. 0. - - diff --git a/bench/POTENTIALS/Cu_u3.eam b/bench/POTENTIALS/Cu_u3.eam new file mode 120000 index 0000000000..892d592f81 --- /dev/null +++ b/bench/POTENTIALS/Cu_u3.eam @@ -0,0 +1 @@ +../../potentials/Cu_u3.eam \ No newline at end of file diff --git a/bench/POTENTIALS/Ni.adp b/bench/POTENTIALS/Ni.adp deleted file mode 100644 index 7cc301c678..0000000000 --- a/bench/POTENTIALS/Ni.adp +++ /dev/null @@ -1,43007 +0,0 @@ -Nickel ADP potential: Mishin et al. Acta Mater 2005 pp 4029 -Data below r=1.5 A is extrapolated -F(rho) data not extrapolated -1 Ni -3001 9.7054386687161695E-04 10000 5.1685168516851690E-04 5.1680000000000001E+00 -28 58.690000 3.520000 bcc -0.0000000000000000E+00 --3.0290737299999999E-02 --5.0634721479999999E-02 --6.9797312240000006E-02 --8.8564051170000005E-02 --1.0717802630000001E-01 --1.2573466940000000E-01 --1.4427463460000001E-01 --1.6281478960000001E-01 --1.8136070720000000E-01 --1.9991233659999999E-01 --2.1846679510000000E-01 --2.3701981929999999E-01 --2.5556654820000002E-01 --2.7410195389999997E-01 --2.9262107840000001E-01 --3.1111916309999998E-01 --3.2959171329999998E-01 --3.4803452779999999E-01 --3.6644370580000002E-01 --3.8481564250000000E-01 --4.0314701679999998E-01 --4.2143477629999998E-01 --4.3967611990000000E-01 --4.5786848019999998E-01 --4.7600950640000000E-01 --4.9409704809999999E-01 --5.1212913940000004E-01 --5.3010398489999999E-01 --5.4801994549999999E-01 --5.6587552679999997E-01 --5.8366936719999996E-01 --6.0140022810000004E-01 --6.1906698350000000E-01 --6.3666861190000001E-01 --6.5420418790000001E-01 --6.7167287529999997E-01 --6.8907391990000000E-01 --7.0640664360000005E-01 --7.2367043900000005E-01 --7.4086476369999998E-01 --7.5798913580000005E-01 --7.7504312980000001E-01 --7.9202637200000003E-01 --8.0893853729999998E-01 --8.2577934590000002E-01 --8.4254855930000006E-01 --8.5924597840000005E-01 --8.7587144029999997E-01 --8.9242481610000002E-01 --9.0890600820000000E-01 --9.2531494839999995E-01 --9.4165159590000003E-01 --9.5791593580000001E-01 --9.7410797689999995E-01 --9.9022775019999998E-01 --1.0062753080000000E+00 --1.0222507210000000E+00 --1.0381540800000000E+00 --1.0539854900000001E+00 --1.0697450749999999E+00 --1.0854329720000000E+00 --1.1010493330000000E+00 --1.1165943210000000E+00 --1.1320681130000001E+00 --1.1474708970000000E+00 --1.1628028710000000E+00 --1.1780642440000000E+00 --1.1932552329999999E+00 --1.2083760649999999E+00 --1.2234269739999999E+00 --1.2384082009999999E+00 --1.2533199970000000E+00 --1.2681626150000000E+00 --1.2829363170000001E+00 --1.2976413720000000E+00 --1.3122780510000001E+00 --1.3268466230000000E+00 --1.3413473300000001E+00 --1.3557803710000000E+00 --1.3701459140000001E+00 --1.3844440910000000E+00 --1.3986750180000000E+00 --1.4128387830000000E+00 --1.4269354599999999E+00 --1.4409651070000000E+00 --1.4549277709999999E+00 --1.4688234890000000E+00 --1.4826522929999999E+00 --1.4964142090000001E+00 --1.5101092580000000E+00 --1.5237374640000001E+00 --1.5372988460000001E+00 --1.5507934280000000E+00 --1.5642212350000000E+00 --1.5775822930000001E+00 --1.5908766360000000E+00 --1.6041043010000000E+00 --1.6172653290000001E+00 --1.6303597679999999E+00 --1.6433876740000000E+00 --1.6563491070000000E+00 --1.6692441370000000E+00 --1.6820728410000001E+00 --1.6948353009999999E+00 --1.7075316100000000E+00 --1.7201618670000001E+00 --1.7327261800000000E+00 --1.7452246659999999E+00 --1.7576574469999999E+00 --1.7700246570000000E+00 --1.7823264360000000E+00 --1.7945629320000001E+00 --1.8067343020000000E+00 --1.8188407110000000E+00 --1.8308823310000000E+00 --1.8428593400000000E+00 --1.8547719279999999E+00 --1.8666202890000001E+00 --1.8784046260000000E+00 --1.8901251480000001E+00 --1.9017820710000000E+00 --1.9133756200000001E+00 --1.9249060240000000E+00 --1.9363735179999999E+00 --1.9477783479999999E+00 --1.9591207589999999E+00 --1.9704010100000000E+00 --1.9816193580000001E+00 --1.9927760720000001E+00 --2.0038714230000001E+00 --2.0149056879999998E+00 --2.0258791480000000E+00 --2.0367920900000001E+00 --2.0476448060000001E+00 --2.0584375929999998E+00 --2.0691707490000000E+00 --2.0798445810000001E+00 --2.0904593960000000E+00 --2.1010155089999998E+00 --2.1115132330000002E+00 --2.1219528880000000E+00 --2.1323347990000001E+00 --2.1426592900000001E+00 --2.1529266909999998E+00 --2.1631373350000000E+00 --2.1732915560000001E+00 --2.1833896920000000E+00 --2.1934320820000002E+00 --2.2034190680000001E+00 --2.2133509960000000E+00 --2.2232282099999998E+00 --2.2330510609999998E+00 --2.2428198970000000E+00 --2.2525350720000001E+00 --2.2621969370000001E+00 --2.2718058490000002E+00 --2.2813621629999998E+00 --2.2908662350000002E+00 --2.3003184260000000E+00 --2.3097190940000001E+00 --2.3190685990000000E+00 --2.3283673029999998E+00 --2.3376155679999999E+00 --2.3468137560000000E+00 --2.3559622290000002E+00 --2.3650613510000000E+00 --2.3741114859999999E+00 --2.3831129970000000E+00 --2.3920662490000000E+00 --2.4009716060000001E+00 --2.4098294320000000E+00 --2.4186400920000000E+00 --2.4274039470000002E+00 --2.4361213639999999E+00 --2.4447927049999998E+00 --2.4534183340000002E+00 --2.4619986130000000E+00 --2.4705339039999998E+00 --2.4790245700000000E+00 --2.4874709710000000E+00 --2.4958734690000002E+00 --2.5042324219999998E+00 --2.5125481900000000E+00 --2.5208211309999999E+00 --2.5290516030000001E+00 --2.5372399630000002E+00 --2.5453865659999999E+00 --2.5534917660000001E+00 --2.5615559189999999E+00 --2.5695793750000000E+00 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--6.3684540406085333E-08 --6.1768640667970903E-08 --5.9896105732860628E-08 --5.8066284734382320E-08 --5.6278529907678729E-08 --5.4532200516303043E-08 --5.2826657716173464E-08 --5.1161268828395195E-08 --4.9535404090844922E-08 --4.7948439335204572E-08 --4.6399756969035914E-08 --4.4888742046300438E-08 --4.3414786953307868E-08 --4.1977286145102631E-08 --4.0575640051610707E-08 --3.9209252656388163E-08 --3.7877532693359062E-08 --3.6579896067242194E-08 --3.5315761007868847E-08 --3.4084553194099595E-08 --3.2885700706981924E-08 --3.1718637266734964E-08 --3.0582800870761919E-08 --2.9477633477044601E-08 --2.8402584690591421E-08 --2.7357106285703514E-08 --2.6340657405740641E-08 --2.5352700085148896E-08 --2.4392701535596197E-08 --2.3460134004192362E-08 --2.2554473007610634E-08 --2.1675202046275195E-08 --2.0821806804722712E-08 --1.9993780074536437E-08 --1.9190618150830800E-08 --1.8411821962823177E-08 --1.7656898224886286E-08 --1.6925356366920838E-08 --1.6216713966422522E-08 --1.5530490974154429E-08 --1.4866214033824219E-08 --1.4223413993515892E-08 --1.3601625751322447E-08 --1.3000390679644334E-08 --1.2419252490600745E-08 --1.1857763011146499E-08 --1.1315476808619242E-08 --1.0791954599677132E-08 --1.0286762051513243E-08 --9.7994683074129686E-09 --9.3296495784861910E-09 --8.8768842354633953E-09 --8.4407585245141295E-09 --8.0208619557496970E-09 --7.6167895630817633E-09 --7.2281420904837388E-09 --6.8545232349760602E-09 --6.4955442050555536E-09 --6.1508183849660006E-09 --5.8199666338722945E-09 --5.5026137187817486E-09 --5.1983892543797646E-09 --4.9069292867461168E-09 --4.6278723979633209E-09 --4.3608649466215645E-09 --4.1055556793654406E-09 --3.8616002800722149E-09 --3.6286590616325362E-09 --3.4063965046082363E-09 --3.1944841626415147E-09 --2.9925958610998772E-09 --2.8004132501180830E-09 --2.6176207741868601E-09 --2.4439091723227222E-09 --2.2789745698618595E-09 --2.1225166208134801E-09 --1.9742425760555375E-09 --1.8338618682468397E-09 --1.7010915898259416E-09 --1.5756521986997543E-09 --1.4572697390043510E-09 --1.3456763938851140E-09 --1.2406073222362054E-09 --1.1418056470454685E-09 --1.0490167649383810E-09 --9.6199338384017097E-10 --8.8049227003083141E-10 --8.0427504250002919E-10 --7.3311016287488540E-10 --6.6676864961636898E-10 --6.0502965934625762E-10 --5.4767490229679998E-10 --4.9449289774138324E-10 --4.4527699284214277E-10 --3.9982467175762660E-10 --3.5794087314491195E-10 --3.1943284875747906E-10 --2.8411594159965001E-10 --2.5180851434792234E-10 --2.2233511707284062E-10 --1.9552592807064303E-10 --1.7121460860159049E-10 --1.4924275740892149E-10 --1.2945422976277375E-10 --1.1170072186078897E-10 --9.5837568309496897E-11 --8.1725593636869548E-11 --6.9232035143674366E-11 --5.8227065979996797E-11 --4.8589113817898478E-11 --4.0198998019636638E-11 --3.2944955130422726E-11 --2.6719588764544600E-11 --2.1420266312769912E-11 --1.6951489990687653E-11 --1.3220303816900579E-11 --1.0142115692954298E-11 --7.6350564157245434E-12 --5.6241182526454802E-12 --4.0394621565471332E-12 --2.8152841090332069E-12 --1.8934873635463345E-12 --1.2183351879044278E-12 --7.4250779871519885E-13 --4.2196259985249582E-13 --2.1839191798943897E-13 --9.9035346821695661E-14 --3.5381277322081621E-14 --9.3397035389237926E-15 --4.4862118882457237E-15 --4.3963887862075566E-15 diff --git a/bench/POTENTIALS/Ni.adp b/bench/POTENTIALS/Ni.adp new file mode 120000 index 0000000000..1c4f621747 --- /dev/null +++ b/bench/POTENTIALS/Ni.adp @@ -0,0 +1 @@ +../../potentials/Ni.adp \ No newline at end of file diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt index 8c5b69b260..91fb930be2 100644 --- a/cmake/CMakeLists.txt +++ b/cmake/CMakeLists.txt @@ -10,6 +10,9 @@ get_filename_component(LAMMPS_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../src ABSO get_filename_component(LAMMPS_LIB_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../lib ABSOLUTE) get_filename_component(LAMMPS_LIB_BINARY_DIR ${CMAKE_BINARY_DIR}/lib ABSOLUTE) get_filename_component(LAMMPS_DOC_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../doc ABSOLUTE) +get_filename_component(LAMMPS_TOOLS_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../tools ABSOLUTE) +get_filename_component(LAMMPS_PYTHON_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../python ABSOLUTE) +get_filename_component(LAMMPS_POTENTIALS_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../potentials ABSOLUTE) find_package(Git) @@ -23,89 +26,31 @@ file(GLOB LIB_SOURCES ${LAMMPS_SOURCE_DIR}/[^.]*.cpp) file(GLOB LMP_SOURCES ${LAMMPS_SOURCE_DIR}/main.cpp) list(REMOVE_ITEM LIB_SOURCES ${LMP_SOURCES}) -# Utility functions -function(list_to_bulletpoints result) - list(REMOVE_AT ARGV 0) - set(temp "") - foreach(item ${ARGV}) - set(temp "${temp}* ${item}\n") - endforeach() - set(${result} "${temp}" PARENT_SCOPE) -endfunction(list_to_bulletpoints) - -function(validate_option name values) - string(TOLOWER ${${name}} needle_lower) - string(TOUPPER ${${name}} needle_upper) - list(FIND ${values} ${needle_lower} IDX_LOWER) - list(FIND ${values} ${needle_upper} IDX_UPPER) - if(${IDX_LOWER} LESS 0 AND ${IDX_UPPER} LESS 0) - list_to_bulletpoints(POSSIBLE_VALUE_LIST ${${values}}) - message(FATAL_ERROR "\n########################################################################\n" - "Invalid value '${${name}}' for option ${name}\n" - "\n" - "Possible values are:\n" - "${POSSIBLE_VALUE_LIST}" - "########################################################################") - endif() -endfunction(validate_option) - -function(get_lammps_version version_header variable) - file(READ ${version_header} line) - set(MONTHS x Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec) - string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z]+) ([0-9]+)\"" "\\1" day "${line}") - string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z]+) ([0-9]+)\"" "\\2" month "${line}") - string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z]+) ([0-9]+)\"" "\\3" year "${line}") - string(STRIP ${day} day) - string(STRIP ${month} month) - string(STRIP ${year} year) - list(FIND MONTHS "${month}" month) - string(LENGTH ${day} day_length) - string(LENGTH ${month} month_length) - if(day_length EQUAL 1) - set(day "0${day}") - endif() - if(month_length EQUAL 1) - set(month "0${month}") - endif() - set(${variable} "${year}${month}${day}" PARENT_SCOPE) -endfunction() - -get_lammps_version(${LAMMPS_SOURCE_DIR}/version.h LAMMPS_VERSION) - # Cmake modules/macros are in a subdirectory to keep this file cleaner set(CMAKE_MODULE_PATH ${CMAKE_CURRENT_SOURCE_DIR}/Modules) +include(LAMMPSUtils) + +get_lammps_version(${LAMMPS_SOURCE_DIR}/version.h LAMMPS_VERSION) + include(PreventInSourceBuilds) if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS) #release comes with -O3 by default - set(CMAKE_BUILD_TYPE Release CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE) + set(CMAKE_BUILD_TYPE RelWithDebInfo CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE) endif(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CXX_FLAGS) string(TOUPPER "${CMAKE_BUILD_TYPE}" BTYPE) # check for files auto-generated by make-based buildsystem # this is fast, so check for it all the time -message(STATUS "Running check for auto-generated files from make-based build system") -file(GLOB SRC_AUTOGEN_FILES ${LAMMPS_SOURCE_DIR}/style_*.h) -list(APPEND SRC_AUTOGEN_FILES ${LAMMPS_SOURCE_DIR}/lmpinstalledpkgs.h ${LAMMPS_SOURCE_DIR}/lmpgitversion.h) -foreach(_SRC ${SRC_AUTOGEN_FILES}) - get_filename_component(FILENAME "${_SRC}" NAME) - if(EXISTS ${LAMMPS_SOURCE_DIR}/${FILENAME}) - message(FATAL_ERROR "\n########################################################################\n" - "Found header file(s) generated by the make-based build system\n" - "\n" - "Please run\n" - "make -C ${LAMMPS_SOURCE_DIR} purge\n" - "to remove\n" - "########################################################################") - endif() -endforeach() +check_for_autogen_files(${LAMMPS_SOURCE_DIR}) ###################################################################### # compiler tests # these need ot be done early (before further tests). ##################################################################### include(CheckCCompilerFlag) +include(CheckIncludeFileCXX) if (${CMAKE_CXX_COMPILER_ID} STREQUAL "Intel") set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -restrict") @@ -161,6 +106,8 @@ if(BUILD_LIB) endif() endif() +option(BUILD_TOOLS "Build and install LAMMPS tools (msi2lmp, binary2txt, chain)" OFF) + if(NOT BUILD_EXE AND NOT BUILD_LIB) message(FATAL_ERROR "You need to at least enable one of two following options: BUILD_LIB or BUILD_EXE") endif() @@ -172,38 +119,43 @@ set(LAMMPS_LINK_LIBS) set(LAMMPS_DEPS) set(LAMMPS_API_DEFINES) -set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS DIPOLE GRANULAR - KSPACE MANYBODY MC MESSAGE MISC MOLECULE PERI REPLICA RIGID SHOCK - SPIN SNAP SRD KIM PYTHON MSCG MPIIO VORONOI POEMS LATTE USER-ATC USER-AWPMD - USER-BOCS USER-CGDNA USER-MESO USER-CGSDK USER-COLVARS USER-DIFFRACTION - USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB USER-MANIFOLD - USER-MEAMC USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE USER-NETCDF - USER-PHONON USER-PLUMED USER-PTM USER-QTB USER-REAXC USER-SCAFACOS - USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-VTK - USER-QUIP USER-QMMM USER-YAFF USER-ADIOS) +set(DEFAULT_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE + GRANULAR KSPACE LATTE MANYBODY MC MESSAGE MISC MOLECULE PERI POEMS QEQ + REPLICA RIGID SHOCK SPIN SNAP SRD KIM PYTHON MSCG MPIIO VORONOI + USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-MESO USER-CGSDK USER-COLVARS + USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD USER-LB + USER-MANIFOLD USER-MEAMC USER-MGPT USER-MISC USER-MOFFF USER-MOLFILE + USER-NETCDF USER-PHONON USER-PLUMED USER-PTM USER-QTB USER-REAXC + USER-SCAFACOS USER-SDPD USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF + USER-VTK USER-QUIP USER-QMMM USER-YAFF USER-ADIOS) set(ACCEL_PACKAGES USER-OMP KOKKOS OPT USER-INTEL GPU) -set(OTHER_PACKAGES CORESHELL QEQ) -foreach(PKG ${DEFAULT_PACKAGES}) - option(PKG_${PKG} "Build ${PKG} Package" OFF) -endforeach() -foreach(PKG ${ACCEL_PACKAGES} ${OTHER_PACKAGES}) +foreach(PKG ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES}) option(PKG_${PKG} "Build ${PKG} Package" OFF) endforeach() +###################################################### +# download and unpack support binaries for compilation +# of windows binaries. +###################################################### +if(${CMAKE_SYSTEM_NAME} STREQUAL "Windows") + set(LAMMPS_THIRDPARTY_URL "http://download.lammps.org/thirdparty") + file(DOWNLOAD "${LAMMPS_THIRDPARTY_URL}/opencl-win-devel.tar.gz" "${CMAKE_CURRENT_BINARY_DIR}/opencl-win-devel.tar.gz" + EXPECTED_MD5 2c00364888d5671195598b44c2e0d44d) + execute_process(COMMAND ${CMAKE_COMMAND} -E tar xzf opencl-win-devel.tar.gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) + if(${CMAKE_SYSTEM_PROCESSOR} STREQUAL "x86") + set(OpenCL_LIBRARY "${CMAKE_CURRENT_BINARY_DIR}/OpenCL/lib_win32/libOpenCL.dll") + elseif(${CMAKE_SYSTEM_PROCESSOR} STREQUAL "x86_64") + set(OpenCL_LIBRARY "${CMAKE_CURRENT_BINARY_DIR}/OpenCL/lib_win64/libOpenCL.dll") + endif() + set(OpenCL_INCLUDE_DIR "${CMAKE_CURRENT_BINARY_DIR}/OpenCL/include") +endif() + +###################################################### ###################################################### # packages with special compiler needs or external libs ###################################################### -if(PKG_USER-QUIP OR PKG_USER-QMMM OR PKG_LATTE OR PKG_USER-SCAFACOS) - enable_language(Fortran) -endif() - -if(PKG_USER-H5MD OR PKG_USER-QMMM OR PKG_USER-SCAFACOS) - enable_language(C) -endif() - include_directories(${LAMMPS_SOURCE_DIR}) - if(PKG_USER-ADIOS) # The search for ADIOS2 must come before MPI because # it includes its own MPI search with the latest FindMPI.cmake @@ -213,8 +165,8 @@ if(PKG_USER-ADIOS) list(APPEND LAMMPS_LINK_LIBS adios2::adios2) endif() - # do MPI detection after language activation, if MPI for these language is required +set(MPI_CXX_SKIP_MPICXX TRUE) find_package(MPI QUIET) option(BUILD_MPI "Build MPI version" ${MPI_FOUND}) if(BUILD_MPI) @@ -233,7 +185,6 @@ else() list(APPEND LAMMPS_LINK_LIBS mpi_stubs) endif() - set(LAMMPS_SIZES "smallbig" CACHE STRING "LAMMPS integer sizes (smallsmall: all 32-bit, smallbig: 64-bit #atoms #timesteps, bigbig: also 64-bit imageint, 64-bit atom ids)") set(LAMMPS_SIZES_VALUES smallbig bigbig smallsmall) set_property(CACHE LAMMPS_SIZES PROPERTY STRINGS ${LAMMPS_SIZES_VALUES}) @@ -243,11 +194,13 @@ add_definitions(-DLAMMPS_${LAMMPS_SIZES}) set(LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -DLAMMPS_${LAMMPS_SIZES}") # posix_memalign is not available on Windows -if(NOT ${CMAKE_SYSTEM_NAME} STREQUAL "Windows") +if(${CMAKE_SYSTEM_NAME} STREQUAL "Windows") + set(LAMMPS_MEMALIGN "0" CACHE STRING "posix_memalign() is not available on Windows" FORCE) +else() set(LAMMPS_MEMALIGN "64" CACHE STRING "enables the use of the posix_memalign() call instead of malloc() when large chunks or memory are allocated by LAMMPS. Set to 0 to disable") - if(NOT ${LAMMPS_MEMALIGN} STREQUAL "0") - add_definitions(-DLAMMPS_MEMALIGN=${LAMMPS_MEMALIGN}) - endif() +endif() +if(NOT ${LAMMPS_MEMALIGN} STREQUAL "0") + add_definitions(-DLAMMPS_MEMALIGN=${LAMMPS_MEMALIGN}) endif() option(LAMMPS_EXCEPTIONS "enable the use of C++ exceptions for error messages (useful for library interface)" OFF) @@ -256,62 +209,6 @@ if(LAMMPS_EXCEPTIONS) set(LAMMPS_API_DEFINES "${LAMMPS_API_DEFINES} -DLAMMPS_EXCEPTIONS") endif() -option(CMAKE_VERBOSE_MAKEFILE "Verbose makefile" OFF) - -option(ENABLE_TESTING "Enable testing" OFF) -if(ENABLE_TESTING AND BUILD_EXE) - enable_testing() - option(LAMMPS_TESTING_SOURCE_DIR "Location of lammps-testing source directory" "") - option(LAMMPS_TESTING_GIT_TAG "Git tag of lammps-testing" "master") - mark_as_advanced(LAMMPS_TESTING_SOURCE_DIR LAMMPS_TESTING_GIT_TAG) - - if (CMAKE_VERSION VERSION_GREATER "3.10.3" AND NOT LAMMPS_TESTING_SOURCE_DIR) - include(FetchContent) - - FetchContent_Declare(lammps-testing - GIT_REPOSITORY https://github.com/lammps/lammps-testing.git - GIT_TAG ${LAMMPS_TESTING_GIT_TAG} - ) - - FetchContent_GetProperties(lammps-testing) - if(NOT lammps-testing_POPULATED) - message(STATUS "Downloading tests...") - FetchContent_Populate(lammps-testing) - endif() - - set(LAMMPS_TESTING_SOURCE_DIR ${lammps-testing_SOURCE_DIR}) - elseif(NOT LAMMPS_TESTING_SOURCE_DIR) - message(WARNING "Full test-suite requires CMake >= 3.11 or copy of\n" - "https://github.com/lammps/lammps-testing in LAMMPS_TESTING_SOURCE_DIR") - endif() - - if(EXISTS ${LAMMPS_TESTING_SOURCE_DIR}) - message(STATUS "Running test discovery...") - - file(GLOB_RECURSE TEST_SCRIPTS ${LAMMPS_TESTING_SOURCE_DIR}/tests/core/*/in.*) - foreach(script_path ${TEST_SCRIPTS}) - get_filename_component(TEST_NAME ${script_path} EXT) - get_filename_component(SCRIPT_NAME ${script_path} NAME) - get_filename_component(PARENT_DIR ${script_path} DIRECTORY) - string(SUBSTRING ${TEST_NAME} 1 -1 TEST_NAME) - string(REPLACE "-" "_" TEST_NAME ${TEST_NAME}) - string(REPLACE "+" "_" TEST_NAME ${TEST_NAME}) - set(TEST_NAME "test_core_${TEST_NAME}_serial") - add_test(${TEST_NAME} ${CMAKE_BINARY_DIR}/${LAMMPS_BINARY} -in ${SCRIPT_NAME}) - set_tests_properties(${TEST_NAME} PROPERTIES WORKING_DIRECTORY ${PARENT_DIR}) - endforeach() - list(LENGTH TEST_SCRIPTS NUM_TESTS) - - message(STATUS "Found ${NUM_TESTS} tests.") - endif() -endif() - -macro(pkg_depends PKG1 PKG2) - if(PKG_${PKG1} AND NOT (PKG_${PKG2} OR BUILD_${PKG2})) - message(FATAL_ERROR "${PKG1} package needs LAMMPS to be build with ${PKG2}") - endif() -endmacro() - # "hard" dependencies between packages resulting # in an error instead of skipping over files pkg_depends(MPIIO MPI) @@ -320,9 +217,19 @@ pkg_depends(USER-LB MPI) pkg_depends(USER-PHONON KSPACE) pkg_depends(USER-SCAFACOS MPI) -include(CheckIncludeFileCXX) find_package(OpenMP QUIET) -option(BUILD_OMP "Build with OpenMP support" ${OpenMP_FOUND}) + +# TODO: this is a temporary workaround until a better solution is found. AK 2019-05-30 +# GNU GCC 9.x uses settings incompatible with our use of 'default(none)' in OpenMP pragmas +# where we assume older GCC semantics. For the time being, we disable OpenMP by default +# for GCC 9.x and beyond. People may manually turn it on, but need to run the script +# src/USER-OMP/hack_openmp_for_pgi_gcc9.sh on all sources to make it compatible with gcc 9. +if ((CMAKE_CXX_COMPILER_ID STREQUAL "GNU") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER 8.99.9)) + option(BUILD_OMP "Build with OpenMP support" OFF) +else() + option(BUILD_OMP "Build with OpenMP support" ${OpenMP_FOUND}) +endif() + if(BUILD_OMP) find_package(OpenMP REQUIRED) check_include_file_cxx(omp.h HAVE_OMP_H_INCLUDE) @@ -333,64 +240,23 @@ if(BUILD_OMP) set (CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} ${OpenMP_CXX_FLAGS}") endif() -if(PKG_KSPACE) - option(FFT_SINGLE "Use single precision FFT instead of double" OFF) - set(FFTW "FFTW3") - if(FFT_SINGLE) - set(FFTW "FFTW3F") - add_definitions(-DFFT_SINGLE) - endif() - find_package(${FFTW} QUIET) - if(${FFTW}_FOUND) - set(FFT "${FFTW}" CACHE STRING "FFT library for KSPACE package") - else() - set(FFT "KISS" CACHE STRING "FFT library for KSPACE package") - endif() - set(FFT_VALUES KISS ${FFTW} MKL) - set_property(CACHE FFT PROPERTY STRINGS ${FFT_VALUES}) - validate_option(FFT FFT_VALUES) - string(TOUPPER ${FFT} FFT) - if(NOT FFT STREQUAL "KISS") - find_package(${FFT} REQUIRED) - if(NOT FFT STREQUAL "FFTW3F") - add_definitions(-DFFT_FFTW) - else() - add_definitions(-DFFT_${FFT}) - endif() - include_directories(${${FFT}_INCLUDE_DIRS}) - list(APPEND LAMMPS_LINK_LIBS ${${FFT}_LIBRARIES}) - else() - add_definitions(-DFFT_KISS) - endif() - set(FFT_PACK "array" CACHE STRING "Optimization for FFT") - set(FFT_PACK_VALUES array pointer memcpy) - set_property(CACHE FFT_PACK PROPERTY STRINGS ${FFT_PACK_VALUES}) - validate_option(FFT_PACK FFT_PACK_VALUES) - if(NOT FFT_PACK STREQUAL "array") - string(TOUPPER ${FFT_PACK} FFT_PACK) - add_definitions(-DFFT_PACK_${FFT_PACK}) - endif() -endif() - -if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-PLUMED OR PKG_USER-QUIP OR PKG_LATTE) +if(PKG_MSCG OR PKG_USER-ATC OR PKG_USER-AWPMD OR PKG_USER-QUIP OR PKG_LATTE) find_package(LAPACK) find_package(BLAS) if(NOT LAPACK_FOUND OR NOT BLAS_FOUND) + if(CMAKE_GENERATOR STREQUAL "Ninja") + status(FATAL_ERROR "Cannot build internal linear algebra library with Ninja build tool due to lack for Fortran support") + endif() enable_language(Fortran) file(GLOB LAPACK_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/linalg/[^.]*.[fF]) add_library(linalg STATIC ${LAPACK_SOURCES}) + set(BLAS_LIBRARIES linalg) set(LAPACK_LIBRARIES linalg) else() list(APPEND LAPACK_LIBRARIES ${BLAS_LIBRARIES}) endif() endif() -if(PKG_PYTHON) - find_package(PythonLibs REQUIRED) - add_definitions(-DLMP_PYTHON) - include_directories(${PYTHON_INCLUDE_DIR}) - list(APPEND LAMMPS_LINK_LIBS ${PYTHON_LIBRARY}) -endif() find_package(JPEG QUIET) option(WITH_JPEG "Enable JPEG support" ${JPEG_FOUND}) @@ -446,399 +312,22 @@ else() set(CUDA_REQUEST_PIC) endif() - -if(PKG_VORONOI) - find_package(VORO) - if(VORO_FOUND) - set(DOWNLOAD_VORO_DEFAULT OFF) - else() - set(DOWNLOAD_VORO_DEFAULT ON) - endif() - option(DOWNLOAD_VORO "Download and compile the Voro++ library instead of using an already installed one" ${DOWNLOAD_VORO_DEFAULT}) - if(DOWNLOAD_VORO) - message(STATUS "Voro++ download requested - we will build our own") - include(ExternalProject) - - if(BUILD_SHARED_LIBS) - set(VORO_BUILD_CFLAGS "${CMAKE_SHARED_LIBRARY_CXX_FLAGS} ${CMAKE_CXX_FLAGS} ${CMAKE_CXX_FLAGS_${BTYPE}}") - else() - set(VORO_BUILD_CFLAGS "${CMAKE_CXX_FLAGS} ${CMAKE_CXX_FLAGS_${BTYPE}}") - endif() - string(APPEND VORO_BUILD_CFLAGS ${CMAKE_CXX_FLAGS}) - set(VORO_BUILD_OPTIONS CXX=${CMAKE_CXX_COMPILER} CFLAGS=${VORO_BUILD_CFLAGS}) - - ExternalProject_Add(voro_build - URL https://download.lammps.org/thirdparty/voro++-0.4.6.tar.gz - URL_MD5 2338b824c3b7b25590e18e8df5d68af9 - CONFIGURE_COMMAND "" BUILD_COMMAND make ${VORO_BUILD_OPTIONS} BUILD_IN_SOURCE 1 INSTALL_COMMAND "" - ) - ExternalProject_get_property(voro_build SOURCE_DIR) - set(VORO_LIBRARIES ${SOURCE_DIR}/src/libvoro++.a) - set(VORO_INCLUDE_DIRS ${SOURCE_DIR}/src) - list(APPEND LAMMPS_DEPS voro_build) - else() - find_package(VORO) - if(NOT VORO_FOUND) - message(FATAL_ERROR "Voro++ library not found. Help CMake to find it by setting VORO_LIBRARY and VORO_INCLUDE_DIR, or set DOWNLOAD_VORO=ON to download it") - endif() - endif() - include_directories(${VORO_INCLUDE_DIRS}) - list(APPEND LAMMPS_LINK_LIBS ${VORO_LIBRARIES}) -endif() - -if(PKG_LATTE) - find_package(LATTE) - if(LATTE_FOUND) - set(DOWNLOAD_LATTE_DEFAULT OFF) - else() - set(DOWNLOAD_LATTE_DEFAULT ON) - endif() - option(DOWNLOAD_LATTE "Download the LATTE library instead of using an already installed one" ${DOWNLOAD_LATTE_DEFAULT}) - if(DOWNLOAD_LATTE) - if (CMAKE_VERSION VERSION_LESS "3.7") # due to SOURCE_SUBDIR - message(FATAL_ERROR "For downlading LATTE you need at least cmake-3.7") - endif() - message(STATUS "LATTE download requested - we will build our own") - include(ExternalProject) - ExternalProject_Add(latte_build - URL https://github.com/lanl/LATTE/archive/v1.2.1.tar.gz - URL_MD5 85ac414fdada2d04619c8f936344df14 - SOURCE_SUBDIR cmake - CMAKE_ARGS -DCMAKE_INSTALL_PREFIX= ${CMAKE_REQUEST_PIC} - -DBLAS_LIBRARIES=${BLAS_LIBRARIES} -DLAPACK_LIBRARIES=${LAPACK_LIBRARIES} - -DCMAKE_Fortran_COMPILER=${CMAKE_Fortran_COMPILER} -DCMAKE_Fortran_FLAGS=${CMAKE_Fortran_FLAGS} - -DCMAKE_Fortran_FLAGS_${BTYPE}=${CMAKE_Fortran_FLAGS_${BTYPE}} -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} - ) - ExternalProject_get_property(latte_build INSTALL_DIR) - set(LATTE_LIBRARIES ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/liblatte.a) - list(APPEND LAMMPS_DEPS latte_build) - else() - find_package(LATTE) - if(NOT LATTE_FOUND) - message(FATAL_ERROR "LATTE library not found, help CMake to find it by setting LATTE_LIBRARY, or set DOWNLOAD_LATTE=ON to download it") - endif() - endif() - list(APPEND LAMMPS_LINK_LIBS ${LATTE_LIBRARIES} ${LAPACK_LIBRARIES}) -endif() - -if(PKG_USER-SCAFACOS) - find_package(GSL REQUIRED) - find_package(PkgConfig QUIET) - set(DOWNLOAD_SCAFACOS_DEFAULT ON) - if(PKG_CONFIG_FOUND) - pkg_check_modules(SCAFACOS QUIET scafacos) - if(SCAFACOS_FOUND) - set(DOWNLOAD_SCAFACOS_DEFAULT OFF) - endif() - endif() - option(DOWNLOAD_SCAFACOS "Download ScaFaCoS library instead of using an already installed one" ${DOWNLOAD_SCAFACOS_DEFAULT}) - if(DOWNLOAD_SCAFACOS) - message(STATUS "ScaFaCoS download requested - we will build our own") - include(ExternalProject) - ExternalProject_Add(scafacos_build - URL https://github.com/scafacos/scafacos/releases/download/v1.0.1/scafacos-1.0.1.tar.gz - URL_MD5 bd46d74e3296bd8a444d731bb10c1738 - CONFIGURE_COMMAND /configure --prefix= --disable-doc - --enable-fcs-solvers=fmm,p2nfft,direct,ewald,p3m - --with-internal-fftw --with-internal-pfft - --with-internal-pnfft ${CONFIGURE_REQUEST_PIC} - FC=${CMAKE_MPI_Fortran_COMPILER} - CXX=${CMAKE_MPI_CXX_COMPILER} - CC=${CMAKE_MPI_C_COMPILER} - F77= - ) - ExternalProject_get_property(scafacos_build INSTALL_DIR) - set(SCAFACOS_BUILD_DIR ${INSTALL_DIR}) - set(SCAFACOS_INCLUDE_DIRS ${SCAFACOS_BUILD_DIR}/include) - list(APPEND LAMMPS_DEPS scafacos_build) - # list and order from pkg_config file of ScaFaCoS build - list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs.a) - list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_direct.a) - list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_ewald.a) - list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_fmm.a) - list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_p2nfft.a) - list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_p3m.a) - list(APPEND LAMMPS_LINK_LIBS ${GSL_LIBRARIES}) - list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_near.a) - list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_gridsort.a) - list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_resort.a) - list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_redist.a) - list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_common.a) - list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_pnfft.a) - list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_pfft.a) - list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_fftw3_mpi.a) - list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_fftw3.a) - list(APPEND LAMMPS_LINK_LIBS ${MPI_Fortran_LIBRARIES}) - list(APPEND LAMMPS_LINK_LIBS ${MPI_C_LIBRARIES}) - else() - find_package(PkgConfig REQUIRED) - pkg_check_modules(SCAFACOS REQUIRED scafacos) - list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_LDFLAGS}) - endif() - include_directories(${SCAFACOS_INCLUDE_DIRS}) -endif() - -if(PKG_USER-PLUMED) - find_package(GSL REQUIRED) - set(PLUMED_MODE "static" CACHE STRING "Linkage mode for Plumed2 library") - set(PLUMED_MODE_VALUES static shared runtime) - set_property(CACHE PLUMED_MODE PROPERTY STRINGS ${PLUMED_MODE_VALUES}) - validate_option(PLUMED_MODE PLUMED_MODE_VALUES) - string(TOUPPER ${PLUMED_MODE} PLUMED_MODE) - - find_package(PkgConfig QUIET) - set(DOWNLOAD_PLUMED_DEFAULT ON) - if(PKG_CONFIG_FOUND) - pkg_check_modules(PLUMED QUIET plumed) - if(PLUMED_FOUND) - set(DOWNLOAD_PLUMED_DEFAULT OFF) - endif() - endif() - - option(DOWNLOAD_PLUMED "Download Plumed package instead of using an already installed one" ${DOWNLOAD_PLUMED_DEFAULT}) - if(DOWNLOAD_PLUMED) - if(BUILD_MPI) - set(PLUMED_CONFIG_MPI "--enable-mpi") - set(PLUMED_CONFIG_CC ${CMAKE_MPI_C_COMPILER}) - set(PLUMED_CONFIG_CXX ${CMAKE_MPI_CXX_COMPILER}) - else() - set(PLUMED_CONFIG_MPI "--disable-mpi") - set(PLUMED_CONFIG_CC ${CMAKE_C_COMPILER}) - set(PLUMED_CONFIG_CXX ${CMAKE_CXX_COMPILER}) - endif() - if(BUILD_OMP) - set(PLUMED_CONFIG_OMP "--enable-openmp") - else() - set(PLUMED_CONFIG_OMP "--disable-openmp") - endif() - message(STATUS "PLUMED download requested - we will build our own") - include(ExternalProject) - ExternalProject_Add(plumed_build - URL https://github.com/plumed/plumed2/releases/download/v2.5.1/plumed-src-2.5.1.tgz - URL_MD5 c2a7b519e32197a120cdf47e0f194f81 - BUILD_IN_SOURCE 1 - CONFIGURE_COMMAND /configure --prefix= - ${CONFIGURE_REQUEST_PIC} - --enable-modules=all - ${PLUMED_CONFIG_MPI} - ${PLUMED_CONFIG_OMP} - CXX=${PLUMED_CONFIG_CXX} - CC=${PLUMED_CONFIG_CC} - ) - ExternalProject_get_property(plumed_build INSTALL_DIR) - set(PLUMED_INSTALL_DIR ${INSTALL_DIR}) - list(APPEND LAMMPS_DEPS plumed_build) - if(PLUMED_MODE STREQUAL "STATIC") - add_definitions(-D__PLUMED_WRAPPER_CXX=1) - list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.a ${GSL_LIBRARIES} ${LAPACK_LIBRARIES} ${CMAKE_DL_LIBS}) - elseif(PLUMED_MODE STREQUAL "SHARED") - list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.so ${PLUMED_INSTALL_DIR}/lib/libplumedKernel.so ${CMAKE_DL_LIBS}) - elseif(PLUMED_MODE STREQUAL "RUNTIME") - add_definitions(-D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=${PLUMED_INSTALL_DIR}/lib/libplumedKernel.so) - list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumedWrapper.a -rdynamic ${CMAKE_DL_LIBS}) - endif() - set(PLUMED_INCLUDE_DIRS "${PLUMED_INSTALL_DIR}/include") - else() - find_package(PkgConfig REQUIRED) - pkg_check_modules(PLUMED REQUIRED plumed) - if(PLUMED_MODE STREQUAL "STATIC") - add_definitions(-D__PLUMED_WRAPPER_CXX=1) - include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.static) - elseif(PLUMED_MODE STREQUAL "SHARED") - include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.shared) - elseif(PLUMED_MODE STREQUAL "RUNTIME") - add_definitions(-D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=${PLUMED_LIBDIR}/libplumedKernel.so) - include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.runtime) - endif() - list(APPEND LAMMPS_LINK_LIBS ${PLUMED_LOAD}) - endif() - include_directories(${PLUMED_INCLUDE_DIRS}) -endif() - -if(PKG_USER-MOLFILE) - set(MOLFILE_INCLUDE_DIRS "${LAMMPS_LIB_SOURCE_DIR}/molfile" CACHE STRING "Path to VMD molfile plugin headers") - add_library(molfile INTERFACE) - target_include_directories(molfile INTERFACE ${MOLFILE_INCLUDE_DIRS}) - # no need to link with -ldl on windows - if(NOT ${CMAKE_SYSTEM_NAME} STREQUAL "Windows") - target_link_libraries(molfile INTERFACE ${CMAKE_DL_LIBS}) - endif() - list(APPEND LAMMPS_LINK_LIBS molfile) -endif() - -if(PKG_USER-NETCDF) - find_package(NetCDF REQUIRED) - include_directories(${NETCDF_INCLUDE_DIRS}) - list(APPEND LAMMPS_LINK_LIBS ${NETCDF_LIBRARIES}) - add_definitions(-DLMP_HAS_NETCDF -DNC_64BIT_DATA=0x0020) -endif() - -if(PKG_USER-SMD) - find_package(Eigen3 NO_MODULE) - if(EIGEN3_FOUND) - set(DOWNLOAD_EIGEN3_DEFAULT OFF) - else() - set(DOWNLOAD_EIGEN3_DEFAULT ON) - endif() - option(DOWNLOAD_EIGEN3 "Download Eigen3 instead of using an already installed one)" ${DOWNLOAD_EIGEN3_DEFAULT}) - if(DOWNLOAD_EIGEN3) - message(STATUS "Eigen3 download requested - we will build our own") - include(ExternalProject) - ExternalProject_Add(Eigen3_build - URL http://bitbucket.org/eigen/eigen/get/3.3.7.tar.gz - URL_MD5 f2a417d083fe8ca4b8ed2bc613d20f07 - CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND "" - ) - ExternalProject_get_property(Eigen3_build SOURCE_DIR) - set(EIGEN3_INCLUDE_DIR ${SOURCE_DIR}) - list(APPEND LAMMPS_DEPS Eigen3_build) - else() - find_package(Eigen3 NO_MODULE) - mark_as_advanced(Eigen3_DIR) - if(NOT EIGEN3_FOUND) - message(FATAL_ERROR "Eigen3 not found, help CMake to find it by setting EIGEN3_INCLUDE_DIR, or set DOWNLOAD_EIGEN3=ON to download it") - endif() - endif() - include_directories(${EIGEN3_INCLUDE_DIR}) -endif() - -if(PKG_USER-QUIP) - find_package(QUIP REQUIRED) - list(APPEND LAMMPS_LINK_LIBS ${QUIP_LIBRARIES} ${LAPACK_LIBRARIES}) -endif() - -if(PKG_USER-QMMM) - message(WARNING "Building QMMM with CMake is still experimental") - find_package(QE REQUIRED) - include_directories(${QE_INCLUDE_DIRS}) - list(APPEND LAMMPS_LINK_LIBS ${QE_LIBRARIES}) -endif() - -if(PKG_USER-VTK) - find_package(VTK REQUIRED NO_MODULE) - include(${VTK_USE_FILE}) - add_definitions(-DLAMMPS_VTK) - list(APPEND LAMMPS_LINK_LIBS ${VTK_LIBRARIES}) -endif() - -if(PKG_KIM) - find_package(CURL) - if(CURL_FOUND) - include_directories(${CURL_INCLUDE_DIRS}) - list(APPEND LAMMPS_LINK_LIBS ${CURL_LIBRARIES}) - add_definitions(-DLMP_KIM_CURL) - endif() - find_package(KIM-API QUIET) - if(KIM-API_FOUND) - set(DOWNLOAD_KIM_DEFAULT OFF) - else() - set(DOWNLOAD_KIM_DEFAULT ON) - endif() - option(DOWNLOAD_KIM "Download KIM-API from OpenKIM instead of using an already installed one" ${DOWNLOAD_KIM_DEFAULT}) - if(DOWNLOAD_KIM) - message(STATUS "KIM-API download requested - we will build our own") - enable_language(C) - enable_language(Fortran) - include(ExternalProject) - ExternalProject_Add(kim_build - URL https://s3.openkim.org/kim-api/kim-api-2.0.2.txz - URL_MD5 537d9c0abd30f85b875ebb584f9143fa - BINARY_DIR build - CMAKE_ARGS -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} - -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER} - -DCMAKE_Fortran_COMPILER=${CMAKE_Fortran_COMPILER} - -DCMAKE_INSTALL_PREFIX= - -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} - ) - ExternalProject_get_property(kim_build INSTALL_DIR) - set(KIM-API_INCLUDE_DIRS ${INSTALL_DIR}/include/kim-api) - set(KIM-API_LDFLAGS ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/libkim-api${CMAKE_SHARED_LIBRARY_SUFFIX}) - list(APPEND LAMMPS_DEPS kim_build) - else() - find_package(KIM-API REQUIRED) - endif() - list(APPEND LAMMPS_LINK_LIBS "${KIM-API_LDFLAGS}") - include_directories(${KIM-API_INCLUDE_DIRS}) -endif() - -if(PKG_MESSAGE) - option(MESSAGE_ZMQ "Use ZeroMQ in MESSAGE package" OFF) - file(GLOB_RECURSE cslib_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.F - ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.c - ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.cpp) - - add_library(cslib STATIC ${cslib_SOURCES}) - if(BUILD_MPI) - target_compile_definitions(cslib PRIVATE -DMPI_YES) - set_target_properties(cslib PROPERTIES OUTPUT_NAME "csmpi") - else() - target_compile_definitions(cslib PRIVATE -DMPI_NO) - target_include_directories(cslib PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/src/STUBS_MPI) - set_target_properties(cslib PROPERTIES OUTPUT_NAME "csnompi") - endif() - - if(MESSAGE_ZMQ) - target_compile_definitions(cslib PRIVATE -DZMQ_YES) - find_package(ZMQ REQUIRED) - target_include_directories(cslib PRIVATE ${ZMQ_INCLUDE_DIRS}) - target_link_libraries(cslib PUBLIC ${ZMQ_LIBRARIES}) - else() - target_compile_definitions(cslib PRIVATE -DZMQ_NO) - target_include_directories(cslib PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/src/STUBS_ZMQ) - endif() - - list(APPEND LAMMPS_LINK_LIBS cslib) - include_directories(${LAMMPS_LIB_SOURCE_DIR}/message/cslib/src) -endif() - -if(PKG_MSCG) - find_package(GSL REQUIRED) - find_package(MSCG QUIET) - if(MSGC_FOUND) - set(DOWNLOAD_MSCG_DEFAULT OFF) - else() - set(DOWNLOAD_MSCG_DEFAULT ON) - endif() - option(DOWNLOAD_MSCG "Download MSCG library instead of using an already installed one)" ${DOWNLOAD_MSCG_DEFAULT}) - if(DOWNLOAD_MSCG) - if (CMAKE_VERSION VERSION_LESS "3.7") # due to SOURCE_SUBDIR - message(FATAL_ERROR "For downlading MSCG you need at least cmake-3.7") - endif() - include(ExternalProject) - if(NOT LAPACK_FOUND) - set(EXTRA_MSCG_OPTS "-DLAPACK_LIBRARIES=${CMAKE_CURRENT_BINARY_DIR}/liblinalg.a") - endif() - ExternalProject_Add(mscg_build - URL https://github.com/uchicago-voth/MSCG-release/archive/1.7.3.1.tar.gz - URL_MD5 8c45e269ee13f60b303edd7823866a91 - SOURCE_SUBDIR src/CMake - CMAKE_ARGS -DCMAKE_INSTALL_PREFIX= ${CMAKE_REQUEST_PIC} ${EXTRA_MSCG_OPTS} - BUILD_COMMAND make mscg INSTALL_COMMAND "" - ) - ExternalProject_get_property(mscg_build BINARY_DIR) - set(MSCG_LIBRARIES ${BINARY_DIR}/libmscg.a) - ExternalProject_get_property(mscg_build SOURCE_DIR) - set(MSCG_INCLUDE_DIRS ${SOURCE_DIR}/src) - list(APPEND LAMMPS_DEPS mscg_build) - if(NOT LAPACK_FOUND) - file(MAKE_DIRECTORY ${MSCG_INCLUDE_DIRS}) - add_dependencies(mscg_build linalg) - endif() - else() - find_package(MSCG) - if(NOT MSCG_FOUND) - message(FATAL_ERROR "MSCG not found, help CMake to find it by setting MSCG_LIBRARY and MSCG_INCLUDE_DIRS, or set DOWNLOAD_MSCG=ON to download it") - endif() - endif() - list(APPEND LAMMPS_LINK_LIBS ${MSCG_LIBRARIES} ${GSL_LIBRARIES} ${LAPACK_LIBRARIES}) - include_directories(${MSCG_INCLUDE_DIRS}) -endif() - -if(PKG_COMPRESS) - find_package(ZLIB REQUIRED) - include_directories(${ZLIB_INCLUDE_DIRS}) - list(APPEND LAMMPS_LINK_LIBS ${ZLIB_LIBRARIES}) -endif() +include(Packages/KSPACE) +include(Packages/PYTHON) +include(Packages/VORONOI) +include(Packages/USER-SCAFACOS) +include(Packages/USER-PLUMED) +include(Packages/USER-MOLFILE) +include(Packages/USER-NETCDF) +include(Packages/USER-SMD) +include(Packages/USER-QUIP) +include(Packages/USER-QMMM) +include(Packages/USER-VTK) +include(Packages/KIM) +include(Packages/LATTE) +include(Packages/MESSAGE) +include(Packages/MSCG) +include(Packages/COMPRESS) # the windows version of LAMMPS requires a couple extra libraries if(${CMAKE_SYSTEM_NAME} STREQUAL "Windows") @@ -895,6 +384,8 @@ foreach(PKG ${DEFAULT_PACKAGES}) list(APPEND LIB_SOURCES ${${PKG}_SOURCES}) include_directories(${${PKG}_SOURCES_DIR}) endif() + + RegisterPackages(${${PKG}_SOURCES_DIR}) endforeach() # packages that need defines set @@ -913,6 +404,8 @@ foreach(PKG ${ACCEL_PACKAGES}) # check for package files in src directory due to old make system DetectBuildSystemConflict(${LAMMPS_SOURCE_DIR} ${${PKG}_SOURCES} ${${PKG}_HEADERS}) + + RegisterPackages(${${PKG}_SOURCES_DIR}) endforeach() ############################################## @@ -954,494 +447,30 @@ if(PKG_USER-ATC) target_link_libraries(atc ${LAPACK_LIBRARIES}) endif() -if(PKG_USER-H5MD) - find_package(HDF5 REQUIRED) - target_link_libraries(h5md ${HDF5_LIBRARIES}) - target_include_directories(h5md PRIVATE ${HDF5_INCLUDE_DIRS}) - include_directories(${HDF5_INCLUDE_DIRS}) -endif() - +include(Packages/USER-H5MD) ###################################################################### # packages which selectively include variants based on enabled styles # e.g. accelerator packages ###################################################################### -if(PKG_CORESHELL) - set(CORESHELL_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/CORESHELL) - set(CORESHELL_SOURCES) - set_property(GLOBAL PROPERTY "CORESHELL_SOURCES" "${CORESHELL_SOURCES}") - - # detects styles which have a CORESHELL version - RegisterStylesExt(${CORESHELL_SOURCES_DIR} cs CORESHELL_SOURCES) - - get_property(CORESHELL_SOURCES GLOBAL PROPERTY CORESHELL_SOURCES) - - list(APPEND LIB_SOURCES ${CORESHELL_SOURCES}) - include_directories(${CORESHELL_SOURCES_DIR}) -endif() - -# Fix qeq/fire requires MANYBODY (i.e. COMB and COMB3) to be installed -if(PKG_QEQ) - set(QEQ_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/QEQ) - file(GLOB QEQ_HEADERS ${QEQ_SOURCES_DIR}/fix*.h) - file(GLOB QEQ_SOURCES ${QEQ_SOURCES_DIR}/fix*.cpp) - - if(NOT PKG_MANYBODY) - list(REMOVE_ITEM QEQ_HEADERS ${QEQ_SOURCES_DIR}/fix_qeq_fire.h) - list(REMOVE_ITEM QEQ_SOURCES ${QEQ_SOURCES_DIR}/fix_qeq_fire.cpp) - endif() - set_property(GLOBAL PROPERTY "QEQ_SOURCES" "${QEQ_SOURCES}") - - foreach(MY_HEADER ${QEQ_HEADERS}) - AddStyleHeader(${MY_HEADER} FIX) - endforeach() - - get_property(QEQ_SOURCES GLOBAL PROPERTY QEQ_SOURCES) - list(APPEND LIB_SOURCES ${QEQ_SOURCES}) - include_directories(${QEQ_SOURCES_DIR}) -endif() - -if(PKG_USER-OMP) - set(USER-OMP_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-OMP) - set(USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/thr_data.cpp - ${USER-OMP_SOURCES_DIR}/thr_omp.cpp - ${USER-OMP_SOURCES_DIR}/fix_omp.cpp - ${USER-OMP_SOURCES_DIR}/fix_nh_omp.cpp - ${USER-OMP_SOURCES_DIR}/fix_nh_sphere_omp.cpp - ${USER-OMP_SOURCES_DIR}/domain_omp.cpp) - add_definitions(-DLMP_USER_OMP) - set_property(GLOBAL PROPERTY "OMP_SOURCES" "${USER-OMP_SOURCES}") - - # detects styles which have USER-OMP version - RegisterStylesExt(${USER-OMP_SOURCES_DIR} omp OMP_SOURCES) - RegisterFixStyle(${USER-OMP_SOURCES_DIR}/fix_omp.h) - - get_property(USER-OMP_SOURCES GLOBAL PROPERTY OMP_SOURCES) - - # manually add package dependent source files from USER-OMP that do not provide styles - - if(PKG_ASPHERE) - list(APPEND USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/fix_nh_asphere_omp.cpp) - endif() - - if(PKG_RIGID) - list(APPEND USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/fix_rigid_nh_omp.cpp) - endif() - - if(PKG_USER-REAXC) - list(APPEND USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/reaxc_bond_orders_omp.cpp - ${USER-OMP_SOURCES_DIR}/reaxc_hydrogen_bonds_omp.cpp - ${USER-OMP_SOURCES_DIR}/reaxc_nonbonded_omp.cpp - ${USER-OMP_SOURCES_DIR}/reaxc_bonds_omp.cpp - ${USER-OMP_SOURCES_DIR}/reaxc_init_md_omp.cpp - ${USER-OMP_SOURCES_DIR}/reaxc_torsion_angles_omp.cpp - ${USER-OMP_SOURCES_DIR}/reaxc_forces_omp.cpp - ${USER-OMP_SOURCES_DIR}/reaxc_multi_body_omp.cpp - ${USER-OMP_SOURCES_DIR}/reaxc_valence_angles_omp.cpp) - endif() - - list(APPEND LIB_SOURCES ${USER-OMP_SOURCES}) - include_directories(${USER-OMP_SOURCES_DIR}) -endif() - -# Fix rigid/meso requires RIGID to be installed -if(PKG_USER-SDPD) - set(USER-SDPD_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-SDPD) - - get_property(hlist GLOBAL PROPERTY FIX) - if(NOT PKG_RIGID) - list(REMOVE_ITEM hlist ${USER-SDPD_SOURCES_DIR}/fix_rigid_meso.h) - list(REMOVE_ITEM LIB_SOURCES ${USER-SDPD_SOURCES_DIR}/fix_rigid_meso.cpp) - endif() - set_property(GLOBAL PROPERTY FIX "${hlist}") - - include_directories(${USER-SDPD_SOURCES_DIR}) -endif() - -if(PKG_KOKKOS) - set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos) - set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos) - add_definitions(-DLMP_KOKKOS) - add_subdirectory(${LAMMPS_LIB_KOKKOS_SRC_DIR} ${LAMMPS_LIB_KOKKOS_BIN_DIR}) - - set(Kokkos_INCLUDE_DIRS ${LAMMPS_LIB_KOKKOS_SRC_DIR}/core/src - ${LAMMPS_LIB_KOKKOS_SRC_DIR}/containers/src - ${LAMMPS_LIB_KOKKOS_SRC_DIR}/algorithms/src - ${LAMMPS_LIB_KOKKOS_BIN_DIR}) - include_directories(${Kokkos_INCLUDE_DIRS}) - list(APPEND LAMMPS_LINK_LIBS kokkos) - - set(KOKKOS_PKG_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/KOKKOS) - set(KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/kokkos.cpp - ${KOKKOS_PKG_SOURCES_DIR}/atom_kokkos.cpp - ${KOKKOS_PKG_SOURCES_DIR}/atom_vec_kokkos.cpp - ${KOKKOS_PKG_SOURCES_DIR}/comm_kokkos.cpp - ${KOKKOS_PKG_SOURCES_DIR}/comm_tiled_kokkos.cpp - ${KOKKOS_PKG_SOURCES_DIR}/neighbor_kokkos.cpp - ${KOKKOS_PKG_SOURCES_DIR}/neigh_list_kokkos.cpp - ${KOKKOS_PKG_SOURCES_DIR}/neigh_bond_kokkos.cpp - ${KOKKOS_PKG_SOURCES_DIR}/fix_nh_kokkos.cpp - ${KOKKOS_PKG_SOURCES_DIR}/nbin_kokkos.cpp - ${KOKKOS_PKG_SOURCES_DIR}/npair_kokkos.cpp - ${KOKKOS_PKG_SOURCES_DIR}/domain_kokkos.cpp - ${KOKKOS_PKG_SOURCES_DIR}/modify_kokkos.cpp) - - if(PKG_KSPACE) - list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/gridcomm_kokkos.cpp) - endif() - - set_property(GLOBAL PROPERTY "KOKKOS_PKG_SOURCES" "${KOKKOS_PKG_SOURCES}") - - # detects styles which have KOKKOS version - RegisterStylesExt(${KOKKOS_PKG_SOURCES_DIR} kokkos KOKKOS_PKG_SOURCES) - - # register kokkos-only styles - RegisterNBinStyle(${KOKKOS_PKG_SOURCES_DIR}/nbin_kokkos.h) - RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_kokkos.h) - - if(PKG_USER-DPD) - get_property(KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES) - list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/npair_ssa_kokkos.cpp) - RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_ssa_kokkos.h) - set_property(GLOBAL PROPERTY "KOKKOS_PKG_SOURCES" "${KOKKOS_PKG_SOURCES}") - endif() - - get_property(KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES) - - list(APPEND LIB_SOURCES ${KOKKOS_PKG_SOURCES}) - include_directories(${KOKKOS_PKG_SOURCES_DIR}) -endif() - -if(PKG_OPT) - set(OPT_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/OPT) - set(OPT_SOURCES) - set_property(GLOBAL PROPERTY "OPT_SOURCES" "${OPT_SOURCES}") - - # detects styles which have OPT version - RegisterStylesExt(${OPT_SOURCES_DIR} opt OPT_SOURCES) - - get_property(OPT_SOURCES GLOBAL PROPERTY OPT_SOURCES) - - list(APPEND LIB_SOURCES ${OPT_SOURCES}) - include_directories(${OPT_SOURCES_DIR}) -endif() - -if(PKG_USER-INTEL) - add_definitions(-DLMP_USER_INTEL) - - set(INTEL_ARCH "cpu" CACHE STRING "Architectures used by USER-INTEL (cpu or knl)") - set(INTEL_ARCH_VALUES cpu knl) - set_property(CACHE INTEL_ARCH PROPERTY STRINGS ${INTEL_ARCH_VALUES}) - validate_option(INTEL_ARCH INTEL_ARCH_VALUES) - string(TOUPPER ${INTEL_ARCH} INTEL_ARCH) - - find_package(Threads QUIET) - if(Threads_FOUND) - set(INTEL_LRT_MODE "threads" CACHE STRING "Long-range threads mode (none, threads, or c++11)") - else() - set(INTEL_LRT_MODE "none" CACHE STRING "Long-range threads mode (none, threads, or c++11)") - endif() - set(INTEL_LRT_VALUES none threads c++11) - set_property(CACHE INTEL_LRT_MODE PROPERTY STRINGS ${INTEL_LRT_VALUES}) - validate_option(INTEL_LRT_MODE INTEL_LRT_VALUES) - string(TOUPPER ${INTEL_LRT_MODE} INTEL_LRT_MODE) - if(INTEL_LRT_MODE STREQUAL "THREADS") - if(Threads_FOUND) - add_definitions(-DLMP_INTEL_USELRT) - list(APPEND LAMMPS_LINK_LIBS ${CMAKE_THREAD_LIBS_INIT}) - else() - message(FATAL_ERROR "Must have working threads library for Long-range thread support") - endif() - endif() - if(INTEL_LRT_MODE STREQUAL "C++11") - add_definitions(-DLMP_INTEL_USERLRT -DLMP_INTEL_LRT11) - endif() - - if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel") - if(CMAKE_CXX_COMPILER_VERSION VERSION_LESS 16) - message(FATAL_ERROR "USER-INTEL needs at least a 2016 Intel compiler, found ${CMAKE_CXX_COMPILER_VERSION}") - endif() - else() - message(WARNING "USER-INTEL gives best performance with Intel compilers") - endif() - - find_package(TBB QUIET) - if(TBB_FOUND) - list(APPEND LAMMPS_LINK_LIBS ${TBB_MALLOC_LIBRARIES}) - else() - add_definitions(-DLMP_INTEL_NO_TBB) - if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel") - message(WARNING "USER-INTEL with Intel compilers should use TBB malloc libraries") - endif() - endif() - - find_package(MKL QUIET) - if(MKL_FOUND) - add_definitions(-DLMP_USE_MKL_RNG) - list(APPEND LAMMPS_LINK_LIBS ${MKL_LIBRARIES}) - else() - message(STATUS "Pair style dpd/intel will be faster with MKL libraries") - endif() - - if((NOT ${CMAKE_SYSTEM_NAME} STREQUAL "Windows") AND (NOT ${LAMMPS_MEMALIGN} STREQUAL "64") AND (NOT ${LAMMPS_MEMALIGN} STREQUAL "128") AND (NOT ${LAMMPS_MEMALIGN} STREQUAL "256")) - message(FATAL_ERROR "USER-INTEL only supports memory alignment of 64, 128 or 256 on this platform") - endif() - - if(INTEL_ARCH STREQUAL "KNL") - if(NOT CMAKE_CXX_COMPILER_ID STREQUAL "Intel") - message(FATAL_ERROR "Must use Intel compiler with USER-INTEL for KNL architecture") - endif() - set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -xHost -qopenmp -qoffload") - set(MIC_OPTIONS "-qoffload-option,mic,compiler,\"-fp-model fast=2 -mGLOB_default_function_attrs=\\\"gather_scatter_loop_unroll=4\\\"\"") - add_compile_options(-xMIC-AVX512 -qoffload -fno-alias -ansi-alias -restrict -qoverride-limits ${MIC_OPTIONS}) - add_definitions(-DLMP_INTEL_OFFLOAD) - else() - if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel") - if(CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.3 OR CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.4) - set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -xCOMMON-AVX512") - else() - set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -xHost") - endif() - include(CheckCXXCompilerFlag) - foreach(_FLAG -O2 -fp-model fast=2 -no-prec-div -qoverride-limits -qopt-zmm-usage=high -qno-offload -fno-alias -ansi-alias -restrict) - check_cxx_compiler_flag("${__FLAG}" COMPILER_SUPPORTS${_FLAG}) - if(COMPILER_SUPPORTS${_FLAG}) - add_compile_options(${_FLAG}) - endif() - endforeach() - else() - add_compile_options(-O3 -ffast-math) - endif() - endif() - - # collect sources - set(USER-INTEL_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-INTEL) - set(USER-INTEL_SOURCES ${USER-INTEL_SOURCES_DIR}/fix_intel.cpp - ${USER-INTEL_SOURCES_DIR}/fix_nh_intel.cpp - ${USER-INTEL_SOURCES_DIR}/intel_buffers.cpp - ${USER-INTEL_SOURCES_DIR}/nbin_intel.cpp - ${USER-INTEL_SOURCES_DIR}/npair_intel.cpp) - - set_property(GLOBAL PROPERTY "USER-INTEL_SOURCES" "${USER-INTEL_SOURCES}") - - # detect styles which have a USER-INTEL version - RegisterStylesExt(${USER-INTEL_SOURCES_DIR} intel USER-INTEL_SOURCES) - RegisterNBinStyle(${USER-INTEL_SOURCES_DIR}/nbin_intel.h) - RegisterNPairStyle(${USER-INTEL_SOURCES_DIR}/npair_intel.h) - RegisterFixStyle(${USER-INTEL_SOURCES_DIR}/fix_intel.h) - - get_property(USER-INTEL_SOURCES GLOBAL PROPERTY USER-INTEL_SOURCES) - if(PKG_KSPACE) - list(APPEND USER-INTEL_SOURCES ${USER-INTEL_SOURCES_DIR}/verlet_lrt_intel.cpp) - RegisterIntegrateStyle(${USER-INTEL_SOURCES_DIR}/verlet_lrt_intel.h) - endif() - - list(APPEND LIB_SOURCES ${USER-INTEL_SOURCES}) - include_directories(${USER-INTEL_SOURCES_DIR}) -endif() - -if(PKG_GPU) - if (CMAKE_VERSION VERSION_LESS "3.1") - message(FATAL_ERROR "For the GPU package you need at least cmake-3.1") - endif() - set(GPU_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/GPU) - set(GPU_SOURCES ${GPU_SOURCES_DIR}/gpu_extra.h - ${GPU_SOURCES_DIR}/fix_gpu.h - ${GPU_SOURCES_DIR}/fix_gpu.cpp) - - set(GPU_API "opencl" CACHE STRING "API used by GPU package") - set(GPU_API_VALUES opencl cuda) - set_property(CACHE GPU_API PROPERTY STRINGS ${GPU_API_VALUES}) - validate_option(GPU_API GPU_API_VALUES) - string(TOUPPER ${GPU_API} GPU_API) - - set(GPU_PREC "mixed" CACHE STRING "LAMMPS GPU precision") - set(GPU_PREC_VALUES double mixed single) - set_property(CACHE GPU_PREC PROPERTY STRINGS ${GPU_PREC_VALUES}) - validate_option(GPU_PREC GPU_PREC_VALUES) - string(TOUPPER ${GPU_PREC} GPU_PREC) - - if(GPU_PREC STREQUAL "DOUBLE") - set(GPU_PREC_SETTING "DOUBLE_DOUBLE") - elseif(GPU_PREC STREQUAL "MIXED") - set(GPU_PREC_SETTING "SINGLE_DOUBLE") - elseif(GPU_PREC STREQUAL "SINGLE") - set(GPU_PREC_SETTING "SINGLE_SINGLE") - endif() - - file(GLOB GPU_LIB_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cpp) - file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu) - - if(GPU_API STREQUAL "CUDA") - find_package(CUDA REQUIRED) - find_program(BIN2C bin2c) - if(NOT BIN2C) - message(FATAL_ERROR "Could not find bin2c, use -DBIN2C=/path/to/bin2c to help cmake finding it.") - endif() - option(CUDPP_OPT "Enable CUDPP_OPT" ON) - option(CUDA_MPS_SUPPORT "Enable tweaks to support CUDA Multi-process service (MPS)" OFF) - if(CUDA_MPS_SUPPORT) - set(GPU_CUDA_MPS_FLAGS "-DCUDA_PROXY") - endif() - - set(GPU_ARCH "sm_30" CACHE STRING "LAMMPS GPU CUDA SM primary architecture (e.g. sm_60)") - - file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu ${CMAKE_CURRENT_SOURCE_DIR}/gpu/[^.]*.cu) - list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu) - - cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu ${LAMMPS_LIB_BINARY_DIR}/gpu) - - if(CUDPP_OPT) - cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini) - file(GLOB GPU_LIB_CUDPP_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/[^.]*.cpp) - file(GLOB GPU_LIB_CUDPP_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/[^.]*.cu) - endif() - - # build arch/gencode commands for nvcc based on CUDA toolkit version and use choice - # --arch translates directly instead of JIT, so this should be for the preferred or most common architecture - set(GPU_CUDA_GENCODE "-arch=${GPU_ARCH} ") - # Fermi (GPU Arch 2.x) is supported by CUDA 3.2 to CUDA 8.0 - if((CUDA_VERSION VERSION_GREATER "3.1") AND (CUDA_VERSION VERSION_LESS "9.0")) - string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_20,code=[sm_20,compute_20] ") - endif() - # Kepler (GPU Arch 3.x) is supported by CUDA 5 and later - if(CUDA_VERSION VERSION_GREATER "4.9") - string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_30,code=[sm_30,compute_30] -gencode arch=compute_35,code=[sm_35,compute_35] ") - endif() - # Maxwell (GPU Arch 5.x) is supported by CUDA 6 and later - if(CUDA_VERSION VERSION_GREATER "5.9") - string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compute_52,code=[sm_52,compute_52] ") - endif() - # Pascal (GPU Arch 6.x) is supported by CUDA 8 and later - if(CUDA_VERSION VERSION_GREATER "7.9") - string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_60,code=[sm_60,compute_60] -gencode arch=compute_61,code=[sm_61,compute_61] ") - endif() - # Volta (GPU Arch 7.0) is supported by CUDA 9 and later - if(CUDA_VERSION VERSION_GREATER "8.9") - string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_70,code=[sm_70,compute_70] ") - endif() - # Turing (GPU Arch 7.5) is supported by CUDA 10 and later - if(CUDA_VERSION VERSION_GREATER "9.9") - string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_75,code=[sm_75,compute_75] ") - endif() - - cuda_compile_fatbin(GPU_GEN_OBJS ${GPU_LIB_CU} OPTIONS - -DUNIX -O3 --use_fast_math -Wno-deprecated-gpu-targets -DNV_KERNEL -DUCL_CUDADR ${GPU_CUDA_GENCODE} -D_${GPU_PREC_SETTING}) - - cuda_compile(GPU_OBJS ${GPU_LIB_CUDPP_CU} OPTIONS ${CUDA_REQUEST_PIC} - -DUNIX -O3 --use_fast_math -Wno-deprecated-gpu-targets -DUCL_CUDADR ${GPU_CUDA_GENCODE} -D_${GPU_PREC_SETTING}) - - foreach(CU_OBJ ${GPU_GEN_OBJS}) - get_filename_component(CU_NAME ${CU_OBJ} NAME_WE) - string(REGEX REPLACE "^.*_lal_" "" CU_NAME "${CU_NAME}") - add_custom_command(OUTPUT ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h - COMMAND ${BIN2C} -c -n ${CU_NAME} ${CU_OBJ} > ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h - DEPENDS ${CU_OBJ} - COMMENT "Generating ${CU_NAME}_cubin.h") - list(APPEND GPU_LIB_SOURCES ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h) - endforeach() - set_directory_properties(PROPERTIES ADDITIONAL_MAKE_CLEAN_FILES "${LAMMPS_LIB_BINARY_DIR}/gpu/*_cubin.h") - - - add_library(gpu STATIC ${GPU_LIB_SOURCES} ${GPU_LIB_CUDPP_SOURCES} ${GPU_OBJS}) - target_link_libraries(gpu ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY}) - target_include_directories(gpu PRIVATE ${LAMMPS_LIB_BINARY_DIR}/gpu ${CUDA_INCLUDE_DIRS}) - target_compile_definitions(gpu PRIVATE -D_${GPU_PREC_SETTING} -DMPI_GERYON -DUCL_NO_EXIT ${GPU_CUDA_MPS_FLAGS}) - if(CUDPP_OPT) - target_include_directories(gpu PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini) - target_compile_definitions(gpu PRIVATE -DUSE_CUDPP) - endif() - - list(APPEND LAMMPS_LINK_LIBS gpu) - - add_executable(nvc_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp) - target_compile_definitions(nvc_get_devices PRIVATE -DUCL_CUDADR) - target_link_libraries(nvc_get_devices PRIVATE ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY}) - target_include_directories(nvc_get_devices PRIVATE ${CUDA_INCLUDE_DIRS}) - - - elseif(GPU_API STREQUAL "OPENCL") - find_package(OpenCL REQUIRED) - set(OCL_TUNE "generic" CACHE STRING "OpenCL Device Tuning") - set(OCL_TUNE_VALUES intel fermi kepler cypress generic) - set_property(CACHE OCL_TUNE PROPERTY STRINGS ${OCL_TUNE_VALUES}) - validate_option(OCL_TUNE OCL_TUNE_VALUES) - string(TOUPPER ${OCL_TUNE} OCL_TUNE) - - include(OpenCLUtils) - set(OCL_COMMON_HEADERS ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_preprocessor.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_aux_fun1.h) - - file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu) - list(REMOVE_ITEM GPU_LIB_CU - ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne.cu - ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne_lj.cu - ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_re_squared.cu - ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_re_squared_lj.cu - ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff.cu - ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_zbl.cu - ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_mod.cu - ) - - foreach(GPU_KERNEL ${GPU_LIB_CU}) - get_filename_component(basename ${GPU_KERNEL} NAME_WE) - string(SUBSTRING ${basename} 4 -1 KERNEL_NAME) - GenerateOpenCLHeader(${KERNEL_NAME} ${CMAKE_CURRENT_BINARY_DIR}/gpu/${KERNEL_NAME}_cl.h ${OCL_COMMON_HEADERS} ${GPU_KERNEL}) - list(APPEND GPU_LIB_SOURCES ${CMAKE_CURRENT_BINARY_DIR}/gpu/${KERNEL_NAME}_cl.h) - endforeach() - - GenerateOpenCLHeader(gayberne ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne.cu) - GenerateOpenCLHeader(gayberne_lj ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_lj_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne_lj.cu) - GenerateOpenCLHeader(re_squared ${CMAKE_CURRENT_BINARY_DIR}/gpu/re_squared_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_re_squared.cu) - GenerateOpenCLHeader(re_squared_lj ${CMAKE_CURRENT_BINARY_DIR}/gpu/re_squared_lj_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_re_squared_lj.cu) - GenerateOpenCLHeader(tersoff ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff.cu) - GenerateOpenCLHeader(tersoff_zbl ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_zbl_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_zbl_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_zbl.cu) - GenerateOpenCLHeader(tersoff_mod ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_mod_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_mod_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_mod.cu) - - list(APPEND GPU_LIB_SOURCES - ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_cl.h - ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_lj_cl.h - ${CMAKE_CURRENT_BINARY_DIR}/gpu/re_squared_cl.h - ${CMAKE_CURRENT_BINARY_DIR}/gpu/re_squared_lj_cl.h - ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_cl.h - ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_zbl_cl.h - ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_mod_cl.h - ) - - add_library(gpu STATIC ${GPU_LIB_SOURCES}) - target_link_libraries(gpu ${OpenCL_LIBRARIES}) - target_include_directories(gpu PRIVATE ${CMAKE_CURRENT_BINARY_DIR}/gpu ${OpenCL_INCLUDE_DIRS}) - target_compile_definitions(gpu PRIVATE -D_${GPU_PREC_SETTING} -D${OCL_TUNE}_OCL -DMPI_GERYON -DUCL_NO_EXIT) - target_compile_definitions(gpu PRIVATE -DUSE_OPENCL) - - list(APPEND LAMMPS_LINK_LIBS gpu) - - add_executable(ocl_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp) - target_compile_definitions(ocl_get_devices PRIVATE -DUCL_OPENCL) - target_link_libraries(ocl_get_devices PRIVATE ${OpenCL_LIBRARIES}) - target_include_directories(ocl_get_devices PRIVATE ${OpenCL_INCLUDE_DIRS}) - endif() - - # GPU package - FindStyleHeaders(${GPU_SOURCES_DIR} FIX_CLASS fix_ FIX) - - set_property(GLOBAL PROPERTY "GPU_SOURCES" "${GPU_SOURCES}") - - # detects styles which have GPU version - RegisterStylesExt(${GPU_SOURCES_DIR} gpu GPU_SOURCES) - - get_property(GPU_SOURCES GLOBAL PROPERTY GPU_SOURCES) - - list(APPEND LIB_SOURCES ${GPU_SOURCES}) - include_directories(${GPU_SOURCES_DIR}) -endif() +include(Packages/CORESHELL) +include(Packages/QEQ) +include(Packages/USER-OMP) +include(Packages/USER-SDPD) +include(Packages/KOKKOS) +include(Packages/OPT) +include(Packages/USER-INTEL) +include(Packages/GPU) ###################################################### # Generate style headers based on global list of # styles registered during package selection +# Generate packages headers from all packages ###################################################### set(LAMMPS_STYLE_HEADERS_DIR ${CMAKE_CURRENT_BINARY_DIR}/styles) GenerateStyleHeaders(${LAMMPS_STYLE_HEADERS_DIR}) +GeneratePackagesHeaders(${LAMMPS_STYLE_HEADERS_DIR}) include_directories(${LAMMPS_STYLE_HEADERS_DIR}) @@ -1450,7 +479,7 @@ include_directories(${LAMMPS_STYLE_HEADERS_DIR}) ###################################### set(temp "#ifndef LMP_INSTALLED_PKGS_H\n#define LMP_INSTALLED_PKGS_H\n") set(temp "${temp}const char * LAMMPS_NS::LAMMPS::installed_packages[] = {\n") -set(temp_PKG_LIST ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES} ${OTHER_PACKAGES}) +set(temp_PKG_LIST ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES}) list(SORT temp_PKG_LIST) foreach(PKG ${temp_PKG_LIST}) if(PKG_${PKG}) @@ -1489,10 +518,43 @@ if(BUILD_LIB) if(LAMMPS_DEPS) add_dependencies(lammps ${LAMMPS_DEPS}) endif() + set(LAMMPS_CXX_HEADERS + ${LAMMPS_SOURCE_DIR}/angle.h + ${LAMMPS_SOURCE_DIR}/atom.h + ${LAMMPS_SOURCE_DIR}/bond.h + ${LAMMPS_SOURCE_DIR}/citeme.h + ${LAMMPS_SOURCE_DIR}/comm.h + ${LAMMPS_SOURCE_DIR}/compute.h + ${LAMMPS_SOURCE_DIR}/dihedral.h + ${LAMMPS_SOURCE_DIR}/domain.h + ${LAMMPS_SOURCE_DIR}/error.h + ${LAMMPS_SOURCE_DIR}/fix.h + ${LAMMPS_SOURCE_DIR}/force.h + ${LAMMPS_SOURCE_DIR}/group.h + ${LAMMPS_SOURCE_DIR}/improper.h + ${LAMMPS_SOURCE_DIR}/input.h + ${LAMMPS_SOURCE_DIR}/kspace.h + ${LAMMPS_SOURCE_DIR}/lammps.h + ${LAMMPS_SOURCE_DIR}/lattice.h + ${LAMMPS_SOURCE_DIR}/lmppython.h + ${LAMMPS_SOURCE_DIR}/memory.h + ${LAMMPS_SOURCE_DIR}/modify.h + ${LAMMPS_SOURCE_DIR}/neighbor.h + ${LAMMPS_SOURCE_DIR}/neigh_list.h + ${LAMMPS_SOURCE_DIR}/output.h + ${LAMMPS_SOURCE_DIR}/pair.h + ${LAMMPS_SOURCE_DIR}/pointers.h + ${LAMMPS_SOURCE_DIR}/region.h + ${LAMMPS_SOURCE_DIR}/timer.h + ${LAMMPS_SOURCE_DIR}/universe.h + ${LAMMPS_SOURCE_DIR}/update.h + ${LAMMPS_SOURCE_DIR}/variable.h) + set_target_properties(lammps PROPERTIES OUTPUT_NAME lammps${LAMMPS_LIB_SUFFIX}) set_target_properties(lammps PROPERTIES SOVERSION ${SOVERSION}) install(TARGETS lammps LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}) install(FILES ${LAMMPS_SOURCE_DIR}/library.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps) + install(FILES ${LAMMPS_CXX_HEADERS} DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}/lammps) configure_file(pkgconfig/liblammps.pc.in ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_LIB_SUFFIX}.pc @ONLY) install(FILES ${CMAKE_CURRENT_BINARY_DIR}/liblammps${LAMMPS_LIB_SUFFIX}.pc DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig) configure_file(FindLAMMPS.cmake.in ${CMAKE_CURRENT_BINARY_DIR}/FindLAMMPS${LAMMPS_LIB_SUFFIX}.cmake @ONLY) @@ -1515,90 +577,40 @@ if(BUILD_EXE) set_target_properties(lmp PROPERTIES OUTPUT_NAME ${LAMMPS_BINARY}) install(TARGETS lmp DESTINATION ${CMAKE_INSTALL_BINDIR}) install(FILES ${LAMMPS_DOC_DIR}/lammps.1 DESTINATION ${CMAKE_INSTALL_MANDIR}/man1 RENAME ${LAMMPS_BINARY}.1) - if(ENABLE_TESTING) - add_test(ShowHelp ${LAMMPS_BINARY} -help) +endif() + +if(BUILD_TOOLS) + add_executable(binary2txt ${LAMMPS_TOOLS_DIR}/binary2txt.cpp) + install(TARGETS binary2txt DESTINATION ${CMAKE_INSTALL_BINDIR}) + + # ninja-build currently does not support fortran. thus we skip building this tool + if(NOT CMAKE_GENERATOR STREQUAL "Ninja") + message(STATUS "Skipping building 'chain.x' with Ninja build tool due to lack of Fortran support") + enable_language(Fortran) + add_executable(chain.x ${LAMMPS_TOOLS_DIR}/chain.f) + target_link_libraries(chain.x ${CMAKE_Fortran_IMPLICIT_LINK_LIBRARIES}) + install(TARGETS chain.x DESTINATION ${CMAKE_INSTALL_BINDIR}) endif() enable_language(C) - get_filename_component(MSI2LMP_SOURCE_DIR ${CMAKE_CURRENT_SOURCE_DIR}/../tools/msi2lmp/src ABSOLUTE) + get_filename_component(MSI2LMP_SOURCE_DIR ${LAMMPS_TOOLS_DIR}/msi2lmp/src ABSOLUTE) file(GLOB MSI2LMP_SOURCES ${MSI2LMP_SOURCE_DIR}/[^.]*.c) add_executable(msi2lmp ${MSI2LMP_SOURCES}) target_link_libraries(msi2lmp m) install(TARGETS msi2lmp DESTINATION ${CMAKE_INSTALL_BINDIR}) install(FILES ${LAMMPS_DOC_DIR}/msi2lmp.1 DESTINATION ${CMAKE_INSTALL_MANDIR}/man1) - endif() - - -############################################################################### -# Build documentation -############################################################################### -option(BUILD_DOC "Build LAMMPS documentation" OFF) -if(BUILD_DOC) - include(ProcessorCount) - ProcessorCount(NPROCS) - find_package(PythonInterp 3 REQUIRED) - - set(VIRTUALENV ${PYTHON_EXECUTABLE} -m virtualenv) - - file(GLOB DOC_SOURCES ${LAMMPS_DOC_DIR}/src/[^.]*.txt) - file(GLOB PDF_EXTRA_SOURCES ${LAMMPS_DOC_DIR}/src/lammps_commands*.txt ${LAMMPS_DOC_DIR}/src/lammps_support.txt ${LAMMPS_DOC_DIR}/src/lammps_tutorials.txt) - list(REMOVE_ITEM DOC_SOURCES ${PDF_EXTRA_SOURCES}) - - add_custom_command( - OUTPUT docenv - COMMAND ${VIRTUALENV} docenv - ) - - set(DOCENV_BINARY_DIR ${CMAKE_BINARY_DIR}/docenv/bin) - - add_custom_command( - OUTPUT requirements.txt - DEPENDS docenv - COMMAND ${CMAKE_COMMAND} -E copy ${LAMMPS_DOC_DIR}/utils/requirements.txt requirements.txt - COMMAND ${DOCENV_BINARY_DIR}/pip install -r requirements.txt --upgrade - COMMAND ${DOCENV_BINARY_DIR}/pip install --upgrade ${LAMMPS_DOC_DIR}/utils/converters - ) - - set(RST_FILES "") - set(RST_DIR ${CMAKE_BINARY_DIR}/rst) - file(MAKE_DIRECTORY ${RST_DIR}) - foreach(TXT_FILE ${DOC_SOURCES}) - get_filename_component(FILENAME ${TXT_FILE} NAME_WE) - set(RST_FILE ${RST_DIR}/${FILENAME}.rst) - list(APPEND RST_FILES ${RST_FILE}) - add_custom_command( - OUTPUT ${RST_FILE} - DEPENDS requirements.txt docenv ${TXT_FILE} - COMMAND ${DOCENV_BINARY_DIR}/txt2rst -o ${RST_DIR} ${TXT_FILE} - ) - endforeach() - - add_custom_command( - OUTPUT html - DEPENDS ${RST_FILES} - COMMAND ${CMAKE_COMMAND} -E copy_directory ${LAMMPS_DOC_DIR}/src ${RST_DIR} - COMMAND ${DOCENV_BINARY_DIR}/sphinx-build -j ${NPROCS} -b html -c ${LAMMPS_DOC_DIR}/utils/sphinx-config -d ${CMAKE_BINARY_DIR}/doctrees ${RST_DIR} html - ) - - add_custom_target( - doc ALL - DEPENDS html - SOURCES ${LAMMPS_DOC_DIR}/utils/requirements.txt ${DOC_SOURCES} - ) - - install(DIRECTORY ${CMAKE_BINARY_DIR}/html DESTINATION ${CMAKE_INSTALL_DOCDIR}) -endif() +include(Documentation) ############################################################################### # Install potential and force field files in data directory ############################################################################### -set(LAMMPS_POTENTIALS_DIR ${CMAKE_INSTALL_FULL_DATADIR}/lammps/potentials) -install(DIRECTORY ${LAMMPS_SOURCE_DIR}/../potentials/ DESTINATION ${LAMMPS_POTENTIALS_DIR}) - -set(LAMMPS_FRC_FILES_DIR ${CMAKE_INSTALL_FULL_DATADIR}/lammps/frc_files) -install(DIRECTORY ${LAMMPS_SOURCE_DIR}/../tools/msi2lmp/frc_files/ DESTINATION ${LAMMPS_FRC_FILES_DIR}) +set(LAMMPS_INSTALL_DATADIR ${CMAKE_INSTALL_FULL_DATADIR}/lammps) +install(DIRECTORY ${LAMMPS_POTENTIALS_DIR} DESTINATION ${LAMMPS_INSTALL_DATADIR}) +if(BUILD_TOOLS) + install(DIRECTORY ${LAMMPS_TOOLS_DIR}/msi2lmp/frc_files DESTINATION ${LAMMPS_INSTALL_DATADIR}) +endif() configure_file(etc/profile.d/lammps.sh.in ${CMAKE_BINARY_DIR}/etc/profile.d/lammps.sh @ONLY) configure_file(etc/profile.d/lammps.csh.in ${CMAKE_BINARY_DIR}/etc/profile.d/lammps.csh @ONLY) @@ -1620,9 +632,9 @@ if(BUILD_LIB AND BUILD_SHARED_LIBS) add_custom_target( install-python ${PYTHON_EXECUTABLE} install.py -v ${LAMMPS_SOURCE_DIR}/version.h - -m ${CMAKE_CURRENT_SOURCE_DIR}/../python/lammps.py + -m ${LAMMPS_PYTHON_DIR}/lammps.py -l ${CMAKE_BINARY_DIR}/liblammps${CMAKE_SHARED_LIBRARY_SUFFIX} - WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR}/../python + WORKING_DIRECTORY ${LAMMPS_PYTHON_DIR} COMMENT "Installing LAMMPS Python module") else() add_custom_target( @@ -1647,43 +659,17 @@ if((BUILD_LIB AND BUILD_SHARED_LIBS) OR (PKG_PYTHON)) -c "import distutils.sysconfig as cg; print(cg.get_python_lib(1,0,prefix='${CMAKE_INSTALL_PREFIX}'))" OUTPUT_VARIABLE PYTHON_DEFAULT_INSTDIR OUTPUT_STRIP_TRAILING_WHITESPACE) set(PYTHON_INSTDIR ${PYTHON_DEFAULT_INSTDIR} CACHE PATH "Installation folder for LAMMPS Python module") - install(FILES ${CMAKE_CURRENT_SOURCE_DIR}/../python/lammps.py DESTINATION ${PYTHON_INSTDIR}) + install(FILES ${LAMMPS_PYTHON_DIR}/lammps.py DESTINATION ${PYTHON_INSTDIR}) endif() endif() -############################################################################### -# Testing -# -# Requires latest gcovr (for GCC 8.1 support):# -# pip install git+https://github.com/gcovr/gcovr.git -############################################################################### -if(ENABLE_COVERAGE) - find_program(GCOVR_BINARY gcovr) - find_package_handle_standard_args(GCOVR DEFAULT_MSG GCOVR_BINARY) - - if(GCOVR_FOUND) - get_filename_component(ABSOLUTE_LAMMPS_SOURCE_DIR ${LAMMPS_SOURCE_DIR} ABSOLUTE) - - add_custom_target( - gen_coverage_xml - COMMAND ${GCOVR_BINARY} -s -x -r ${ABSOLUTE_LAMMPS_SOURCE_DIR} --object-directory=${CMAKE_BINARY_DIR} -o coverage.xml - WORKING_DIRECTORY ${CMAKE_BINARY_DIR} - COMMENT "Generating XML Coverage Report..." - ) - - add_custom_target( - gen_coverage_html - COMMAND ${GCOVR_BINARY} -s --html --html-details -r ${ABSOLUTE_LAMMPS_SOURCE_DIR} --object-directory=${CMAKE_BINARY_DIR} -o coverage.html - WORKING_DIRECTORY ${CMAKE_BINARY_DIR} - COMMENT "Generating HTML Coverage Report..." - ) - endif() -endif() +include(Testing) +include(CodeCoverage) ############################################################################### # Print package summary ############################################################################### -foreach(PKG ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES} ${OTHER_PACKAGES}) +foreach(PKG ${DEFAULT_PACKAGES} ${ACCEL_PACKAGES}) if(PKG_${PKG}) message(STATUS "Building package: ${PKG}") endif() @@ -1742,5 +728,10 @@ if(PKG_KOKKOS) message(STATUS "Kokkos Arch: ${KOKKOS_ARCH}") endif() if(PKG_KSPACE) - message(STATUS "Using ${FFT} as FFT") + message(STATUS "Using ${FFT} as primary FFT library") + if(FFT_SINGLE) + message(STATUS "Using single precision FFTs") + else() + message(STATUS "Using double precision FFTs") + endif() endif() diff --git a/cmake/Modules/CodeCoverage.cmake b/cmake/Modules/CodeCoverage.cmake new file mode 100644 index 0000000000..d018db43d9 --- /dev/null +++ b/cmake/Modules/CodeCoverage.cmake @@ -0,0 +1,28 @@ +############################################################################### +# Coverage +# +# Requires latest gcovr (for GCC 8.1 support):# +# pip install git+https://github.com/gcovr/gcovr.git +############################################################################### +if(ENABLE_COVERAGE) + find_program(GCOVR_BINARY gcovr) + find_package_handle_standard_args(GCOVR DEFAULT_MSG GCOVR_BINARY) + + if(GCOVR_FOUND) + get_filename_component(ABSOLUTE_LAMMPS_SOURCE_DIR ${LAMMPS_SOURCE_DIR} ABSOLUTE) + + add_custom_target( + gen_coverage_xml + COMMAND ${GCOVR_BINARY} -s -x -r ${ABSOLUTE_LAMMPS_SOURCE_DIR} --object-directory=${CMAKE_BINARY_DIR} -o coverage.xml + WORKING_DIRECTORY ${CMAKE_BINARY_DIR} + COMMENT "Generating XML Coverage Report..." + ) + + add_custom_target( + gen_coverage_html + COMMAND ${GCOVR_BINARY} -s --html --html-details -r ${ABSOLUTE_LAMMPS_SOURCE_DIR} --object-directory=${CMAKE_BINARY_DIR} -o coverage.html + WORKING_DIRECTORY ${CMAKE_BINARY_DIR} + COMMENT "Generating HTML Coverage Report..." + ) + endif() +endif() diff --git a/cmake/Modules/Documentation.cmake b/cmake/Modules/Documentation.cmake new file mode 100644 index 0000000000..99f570820a --- /dev/null +++ b/cmake/Modules/Documentation.cmake @@ -0,0 +1,59 @@ +############################################################################### +# Build documentation +############################################################################### +option(BUILD_DOC "Build LAMMPS documentation" OFF) +if(BUILD_DOC) + include(ProcessorCount) + ProcessorCount(NPROCS) + find_package(PythonInterp 3 REQUIRED) + + set(VIRTUALENV ${PYTHON_EXECUTABLE} -m virtualenv) + + file(GLOB DOC_SOURCES ${LAMMPS_DOC_DIR}/src/[^.]*.txt) + file(GLOB PDF_EXTRA_SOURCES ${LAMMPS_DOC_DIR}/src/lammps_commands*.txt ${LAMMPS_DOC_DIR}/src/lammps_support.txt ${LAMMPS_DOC_DIR}/src/lammps_tutorials.txt) + list(REMOVE_ITEM DOC_SOURCES ${PDF_EXTRA_SOURCES}) + + add_custom_command( + OUTPUT docenv + COMMAND ${VIRTUALENV} docenv + ) + + set(DOCENV_BINARY_DIR ${CMAKE_BINARY_DIR}/docenv/bin) + + add_custom_command( + OUTPUT requirements.txt + DEPENDS docenv + COMMAND ${CMAKE_COMMAND} -E copy ${LAMMPS_DOC_DIR}/utils/requirements.txt requirements.txt + COMMAND ${DOCENV_BINARY_DIR}/pip install -r requirements.txt --upgrade + COMMAND ${DOCENV_BINARY_DIR}/pip install --upgrade ${LAMMPS_DOC_DIR}/utils/converters + ) + + set(RST_FILES "") + set(RST_DIR ${CMAKE_BINARY_DIR}/rst) + file(MAKE_DIRECTORY ${RST_DIR}) + foreach(TXT_FILE ${DOC_SOURCES}) + get_filename_component(FILENAME ${TXT_FILE} NAME_WE) + set(RST_FILE ${RST_DIR}/${FILENAME}.rst) + list(APPEND RST_FILES ${RST_FILE}) + add_custom_command( + OUTPUT ${RST_FILE} + DEPENDS requirements.txt docenv ${TXT_FILE} + COMMAND ${DOCENV_BINARY_DIR}/txt2rst -o ${RST_DIR} ${TXT_FILE} + ) + endforeach() + + add_custom_command( + OUTPUT html + DEPENDS ${RST_FILES} + COMMAND ${CMAKE_COMMAND} -E copy_directory ${LAMMPS_DOC_DIR}/src ${RST_DIR} + COMMAND ${DOCENV_BINARY_DIR}/sphinx-build -j ${NPROCS} -b html -c ${LAMMPS_DOC_DIR}/utils/sphinx-config -d ${CMAKE_BINARY_DIR}/doctrees ${RST_DIR} html + ) + + add_custom_target( + doc ALL + DEPENDS html + SOURCES ${LAMMPS_DOC_DIR}/utils/requirements.txt ${DOC_SOURCES} + ) + + install(DIRECTORY ${CMAKE_BINARY_DIR}/html DESTINATION ${CMAKE_INSTALL_DOCDIR}) +endif() diff --git a/cmake/Modules/FindKIM-API.cmake b/cmake/Modules/FindKIM-API.cmake index 5108b0f98c..17c195e62f 100644 --- a/cmake/Modules/FindKIM-API.cmake +++ b/cmake/Modules/FindKIM-API.cmake @@ -37,6 +37,26 @@ # KIM-API-CMAKE_Fortran_COMPILER # +function(_KIMAPI_GET_VERSION _OUT_ver _version_hdr) + if(NOT EXISTS ${_version_hdr}) + message(FATAL_ERROR "Header file ${_version_hdr} not found (check value of KIM-API_INCLUDE_DIR)") + endif() + foreach(_var KIM_VERSION_MAJOR KIM_VERSION_MINOR KIM_VERSION_PATCH) + file(STRINGS ${_version_hdr} _contents REGEX "#define ${_var}[ \t]+") + if(_contents) + string(REGEX REPLACE ".*#define ${_var}[ \t]+([0-9]+).*" "\\1" _${_var} "${_contents}") + if(${_${_var}} STREQUAL "") + message(FATAL_ERROR "Version parsing failed for ${_var} in ${_version_hdr}, got empty return!") + elseif(NOT ${_${_var}} MATCHES "^[0-9]+$") + message(FATAL_ERROR "Version parsing failed for ${_var} in ${_version_hdr}, excepted a number but got ${_${_var}}!") + endif() + else() + message(FATAL_ERROR "No ${_var} line found in include file ${_version_hdr}") + endif() + endforeach() + set(${_OUT_ver} ${_KIM_VERSION_MAJOR}.${_KIM_VERSION_MINOR}.${_KIM_VERSION_PATCH} PARENT_SCOPE) +endfunction() + if(KIM-API_FIND_QUIETLY) set(REQ_OR_QUI "QUIET") else() @@ -54,6 +74,12 @@ if(KIM-API_FOUND) pkg_get_variable(KIM-API_CMAKE_Fortran_COMPILER libkim-api CMAKE_Fortran_COMPILER) endif() +if(KIM-API_INCLUDEDIR) + _KIMAPI_GET_VERSION(KIM-API_VERSION ${KIM-API_INCLUDEDIR}/KIM_Version.h) +else() + set(KIM-API_VERSION 0) +endif() + # handle the QUIETLY and REQUIRED arguments and set KIM-API_FOUND to TRUE # if all listed variables are TRUE -find_package_handle_standard_args(KIM-API REQUIRED_VARS KIM-API_LIBRARIES) +find_package_handle_standard_args(KIM-API REQUIRED_VARS KIM-API_LIBRARIES VERSION_VAR KIM-API_VERSION) diff --git a/cmake/Modules/LAMMPSUtils.cmake b/cmake/Modules/LAMMPSUtils.cmake new file mode 100644 index 0000000000..3ea2b3cb7e --- /dev/null +++ b/cmake/Modules/LAMMPSUtils.cmake @@ -0,0 +1,71 @@ +# Utility functions +function(list_to_bulletpoints result) + list(REMOVE_AT ARGV 0) + set(temp "") + foreach(item ${ARGV}) + set(temp "${temp}* ${item}\n") + endforeach() + set(${result} "${temp}" PARENT_SCOPE) +endfunction(list_to_bulletpoints) + +function(validate_option name values) + string(TOLOWER ${${name}} needle_lower) + string(TOUPPER ${${name}} needle_upper) + list(FIND ${values} ${needle_lower} IDX_LOWER) + list(FIND ${values} ${needle_upper} IDX_UPPER) + if(${IDX_LOWER} LESS 0 AND ${IDX_UPPER} LESS 0) + list_to_bulletpoints(POSSIBLE_VALUE_LIST ${${values}}) + message(FATAL_ERROR "\n########################################################################\n" + "Invalid value '${${name}}' for option ${name}\n" + "\n" + "Possible values are:\n" + "${POSSIBLE_VALUE_LIST}" + "########################################################################") + endif() +endfunction(validate_option) + +function(get_lammps_version version_header variable) + file(READ ${version_header} line) + set(MONTHS x Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Dec) + string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z]+) ([0-9]+)\"" "\\1" day "${line}") + string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z]+) ([0-9]+)\"" "\\2" month "${line}") + string(REGEX REPLACE "#define LAMMPS_VERSION \"([0-9]+) ([A-Za-z]+) ([0-9]+)\"" "\\3" year "${line}") + string(STRIP ${day} day) + string(STRIP ${month} month) + string(STRIP ${year} year) + list(FIND MONTHS "${month}" month) + string(LENGTH ${day} day_length) + string(LENGTH ${month} month_length) + if(day_length EQUAL 1) + set(day "0${day}") + endif() + if(month_length EQUAL 1) + set(month "0${month}") + endif() + set(${variable} "${year}${month}${day}" PARENT_SCOPE) +endfunction() + +function(check_for_autogen_files source_dir) + message(STATUS "Running check for auto-generated files from make-based build system") + file(GLOB SRC_AUTOGEN_FILES ${source_dir}/style_*.h) + file(GLOB SRC_AUTOGEN_PACKAGES ${source_dir}/packages_*.h) + list(APPEND SRC_AUTOGEN_FILES ${SRC_AUTOGEN_PACKAGES} ${source_dir}/lmpinstalledpkgs.h ${source_dir}/lmpgitversion.h) + foreach(_SRC ${SRC_AUTOGEN_FILES}) + get_filename_component(FILENAME "${_SRC}" NAME) + if(EXISTS ${source_dir}/${FILENAME}) + message(FATAL_ERROR "\n########################################################################\n" + "Found header file(s) generated by the make-based build system\n" + "\n" + "Please run\n" + "make -C ${source_dir} purge\n" + "to remove\n" + "########################################################################") + endif() + endforeach() +endfunction() + +macro(pkg_depends PKG1 PKG2) + if(PKG_${PKG1} AND NOT (PKG_${PKG2} OR BUILD_${PKG2})) + message(FATAL_ERROR "${PKG1} package needs LAMMPS to be build with ${PKG2}") + endif() +endmacro() diff --git a/cmake/Modules/Packages/COMPRESS.cmake b/cmake/Modules/Packages/COMPRESS.cmake new file mode 100644 index 0000000000..864b868865 --- /dev/null +++ b/cmake/Modules/Packages/COMPRESS.cmake @@ -0,0 +1,5 @@ +if(PKG_COMPRESS) + find_package(ZLIB REQUIRED) + include_directories(${ZLIB_INCLUDE_DIRS}) + list(APPEND LAMMPS_LINK_LIBS ${ZLIB_LIBRARIES}) +endif() diff --git a/cmake/Modules/Packages/CORESHELL.cmake b/cmake/Modules/Packages/CORESHELL.cmake new file mode 100644 index 0000000000..591477c899 --- /dev/null +++ b/cmake/Modules/Packages/CORESHELL.cmake @@ -0,0 +1,13 @@ +if(PKG_CORESHELL) + set(CORESHELL_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/CORESHELL) + set(CORESHELL_SOURCES) + set_property(GLOBAL PROPERTY "CORESHELL_SOURCES" "${CORESHELL_SOURCES}") + + # detects styles which have a CORESHELL version + RegisterStylesExt(${CORESHELL_SOURCES_DIR} cs CORESHELL_SOURCES) + + get_property(CORESHELL_SOURCES GLOBAL PROPERTY CORESHELL_SOURCES) + + list(APPEND LIB_SOURCES ${CORESHELL_SOURCES}) + include_directories(${CORESHELL_SOURCES_DIR}) +endif() diff --git a/cmake/Modules/Packages/GPU.cmake b/cmake/Modules/Packages/GPU.cmake new file mode 100644 index 0000000000..dab9d51a3f --- /dev/null +++ b/cmake/Modules/Packages/GPU.cmake @@ -0,0 +1,194 @@ +if(PKG_GPU) + if (CMAKE_VERSION VERSION_LESS "3.1") + message(FATAL_ERROR "For the GPU package you need at least cmake-3.1") + endif() + set(GPU_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/GPU) + set(GPU_SOURCES ${GPU_SOURCES_DIR}/gpu_extra.h + ${GPU_SOURCES_DIR}/fix_gpu.h + ${GPU_SOURCES_DIR}/fix_gpu.cpp) + + set(GPU_API "opencl" CACHE STRING "API used by GPU package") + set(GPU_API_VALUES opencl cuda) + set_property(CACHE GPU_API PROPERTY STRINGS ${GPU_API_VALUES}) + validate_option(GPU_API GPU_API_VALUES) + string(TOUPPER ${GPU_API} GPU_API) + + set(GPU_PREC "mixed" CACHE STRING "LAMMPS GPU precision") + set(GPU_PREC_VALUES double mixed single) + set_property(CACHE GPU_PREC PROPERTY STRINGS ${GPU_PREC_VALUES}) + validate_option(GPU_PREC GPU_PREC_VALUES) + string(TOUPPER ${GPU_PREC} GPU_PREC) + + if(GPU_PREC STREQUAL "DOUBLE") + set(GPU_PREC_SETTING "DOUBLE_DOUBLE") + elseif(GPU_PREC STREQUAL "MIXED") + set(GPU_PREC_SETTING "SINGLE_DOUBLE") + elseif(GPU_PREC STREQUAL "SINGLE") + set(GPU_PREC_SETTING "SINGLE_SINGLE") + endif() + + file(GLOB GPU_LIB_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cpp) + file(MAKE_DIRECTORY ${LAMMPS_LIB_BINARY_DIR}/gpu) + + if(GPU_API STREQUAL "CUDA") + find_package(CUDA REQUIRED) + find_program(BIN2C bin2c) + if(NOT BIN2C) + message(FATAL_ERROR "Could not find bin2c, use -DBIN2C=/path/to/bin2c to help cmake finding it.") + endif() + option(CUDPP_OPT "Enable CUDPP_OPT" ON) + option(CUDA_MPS_SUPPORT "Enable tweaks to support CUDA Multi-process service (MPS)" OFF) + if(CUDA_MPS_SUPPORT) + set(GPU_CUDA_MPS_FLAGS "-DCUDA_PROXY") + endif() + + set(GPU_ARCH "sm_30" CACHE STRING "LAMMPS GPU CUDA SM primary architecture (e.g. sm_60)") + + file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu ${CMAKE_CURRENT_SOURCE_DIR}/gpu/[^.]*.cu) + list(REMOVE_ITEM GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_pppm.cu) + + cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu ${LAMMPS_LIB_BINARY_DIR}/gpu) + + if(CUDPP_OPT) + cuda_include_directories(${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini) + file(GLOB GPU_LIB_CUDPP_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/[^.]*.cpp) + file(GLOB GPU_LIB_CUDPP_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini/[^.]*.cu) + endif() + + # build arch/gencode commands for nvcc based on CUDA toolkit version and use choice + # --arch translates directly instead of JIT, so this should be for the preferred or most common architecture + set(GPU_CUDA_GENCODE "-arch=${GPU_ARCH} ") + # Fermi (GPU Arch 2.x) is supported by CUDA 3.2 to CUDA 8.0 + if((CUDA_VERSION VERSION_GREATER "3.1") AND (CUDA_VERSION VERSION_LESS "9.0")) + string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_20,code=[sm_20,compute_20] ") + endif() + # Kepler (GPU Arch 3.x) is supported by CUDA 5 and later + if(CUDA_VERSION VERSION_GREATER "4.9") + string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_30,code=[sm_30,compute_30] -gencode arch=compute_35,code=[sm_35,compute_35] ") + endif() + # Maxwell (GPU Arch 5.x) is supported by CUDA 6 and later + if(CUDA_VERSION VERSION_GREATER "5.9") + string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_50,code=[sm_50,compute_50] -gencode arch=compute_52,code=[sm_52,compute_52] ") + endif() + # Pascal (GPU Arch 6.x) is supported by CUDA 8 and later + if(CUDA_VERSION VERSION_GREATER "7.9") + string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_60,code=[sm_60,compute_60] -gencode arch=compute_61,code=[sm_61,compute_61] ") + endif() + # Volta (GPU Arch 7.0) is supported by CUDA 9 and later + if(CUDA_VERSION VERSION_GREATER "8.9") + string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_70,code=[sm_70,compute_70] ") + endif() + # Turing (GPU Arch 7.5) is supported by CUDA 10 and later + if(CUDA_VERSION VERSION_GREATER "9.9") + string(APPEND GPU_CUDA_GENCODE "-gencode arch=compute_75,code=[sm_75,compute_75] ") + endif() + + cuda_compile_fatbin(GPU_GEN_OBJS ${GPU_LIB_CU} OPTIONS + -DUNIX -O3 --use_fast_math -Wno-deprecated-gpu-targets -DNV_KERNEL -DUCL_CUDADR ${GPU_CUDA_GENCODE} -D_${GPU_PREC_SETTING}) + + cuda_compile(GPU_OBJS ${GPU_LIB_CUDPP_CU} OPTIONS ${CUDA_REQUEST_PIC} + -DUNIX -O3 --use_fast_math -Wno-deprecated-gpu-targets -DUCL_CUDADR ${GPU_CUDA_GENCODE} -D_${GPU_PREC_SETTING}) + + foreach(CU_OBJ ${GPU_GEN_OBJS}) + get_filename_component(CU_NAME ${CU_OBJ} NAME_WE) + string(REGEX REPLACE "^.*_lal_" "" CU_NAME "${CU_NAME}") + add_custom_command(OUTPUT ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h + COMMAND ${BIN2C} -c -n ${CU_NAME} ${CU_OBJ} > ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h + DEPENDS ${CU_OBJ} + COMMENT "Generating ${CU_NAME}_cubin.h") + list(APPEND GPU_LIB_SOURCES ${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h) + endforeach() + set_directory_properties(PROPERTIES ADDITIONAL_MAKE_CLEAN_FILES "${LAMMPS_LIB_BINARY_DIR}/gpu/*_cubin.h") + + + add_library(gpu STATIC ${GPU_LIB_SOURCES} ${GPU_LIB_CUDPP_SOURCES} ${GPU_OBJS}) + target_link_libraries(gpu ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY}) + target_include_directories(gpu PRIVATE ${LAMMPS_LIB_BINARY_DIR}/gpu ${CUDA_INCLUDE_DIRS}) + target_compile_definitions(gpu PRIVATE -D_${GPU_PREC_SETTING} -DMPI_GERYON -DUCL_NO_EXIT ${GPU_CUDA_MPS_FLAGS}) + if(CUDPP_OPT) + target_include_directories(gpu PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini) + target_compile_definitions(gpu PRIVATE -DUSE_CUDPP) + endif() + + list(APPEND LAMMPS_LINK_LIBS gpu) + + add_executable(nvc_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp) + target_compile_definitions(nvc_get_devices PRIVATE -DUCL_CUDADR) + target_link_libraries(nvc_get_devices PRIVATE ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY}) + target_include_directories(nvc_get_devices PRIVATE ${CUDA_INCLUDE_DIRS}) + + + elseif(GPU_API STREQUAL "OPENCL") + find_package(OpenCL REQUIRED) + set(OCL_TUNE "generic" CACHE STRING "OpenCL Device Tuning") + set(OCL_TUNE_VALUES intel fermi kepler cypress generic) + set_property(CACHE OCL_TUNE PROPERTY STRINGS ${OCL_TUNE_VALUES}) + validate_option(OCL_TUNE OCL_TUNE_VALUES) + string(TOUPPER ${OCL_TUNE} OCL_TUNE) + + include(OpenCLUtils) + set(OCL_COMMON_HEADERS ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_preprocessor.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_aux_fun1.h) + + file(GLOB GPU_LIB_CU ${LAMMPS_LIB_SOURCE_DIR}/gpu/[^.]*.cu) + list(REMOVE_ITEM GPU_LIB_CU + ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne.cu + ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne_lj.cu + ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_re_squared.cu + ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_re_squared_lj.cu + ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff.cu + ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_zbl.cu + ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_mod.cu + ) + + foreach(GPU_KERNEL ${GPU_LIB_CU}) + get_filename_component(basename ${GPU_KERNEL} NAME_WE) + string(SUBSTRING ${basename} 4 -1 KERNEL_NAME) + GenerateOpenCLHeader(${KERNEL_NAME} ${CMAKE_CURRENT_BINARY_DIR}/gpu/${KERNEL_NAME}_cl.h ${OCL_COMMON_HEADERS} ${GPU_KERNEL}) + list(APPEND GPU_LIB_SOURCES ${CMAKE_CURRENT_BINARY_DIR}/gpu/${KERNEL_NAME}_cl.h) + endforeach() + + GenerateOpenCLHeader(gayberne ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne.cu) + GenerateOpenCLHeader(gayberne_lj ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_lj_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_gayberne_lj.cu) + GenerateOpenCLHeader(re_squared ${CMAKE_CURRENT_BINARY_DIR}/gpu/re_squared_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_re_squared.cu) + GenerateOpenCLHeader(re_squared_lj ${CMAKE_CURRENT_BINARY_DIR}/gpu/re_squared_lj_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_ellipsoid_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_re_squared_lj.cu) + GenerateOpenCLHeader(tersoff ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff.cu) + GenerateOpenCLHeader(tersoff_zbl ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_zbl_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_zbl_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_zbl.cu) + GenerateOpenCLHeader(tersoff_mod ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_mod_cl.h ${OCL_COMMON_HEADERS} ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_mod_extra.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_tersoff_mod.cu) + + list(APPEND GPU_LIB_SOURCES + ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_cl.h + ${CMAKE_CURRENT_BINARY_DIR}/gpu/gayberne_lj_cl.h + ${CMAKE_CURRENT_BINARY_DIR}/gpu/re_squared_cl.h + ${CMAKE_CURRENT_BINARY_DIR}/gpu/re_squared_lj_cl.h + ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_cl.h + ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_zbl_cl.h + ${CMAKE_CURRENT_BINARY_DIR}/gpu/tersoff_mod_cl.h + ) + + add_library(gpu STATIC ${GPU_LIB_SOURCES}) + target_link_libraries(gpu ${OpenCL_LIBRARIES}) + target_include_directories(gpu PRIVATE ${CMAKE_CURRENT_BINARY_DIR}/gpu ${OpenCL_INCLUDE_DIRS}) + target_compile_definitions(gpu PRIVATE -D_${GPU_PREC_SETTING} -D${OCL_TUNE}_OCL -DMPI_GERYON -DUCL_NO_EXIT) + target_compile_definitions(gpu PRIVATE -DUSE_OPENCL) + + list(APPEND LAMMPS_LINK_LIBS gpu) + + add_executable(ocl_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp) + target_compile_definitions(ocl_get_devices PRIVATE -DUCL_OPENCL) + target_link_libraries(ocl_get_devices PRIVATE ${OpenCL_LIBRARIES}) + target_include_directories(ocl_get_devices PRIVATE ${OpenCL_INCLUDE_DIRS}) + endif() + + # GPU package + FindStyleHeaders(${GPU_SOURCES_DIR} FIX_CLASS fix_ FIX) + + set_property(GLOBAL PROPERTY "GPU_SOURCES" "${GPU_SOURCES}") + + # detects styles which have GPU version + RegisterStylesExt(${GPU_SOURCES_DIR} gpu GPU_SOURCES) + + get_property(GPU_SOURCES GLOBAL PROPERTY GPU_SOURCES) + + list(APPEND LIB_SOURCES ${GPU_SOURCES}) + include_directories(${GPU_SOURCES_DIR}) +endif() diff --git a/cmake/Modules/Packages/KIM.cmake b/cmake/Modules/Packages/KIM.cmake new file mode 100644 index 0000000000..8d17225760 --- /dev/null +++ b/cmake/Modules/Packages/KIM.cmake @@ -0,0 +1,57 @@ +if(PKG_KIM) + set(KIM-API_MIN_VERSION 2.1) + find_package(CURL) + if(CURL_FOUND) + include_directories(${CURL_INCLUDE_DIRS}) + list(APPEND LAMMPS_LINK_LIBS ${CURL_LIBRARIES}) + add_definitions(-DLMP_KIM_CURL) + endif() + find_package(KIM-API QUIET) + if(KIM-API_FOUND) + if (KIM-API_VERSION VERSION_LESS ${KIM-API_MIN_VERSION}) + if ("${DOWNLOAD_KIM}" STREQUAL "") + message(WARNING "Unsuitable KIM-API version \"${KIM-API_VERSION}\" found, but required is at least \"${KIM-API_MIN_VERSION}\". Default behavior set to download and build our own.") + endif() + set(DOWNLOAD_KIM_DEFAULT ON) + else() + set(DOWNLOAD_KIM_DEFAULT OFF) + endif() + else() + if ("${DOWNLOAD_KIM}" STREQUAL "") + message(WARNING "KIM-API package not found. Default behavior set to download and build our own") + endif() + set(DOWNLOAD_KIM_DEFAULT ON) + endif() + option(DOWNLOAD_KIM "Download KIM-API from OpenKIM instead of using an already installed one" ${DOWNLOAD_KIM_DEFAULT}) + if(DOWNLOAD_KIM) + if(CMAKE_GENERATOR STREQUAL "Ninja") + message(FATAL_ERROR "Cannot build downloaded KIM-API library with Ninja build tool") + endif() + message(STATUS "KIM-API download requested - we will build our own") + include(CheckLanguage) + include(ExternalProject) + enable_language(C) + check_language(Fortran) + if(NOT CMAKE_Fortran_COMPILER) + message(FATAL_ERROR "Compiling the KIM-API library requires a Fortran compiler") + endif() + ExternalProject_Add(kim_build + URL https://s3.openkim.org/kim-api/kim-api-2.1.3.txz + URL_MD5 6ee829a1bbba5f8b9874c88c4c4ebff8 + BINARY_DIR build + CMAKE_ARGS -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER} + -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER} + -DCMAKE_Fortran_COMPILER=${CMAKE_Fortran_COMPILER} + -DCMAKE_INSTALL_PREFIX= + -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} + ) + ExternalProject_get_property(kim_build INSTALL_DIR) + set(KIM-API_INCLUDE_DIRS ${INSTALL_DIR}/include/kim-api) + set(KIM-API_LDFLAGS ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/libkim-api${CMAKE_SHARED_LIBRARY_SUFFIX}) + list(APPEND LAMMPS_DEPS kim_build) + else() + find_package(KIM-API ${KIM-API_MIN_VERSION} REQUIRED) + endif() + list(APPEND LAMMPS_LINK_LIBS "${KIM-API_LDFLAGS}") + include_directories(${KIM-API_INCLUDE_DIRS}) +endif() diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake new file mode 100644 index 0000000000..cc1e051629 --- /dev/null +++ b/cmake/Modules/Packages/KOKKOS.cmake @@ -0,0 +1,57 @@ +if(PKG_KOKKOS) + set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos) + set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos) + add_definitions(-DLMP_KOKKOS) + add_subdirectory(${LAMMPS_LIB_KOKKOS_SRC_DIR} ${LAMMPS_LIB_KOKKOS_BIN_DIR}) + + set(Kokkos_INCLUDE_DIRS ${LAMMPS_LIB_KOKKOS_SRC_DIR}/core/src + ${LAMMPS_LIB_KOKKOS_SRC_DIR}/containers/src + ${LAMMPS_LIB_KOKKOS_SRC_DIR}/algorithms/src + ${LAMMPS_LIB_KOKKOS_BIN_DIR}) + include_directories(${Kokkos_INCLUDE_DIRS}) + list(APPEND LAMMPS_LINK_LIBS kokkos) + + set(KOKKOS_PKG_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/KOKKOS) + set(KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/atom_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/atom_vec_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/comm_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/comm_tiled_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/min_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/min_linesearch_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/neighbor_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/neigh_list_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/neigh_bond_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/fix_nh_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/nbin_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/npair_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/npair_halffull_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/domain_kokkos.cpp + ${KOKKOS_PKG_SOURCES_DIR}/modify_kokkos.cpp) + + if(PKG_KSPACE) + list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/gridcomm_kokkos.cpp) + endif() + + set_property(GLOBAL PROPERTY "KOKKOS_PKG_SOURCES" "${KOKKOS_PKG_SOURCES}") + + # detects styles which have KOKKOS version + RegisterStylesExt(${KOKKOS_PKG_SOURCES_DIR} kokkos KOKKOS_PKG_SOURCES) + + # register kokkos-only styles + RegisterNBinStyle(${KOKKOS_PKG_SOURCES_DIR}/nbin_kokkos.h) + RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_kokkos.h) + RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_halffull_kokkos.h) + + if(PKG_USER-DPD) + get_property(KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES) + list(APPEND KOKKOS_PKG_SOURCES ${KOKKOS_PKG_SOURCES_DIR}/npair_ssa_kokkos.cpp) + RegisterNPairStyle(${KOKKOS_PKG_SOURCES_DIR}/npair_ssa_kokkos.h) + set_property(GLOBAL PROPERTY "KOKKOS_PKG_SOURCES" "${KOKKOS_PKG_SOURCES}") + endif() + + get_property(KOKKOS_PKG_SOURCES GLOBAL PROPERTY KOKKOS_PKG_SOURCES) + + list(APPEND LIB_SOURCES ${KOKKOS_PKG_SOURCES}) + include_directories(${KOKKOS_PKG_SOURCES_DIR}) +endif() diff --git a/cmake/Modules/Packages/KSPACE.cmake b/cmake/Modules/Packages/KSPACE.cmake new file mode 100644 index 0000000000..63c42baf2d --- /dev/null +++ b/cmake/Modules/Packages/KSPACE.cmake @@ -0,0 +1,42 @@ +if(PKG_KSPACE) + option(FFT_SINGLE "Use single precision FFTs instead of double precision FFTs" OFF) + set(FFTW "FFTW3") + if(FFT_SINGLE) + set(FFTW "FFTW3F") + add_definitions(-DFFT_SINGLE) + endif() + find_package(${FFTW} QUIET) + if(${FFTW}_FOUND) + set(FFT "FFTW3" CACHE STRING "FFT library for KSPACE package") + else() + set(FFT "KISS" CACHE STRING "FFT library for KSPACE package") + endif() + set(FFT_VALUES KISS FFTW3 MKL) + set_property(CACHE FFT PROPERTY STRINGS ${FFT_VALUES}) + validate_option(FFT FFT_VALUES) + string(TOUPPER ${FFT} FFT) + + if(FFT STREQUAL "FFTW3") + find_package(${FFTW} REQUIRED) + add_definitions(-DFFT_FFTW3) + include_directories(${${FFTW}_INCLUDE_DIRS}) + list(APPEND LAMMPS_LINK_LIBS ${${FFTW}_LIBRARIES}) + elseif(FFT STREQUAL "MKL") + find_package(MKL REQUIRED) + add_definitions(-DFFT_MKL) + include_directories(${MKL_INCLUDE_DIRS}) + list(APPEND LAMMPS_LINK_LIBS ${MKL_LIBRARIES}) + else() + # last option is KISSFFT + add_definitions(-DFFT_KISS) + endif() + + set(FFT_PACK "array" CACHE STRING "Optimization for FFT") + set(FFT_PACK_VALUES array pointer memcpy) + set_property(CACHE FFT_PACK PROPERTY STRINGS ${FFT_PACK_VALUES}) + validate_option(FFT_PACK FFT_PACK_VALUES) + if(NOT FFT_PACK STREQUAL "array") + string(TOUPPER ${FFT_PACK} FFT_PACK) + add_definitions(-DFFT_PACK_${FFT_PACK}) + endif() +endif() diff --git a/cmake/Modules/Packages/LATTE.cmake b/cmake/Modules/Packages/LATTE.cmake new file mode 100644 index 0000000000..de7116780b --- /dev/null +++ b/cmake/Modules/Packages/LATTE.cmake @@ -0,0 +1,38 @@ +if(PKG_LATTE) + enable_language(Fortran) + find_package(LATTE) + if(LATTE_FOUND) + set(DOWNLOAD_LATTE_DEFAULT OFF) + else() + set(DOWNLOAD_LATTE_DEFAULT ON) + endif() + option(DOWNLOAD_LATTE "Download the LATTE library instead of using an already installed one" ${DOWNLOAD_LATTE_DEFAULT}) + if(DOWNLOAD_LATTE) + if (CMAKE_VERSION VERSION_LESS "3.7") # due to SOURCE_SUBDIR + message(FATAL_ERROR "For downlading LATTE you need at least cmake-3.7") + endif() + if(CMAKE_GENERATOR STREQUAL "Ninja") + message(FATAL_ERROR "Cannot build downloaded LATTE library with Ninja build tool") + endif() + message(STATUS "LATTE download requested - we will build our own") + include(ExternalProject) + ExternalProject_Add(latte_build + URL https://github.com/lanl/LATTE/archive/v1.2.1.tar.gz + URL_MD5 85ac414fdada2d04619c8f936344df14 + SOURCE_SUBDIR cmake + CMAKE_ARGS -DCMAKE_INSTALL_PREFIX= ${CMAKE_REQUEST_PIC} + -DBLAS_LIBRARIES=${BLAS_LIBRARIES} -DLAPACK_LIBRARIES=${LAPACK_LIBRARIES} + -DCMAKE_Fortran_COMPILER=${CMAKE_Fortran_COMPILER} -DCMAKE_Fortran_FLAGS=${CMAKE_Fortran_FLAGS} + -DCMAKE_Fortran_FLAGS_${BTYPE}=${CMAKE_Fortran_FLAGS_${BTYPE}} -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE} + ) + ExternalProject_get_property(latte_build INSTALL_DIR) + set(LATTE_LIBRARIES ${INSTALL_DIR}/${CMAKE_INSTALL_LIBDIR}/liblatte.a) + list(APPEND LAMMPS_DEPS latte_build) + else() + find_package(LATTE) + if(NOT LATTE_FOUND) + message(FATAL_ERROR "LATTE library not found, help CMake to find it by setting LATTE_LIBRARY, or set DOWNLOAD_LATTE=ON to download it") + endif() + endif() + list(APPEND LAMMPS_LINK_LIBS ${LATTE_LIBRARIES} ${LAPACK_LIBRARIES}) +endif() diff --git a/cmake/Modules/Packages/MESSAGE.cmake b/cmake/Modules/Packages/MESSAGE.cmake new file mode 100644 index 0000000000..3c1bdde855 --- /dev/null +++ b/cmake/Modules/Packages/MESSAGE.cmake @@ -0,0 +1,29 @@ +if(PKG_MESSAGE) + option(MESSAGE_ZMQ "Use ZeroMQ in MESSAGE package" OFF) + file(GLOB_RECURSE cslib_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.F + ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.c + ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.cpp) + + add_library(cslib STATIC ${cslib_SOURCES}) + if(BUILD_MPI) + target_compile_definitions(cslib PRIVATE -DMPI_YES) + set_target_properties(cslib PROPERTIES OUTPUT_NAME "csmpi") + else() + target_compile_definitions(cslib PRIVATE -DMPI_NO) + target_include_directories(cslib PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/src/STUBS_MPI) + set_target_properties(cslib PROPERTIES OUTPUT_NAME "csnompi") + endif() + + if(MESSAGE_ZMQ) + target_compile_definitions(cslib PRIVATE -DZMQ_YES) + find_package(ZMQ REQUIRED) + target_include_directories(cslib PRIVATE ${ZMQ_INCLUDE_DIRS}) + target_link_libraries(cslib PUBLIC ${ZMQ_LIBRARIES}) + else() + target_compile_definitions(cslib PRIVATE -DZMQ_NO) + target_include_directories(cslib PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/src/STUBS_ZMQ) + endif() + + list(APPEND LAMMPS_LINK_LIBS cslib) + include_directories(${LAMMPS_LIB_SOURCE_DIR}/message/cslib/src) +endif() diff --git a/cmake/Modules/Packages/MSCG.cmake b/cmake/Modules/Packages/MSCG.cmake new file mode 100644 index 0000000000..b442580583 --- /dev/null +++ b/cmake/Modules/Packages/MSCG.cmake @@ -0,0 +1,45 @@ +if(PKG_MSCG) + find_package(GSL REQUIRED) + find_package(MSCG QUIET) + if(MSGC_FOUND) + set(DOWNLOAD_MSCG_DEFAULT OFF) + else() + set(DOWNLOAD_MSCG_DEFAULT ON) + endif() + option(DOWNLOAD_MSCG "Download MSCG library instead of using an already installed one)" ${DOWNLOAD_MSCG_DEFAULT}) + if(DOWNLOAD_MSCG) + if (CMAKE_VERSION VERSION_LESS "3.7") # due to SOURCE_SUBDIR + message(FATAL_ERROR "For downlading MSCG you need at least cmake-3.7") + endif() + if(CMAKE_GENERATOR STREQUAL "Ninja") + message(FATAL_ERROR "Cannot build downloaded MSCG library with Ninja build tool") + endif() + include(ExternalProject) + if(NOT LAPACK_FOUND) + set(EXTRA_MSCG_OPTS "-DLAPACK_LIBRARIES=${CMAKE_CURRENT_BINARY_DIR}/liblinalg.a") + endif() + ExternalProject_Add(mscg_build + URL https://github.com/uchicago-voth/MSCG-release/archive/1.7.3.1.tar.gz + URL_MD5 8c45e269ee13f60b303edd7823866a91 + SOURCE_SUBDIR src/CMake + CMAKE_ARGS -DCMAKE_INSTALL_PREFIX= ${CMAKE_REQUEST_PIC} ${EXTRA_MSCG_OPTS} + BUILD_COMMAND make mscg INSTALL_COMMAND "" + ) + ExternalProject_get_property(mscg_build BINARY_DIR) + set(MSCG_LIBRARIES ${BINARY_DIR}/libmscg.a) + ExternalProject_get_property(mscg_build SOURCE_DIR) + set(MSCG_INCLUDE_DIRS ${SOURCE_DIR}/src) + list(APPEND LAMMPS_DEPS mscg_build) + if(NOT LAPACK_FOUND) + file(MAKE_DIRECTORY ${MSCG_INCLUDE_DIRS}) + add_dependencies(mscg_build linalg) + endif() + else() + find_package(MSCG) + if(NOT MSCG_FOUND) + message(FATAL_ERROR "MSCG not found, help CMake to find it by setting MSCG_LIBRARY and MSCG_INCLUDE_DIRS, or set DOWNLOAD_MSCG=ON to download it") + endif() + endif() + list(APPEND LAMMPS_LINK_LIBS ${MSCG_LIBRARIES} ${GSL_LIBRARIES} ${LAPACK_LIBRARIES}) + include_directories(${MSCG_INCLUDE_DIRS}) +endif() diff --git a/cmake/Modules/Packages/OPT.cmake b/cmake/Modules/Packages/OPT.cmake new file mode 100644 index 0000000000..f2802c757b --- /dev/null +++ b/cmake/Modules/Packages/OPT.cmake @@ -0,0 +1,13 @@ +if(PKG_OPT) + set(OPT_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/OPT) + set(OPT_SOURCES) + set_property(GLOBAL PROPERTY "OPT_SOURCES" "${OPT_SOURCES}") + + # detects styles which have OPT version + RegisterStylesExt(${OPT_SOURCES_DIR} opt OPT_SOURCES) + + get_property(OPT_SOURCES GLOBAL PROPERTY OPT_SOURCES) + + list(APPEND LIB_SOURCES ${OPT_SOURCES}) + include_directories(${OPT_SOURCES_DIR}) +endif() diff --git a/cmake/Modules/Packages/PYTHON.cmake b/cmake/Modules/Packages/PYTHON.cmake new file mode 100644 index 0000000000..4f8959ae38 --- /dev/null +++ b/cmake/Modules/Packages/PYTHON.cmake @@ -0,0 +1,6 @@ +if(PKG_PYTHON) + find_package(PythonLibs REQUIRED) + add_definitions(-DLMP_PYTHON) + include_directories(${PYTHON_INCLUDE_DIR}) + list(APPEND LAMMPS_LINK_LIBS ${PYTHON_LIBRARY}) +endif() diff --git a/cmake/Modules/Packages/QEQ.cmake b/cmake/Modules/Packages/QEQ.cmake new file mode 100644 index 0000000000..94cca30540 --- /dev/null +++ b/cmake/Modules/Packages/QEQ.cmake @@ -0,0 +1,20 @@ +# Fix qeq/fire requires MANYBODY (i.e. COMB and COMB3) to be installed +if(PKG_QEQ) + set(QEQ_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/QEQ) + file(GLOB QEQ_HEADERS ${QEQ_SOURCES_DIR}/fix*.h) + file(GLOB QEQ_SOURCES ${QEQ_SOURCES_DIR}/fix*.cpp) + + if(NOT PKG_MANYBODY) + list(REMOVE_ITEM QEQ_HEADERS ${QEQ_SOURCES_DIR}/fix_qeq_fire.h) + list(REMOVE_ITEM QEQ_SOURCES ${QEQ_SOURCES_DIR}/fix_qeq_fire.cpp) + endif() + set_property(GLOBAL PROPERTY "QEQ_SOURCES" "${QEQ_SOURCES}") + + foreach(MY_HEADER ${QEQ_HEADERS}) + AddStyleHeader(${MY_HEADER} FIX) + endforeach() + + get_property(QEQ_SOURCES GLOBAL PROPERTY QEQ_SOURCES) + list(APPEND LIB_SOURCES ${QEQ_SOURCES}) + include_directories(${QEQ_SOURCES_DIR}) +endif() diff --git a/cmake/Modules/Packages/USER-H5MD.cmake b/cmake/Modules/Packages/USER-H5MD.cmake new file mode 100644 index 0000000000..40ea7b7444 --- /dev/null +++ b/cmake/Modules/Packages/USER-H5MD.cmake @@ -0,0 +1,8 @@ +if(PKG_USER-H5MD) + enable_language(C) + + find_package(HDF5 REQUIRED) + target_link_libraries(h5md ${HDF5_LIBRARIES}) + target_include_directories(h5md PRIVATE ${HDF5_INCLUDE_DIRS}) + include_directories(${HDF5_INCLUDE_DIRS}) +endif() diff --git a/cmake/Modules/Packages/USER-INTEL.cmake b/cmake/Modules/Packages/USER-INTEL.cmake new file mode 100644 index 0000000000..3c0cc7ba24 --- /dev/null +++ b/cmake/Modules/Packages/USER-INTEL.cmake @@ -0,0 +1,118 @@ +if(PKG_USER-INTEL) + check_include_file_cxx(immintrin.h FOUND_IMMINTRIN) + if(NOT FOUND_IMMINTRIN) + message(FATAL_ERROR "immintrin.h header not found, Intel package won't work without it") + endif() + + add_definitions(-DLMP_USER_INTEL) + + set(INTEL_ARCH "cpu" CACHE STRING "Architectures used by USER-INTEL (cpu or knl)") + set(INTEL_ARCH_VALUES cpu knl) + set_property(CACHE INTEL_ARCH PROPERTY STRINGS ${INTEL_ARCH_VALUES}) + validate_option(INTEL_ARCH INTEL_ARCH_VALUES) + string(TOUPPER ${INTEL_ARCH} INTEL_ARCH) + + find_package(Threads QUIET) + if(Threads_FOUND) + set(INTEL_LRT_MODE "threads" CACHE STRING "Long-range threads mode (none, threads, or c++11)") + else() + set(INTEL_LRT_MODE "none" CACHE STRING "Long-range threads mode (none, threads, or c++11)") + endif() + set(INTEL_LRT_VALUES none threads c++11) + set_property(CACHE INTEL_LRT_MODE PROPERTY STRINGS ${INTEL_LRT_VALUES}) + validate_option(INTEL_LRT_MODE INTEL_LRT_VALUES) + string(TOUPPER ${INTEL_LRT_MODE} INTEL_LRT_MODE) + if(INTEL_LRT_MODE STREQUAL "THREADS") + if(Threads_FOUND) + add_definitions(-DLMP_INTEL_USELRT) + list(APPEND LAMMPS_LINK_LIBS ${CMAKE_THREAD_LIBS_INIT}) + else() + message(FATAL_ERROR "Must have working threads library for Long-range thread support") + endif() + endif() + if(INTEL_LRT_MODE STREQUAL "C++11") + add_definitions(-DLMP_INTEL_USERLRT -DLMP_INTEL_LRT11) + endif() + + if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel") + if(CMAKE_CXX_COMPILER_VERSION VERSION_LESS 16) + message(FATAL_ERROR "USER-INTEL needs at least a 2016 Intel compiler, found ${CMAKE_CXX_COMPILER_VERSION}") + endif() + else() + message(WARNING "USER-INTEL gives best performance with Intel compilers") + endif() + + find_package(TBB QUIET) + if(TBB_FOUND) + list(APPEND LAMMPS_LINK_LIBS ${TBB_MALLOC_LIBRARIES}) + else() + add_definitions(-DLMP_INTEL_NO_TBB) + if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel") + message(WARNING "USER-INTEL with Intel compilers should use TBB malloc libraries") + endif() + endif() + + find_package(MKL QUIET) + if(MKL_FOUND) + add_definitions(-DLMP_USE_MKL_RNG) + list(APPEND LAMMPS_LINK_LIBS ${MKL_LIBRARIES}) + else() + message(STATUS "Pair style dpd/intel will be faster with MKL libraries") + endif() + + if((NOT ${CMAKE_SYSTEM_NAME} STREQUAL "Windows") AND (NOT ${LAMMPS_MEMALIGN} STREQUAL "64") AND (NOT ${LAMMPS_MEMALIGN} STREQUAL "128") AND (NOT ${LAMMPS_MEMALIGN} STREQUAL "256")) + message(FATAL_ERROR "USER-INTEL only supports memory alignment of 64, 128 or 256 on this platform") + endif() + + if(INTEL_ARCH STREQUAL "KNL") + if(NOT CMAKE_CXX_COMPILER_ID STREQUAL "Intel") + message(FATAL_ERROR "Must use Intel compiler with USER-INTEL for KNL architecture") + endif() + set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -xHost -qopenmp -qoffload") + set(MIC_OPTIONS "-qoffload-option,mic,compiler,\"-fp-model fast=2 -mGLOB_default_function_attrs=\\\"gather_scatter_loop_unroll=4\\\"\"") + add_compile_options(-xMIC-AVX512 -qoffload -fno-alias -ansi-alias -restrict -qoverride-limits ${MIC_OPTIONS}) + add_definitions(-DLMP_INTEL_OFFLOAD) + else() + if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel") + if(CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.3 OR CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 17.4) + set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -xCOMMON-AVX512") + else() + set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -xHost") + endif() + include(CheckCXXCompilerFlag) + foreach(_FLAG -O2 -fp-model fast=2 -no-prec-div -qoverride-limits -qopt-zmm-usage=high -qno-offload -fno-alias -ansi-alias -restrict) + check_cxx_compiler_flag("${__FLAG}" COMPILER_SUPPORTS${_FLAG}) + if(COMPILER_SUPPORTS${_FLAG}) + add_compile_options(${_FLAG}) + endif() + endforeach() + else() + add_compile_options(-O3 -ffast-math) + endif() + endif() + + # collect sources + set(USER-INTEL_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-INTEL) + set(USER-INTEL_SOURCES ${USER-INTEL_SOURCES_DIR}/fix_intel.cpp + ${USER-INTEL_SOURCES_DIR}/fix_nh_intel.cpp + ${USER-INTEL_SOURCES_DIR}/intel_buffers.cpp + ${USER-INTEL_SOURCES_DIR}/nbin_intel.cpp + ${USER-INTEL_SOURCES_DIR}/npair_intel.cpp) + + set_property(GLOBAL PROPERTY "USER-INTEL_SOURCES" "${USER-INTEL_SOURCES}") + + # detect styles which have a USER-INTEL version + RegisterStylesExt(${USER-INTEL_SOURCES_DIR} intel USER-INTEL_SOURCES) + RegisterNBinStyle(${USER-INTEL_SOURCES_DIR}/nbin_intel.h) + RegisterNPairStyle(${USER-INTEL_SOURCES_DIR}/npair_intel.h) + RegisterFixStyle(${USER-INTEL_SOURCES_DIR}/fix_intel.h) + + get_property(USER-INTEL_SOURCES GLOBAL PROPERTY USER-INTEL_SOURCES) + if(PKG_KSPACE) + list(APPEND USER-INTEL_SOURCES ${USER-INTEL_SOURCES_DIR}/verlet_lrt_intel.cpp) + RegisterIntegrateStyle(${USER-INTEL_SOURCES_DIR}/verlet_lrt_intel.h) + endif() + + list(APPEND LIB_SOURCES ${USER-INTEL_SOURCES}) + include_directories(${USER-INTEL_SOURCES_DIR}) +endif() diff --git a/cmake/Modules/Packages/USER-MOLFILE.cmake b/cmake/Modules/Packages/USER-MOLFILE.cmake new file mode 100644 index 0000000000..16ffc34994 --- /dev/null +++ b/cmake/Modules/Packages/USER-MOLFILE.cmake @@ -0,0 +1,10 @@ +if(PKG_USER-MOLFILE) + set(MOLFILE_INCLUDE_DIRS "${LAMMPS_LIB_SOURCE_DIR}/molfile" CACHE STRING "Path to VMD molfile plugin headers") + add_library(molfile INTERFACE) + target_include_directories(molfile INTERFACE ${MOLFILE_INCLUDE_DIRS}) + # no need to link with -ldl on windows + if(NOT ${CMAKE_SYSTEM_NAME} STREQUAL "Windows") + target_link_libraries(molfile INTERFACE ${CMAKE_DL_LIBS}) + endif() + list(APPEND LAMMPS_LINK_LIBS molfile) +endif() diff --git a/cmake/Modules/Packages/USER-NETCDF.cmake b/cmake/Modules/Packages/USER-NETCDF.cmake new file mode 100644 index 0000000000..a90725bbbc --- /dev/null +++ b/cmake/Modules/Packages/USER-NETCDF.cmake @@ -0,0 +1,6 @@ +if(PKG_USER-NETCDF) + find_package(NetCDF REQUIRED) + include_directories(${NETCDF_INCLUDE_DIRS}) + list(APPEND LAMMPS_LINK_LIBS ${NETCDF_LIBRARIES}) + add_definitions(-DLMP_HAS_NETCDF -DNC_64BIT_DATA=0x0020) +endif() diff --git a/cmake/Modules/Packages/USER-OMP.cmake b/cmake/Modules/Packages/USER-OMP.cmake new file mode 100644 index 0000000000..668f42f10a --- /dev/null +++ b/cmake/Modules/Packages/USER-OMP.cmake @@ -0,0 +1,42 @@ +if(PKG_USER-OMP) + set(USER-OMP_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-OMP) + set(USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/thr_data.cpp + ${USER-OMP_SOURCES_DIR}/thr_omp.cpp + ${USER-OMP_SOURCES_DIR}/fix_omp.cpp + ${USER-OMP_SOURCES_DIR}/fix_nh_omp.cpp + ${USER-OMP_SOURCES_DIR}/fix_nh_sphere_omp.cpp + ${USER-OMP_SOURCES_DIR}/domain_omp.cpp) + add_definitions(-DLMP_USER_OMP) + set_property(GLOBAL PROPERTY "OMP_SOURCES" "${USER-OMP_SOURCES}") + + # detects styles which have USER-OMP version + RegisterStylesExt(${USER-OMP_SOURCES_DIR} omp OMP_SOURCES) + RegisterFixStyle(${USER-OMP_SOURCES_DIR}/fix_omp.h) + + get_property(USER-OMP_SOURCES GLOBAL PROPERTY OMP_SOURCES) + + # manually add package dependent source files from USER-OMP that do not provide styles + + if(PKG_ASPHERE) + list(APPEND USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/fix_nh_asphere_omp.cpp) + endif() + + if(PKG_RIGID) + list(APPEND USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/fix_rigid_nh_omp.cpp) + endif() + + if(PKG_USER-REAXC) + list(APPEND USER-OMP_SOURCES ${USER-OMP_SOURCES_DIR}/reaxc_bond_orders_omp.cpp + ${USER-OMP_SOURCES_DIR}/reaxc_hydrogen_bonds_omp.cpp + ${USER-OMP_SOURCES_DIR}/reaxc_nonbonded_omp.cpp + ${USER-OMP_SOURCES_DIR}/reaxc_bonds_omp.cpp + ${USER-OMP_SOURCES_DIR}/reaxc_init_md_omp.cpp + ${USER-OMP_SOURCES_DIR}/reaxc_torsion_angles_omp.cpp + ${USER-OMP_SOURCES_DIR}/reaxc_forces_omp.cpp + ${USER-OMP_SOURCES_DIR}/reaxc_multi_body_omp.cpp + ${USER-OMP_SOURCES_DIR}/reaxc_valence_angles_omp.cpp) + endif() + + list(APPEND LIB_SOURCES ${USER-OMP_SOURCES}) + include_directories(${USER-OMP_SOURCES_DIR}) +endif() diff --git a/cmake/Modules/Packages/USER-PLUMED.cmake b/cmake/Modules/Packages/USER-PLUMED.cmake new file mode 100644 index 0000000000..5c35e13bda --- /dev/null +++ b/cmake/Modules/Packages/USER-PLUMED.cmake @@ -0,0 +1,91 @@ +if(PKG_USER-PLUMED) + set(PLUMED_MODE "static" CACHE STRING "Linkage mode for Plumed2 library") + set(PLUMED_MODE_VALUES static shared runtime) + set_property(CACHE PLUMED_MODE PROPERTY STRINGS ${PLUMED_MODE_VALUES}) + validate_option(PLUMED_MODE PLUMED_MODE_VALUES) + string(TOUPPER ${PLUMED_MODE} PLUMED_MODE) + + set(PLUMED_LINK_LIBS "") + if(PLUMED_MODE STREQUAL "STATIC") + find_package(LAPACK REQUIRED) + find_package(BLAS REQUIRED) + find_package(GSL REQUIRED) + list(APPEND LAPACK_LIBRARIES ${BLAS_LIBRARIES}) + list(APPEND PLUMED_LINK_LIBS ${LAPACK_LIBRARIES} ${GSL_LIBRARIES}) + find_package(ZLIB QUIET) + if(ZLIB_FOUND) + list(APPEND PLUMED_LINK_LIBS ${ZLIB_LIBRARIES}) + endif() + endif() + + find_package(PkgConfig QUIET) + set(DOWNLOAD_PLUMED_DEFAULT ON) + if(PKG_CONFIG_FOUND) + pkg_check_modules(PLUMED QUIET plumed) + if(PLUMED_FOUND) + set(DOWNLOAD_PLUMED_DEFAULT OFF) + endif() + endif() + + option(DOWNLOAD_PLUMED "Download Plumed package instead of using an already installed one" ${DOWNLOAD_PLUMED_DEFAULT}) + if(DOWNLOAD_PLUMED) + if(CMAKE_GENERATOR STREQUAL "Ninja") + message(FATAL_ERROR "Cannot build downloaded Plumed library with Ninja build tool") + endif() + if(BUILD_MPI) + set(PLUMED_CONFIG_MPI "--enable-mpi") + set(PLUMED_CONFIG_CC ${CMAKE_MPI_C_COMPILER}) + set(PLUMED_CONFIG_CXX ${CMAKE_MPI_CXX_COMPILER}) + else() + set(PLUMED_CONFIG_MPI "--disable-mpi") + set(PLUMED_CONFIG_CC ${CMAKE_C_COMPILER}) + set(PLUMED_CONFIG_CXX ${CMAKE_CXX_COMPILER}) + endif() + if(BUILD_OMP) + set(PLUMED_CONFIG_OMP "--enable-openmp") + else() + set(PLUMED_CONFIG_OMP "--disable-openmp") + endif() + message(STATUS "PLUMED download requested - we will build our own") + include(ExternalProject) + ExternalProject_Add(plumed_build + URL https://github.com/plumed/plumed2/releases/download/v2.5.2/plumed-src-2.5.2.tgz + URL_MD5 bd2f18346c788eb54e1e52f4f6acf41a + BUILD_IN_SOURCE 1 + CONFIGURE_COMMAND /configure --prefix= + ${CONFIGURE_REQUEST_PIC} + --enable-modules=all + ${PLUMED_CONFIG_MPI} + ${PLUMED_CONFIG_OMP} + CXX=${PLUMED_CONFIG_CXX} + CC=${PLUMED_CONFIG_CC} + ) + ExternalProject_get_property(plumed_build INSTALL_DIR) + set(PLUMED_INSTALL_DIR ${INSTALL_DIR}) + list(APPEND LAMMPS_DEPS plumed_build) + if(PLUMED_MODE STREQUAL "STATIC") + add_definitions(-D__PLUMED_WRAPPER_CXX=1) + list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed.a ${PLUMED_LINK_LIBS} ${CMAKE_DL_LIBS}) + elseif(PLUMED_MODE STREQUAL "SHARED") + list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumed${CMAKE_SHARED_LIBRARY_SUFFIX} ${PLUMED_INSTALL_DIR}/lib/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX} ${CMAKE_DL_LIBS}) + elseif(PLUMED_MODE STREQUAL "RUNTIME") + add_definitions(-D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=${PLUMED_INSTALL_DIR}/lib/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}) + list(APPEND LAMMPS_LINK_LIBS ${PLUMED_INSTALL_DIR}/lib/libplumedWrapper.a -rdynamic ${CMAKE_DL_LIBS}) + endif() + set(PLUMED_INCLUDE_DIRS "${PLUMED_INSTALL_DIR}/include") + else() + find_package(PkgConfig REQUIRED) + pkg_check_modules(PLUMED REQUIRED plumed) + if(PLUMED_MODE STREQUAL "STATIC") + add_definitions(-D__PLUMED_WRAPPER_CXX=1) + include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.static) + elseif(PLUMED_MODE STREQUAL "SHARED") + include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.shared) + elseif(PLUMED_MODE STREQUAL "RUNTIME") + add_definitions(-D__PLUMED_HAS_DLOPEN=1 -D__PLUMED_DEFAULT_KERNEL=${PLUMED_LIBDIR}/libplumedKernel${CMAKE_SHARED_LIBRARY_SUFFIX}) + include(${PLUMED_LIBDIR}/plumed/src/lib/Plumed.cmake.runtime) + endif() + list(APPEND LAMMPS_LINK_LIBS ${PLUMED_LOAD}) + endif() + include_directories(${PLUMED_INCLUDE_DIRS}) +endif() diff --git a/cmake/Modules/Packages/USER-QMMM.cmake b/cmake/Modules/Packages/USER-QMMM.cmake new file mode 100644 index 0000000000..e0ae1a46dc --- /dev/null +++ b/cmake/Modules/Packages/USER-QMMM.cmake @@ -0,0 +1,9 @@ +if(PKG_USER-QMMM) + enable_language(Fortran) + enable_language(C) + + message(WARNING "Building QMMM with CMake is still experimental") + find_package(QE REQUIRED) + include_directories(${QE_INCLUDE_DIRS}) + list(APPEND LAMMPS_LINK_LIBS ${QE_LIBRARIES}) +endif() diff --git a/cmake/Modules/Packages/USER-QUIP.cmake b/cmake/Modules/Packages/USER-QUIP.cmake new file mode 100644 index 0000000000..93096a2f54 --- /dev/null +++ b/cmake/Modules/Packages/USER-QUIP.cmake @@ -0,0 +1,5 @@ +if(PKG_USER-QUIP) + enable_language(Fortran) + find_package(QUIP REQUIRED) + list(APPEND LAMMPS_LINK_LIBS ${QUIP_LIBRARIES} ${LAPACK_LIBRARIES}) +endif() diff --git a/cmake/Modules/Packages/USER-SCAFACOS.cmake b/cmake/Modules/Packages/USER-SCAFACOS.cmake new file mode 100644 index 0000000000..475f2585c8 --- /dev/null +++ b/cmake/Modules/Packages/USER-SCAFACOS.cmake @@ -0,0 +1,62 @@ +if(PKG_USER-SCAFACOS) + enable_language(Fortran) + enable_language(C) + + find_package(GSL REQUIRED) + find_package(PkgConfig QUIET) + set(DOWNLOAD_SCAFACOS_DEFAULT ON) + if(PKG_CONFIG_FOUND) + pkg_check_modules(SCAFACOS QUIET scafacos) + if(SCAFACOS_FOUND) + set(DOWNLOAD_SCAFACOS_DEFAULT OFF) + endif() + endif() + option(DOWNLOAD_SCAFACOS "Download ScaFaCoS library instead of using an already installed one" ${DOWNLOAD_SCAFACOS_DEFAULT}) + if(DOWNLOAD_SCAFACOS) + if(CMAKE_GENERATOR STREQUAL "Ninja") + message(FATAL_ERROR "Cannot build downloaded ScaFaCoS library with Ninja build tool") + endif() + message(STATUS "ScaFaCoS download requested - we will build our own") + include(ExternalProject) + ExternalProject_Add(scafacos_build + URL https://github.com/scafacos/scafacos/releases/download/v1.0.1/scafacos-1.0.1.tar.gz + URL_MD5 bd46d74e3296bd8a444d731bb10c1738 + CONFIGURE_COMMAND /configure --prefix= --disable-doc + --enable-fcs-solvers=fmm,p2nfft,direct,ewald,p3m + --with-internal-fftw --with-internal-pfft + --with-internal-pnfft ${CONFIGURE_REQUEST_PIC} + FC=${CMAKE_MPI_Fortran_COMPILER} + CXX=${CMAKE_MPI_CXX_COMPILER} + CC=${CMAKE_MPI_C_COMPILER} + F77= + ) + ExternalProject_get_property(scafacos_build INSTALL_DIR) + set(SCAFACOS_BUILD_DIR ${INSTALL_DIR}) + set(SCAFACOS_INCLUDE_DIRS ${SCAFACOS_BUILD_DIR}/include) + list(APPEND LAMMPS_DEPS scafacos_build) + # list and order from pkg_config file of ScaFaCoS build + list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs.a) + list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_direct.a) + list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_ewald.a) + list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_fmm.a) + list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_p2nfft.a) + list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_p3m.a) + list(APPEND LAMMPS_LINK_LIBS ${GSL_LIBRARIES}) + list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_near.a) + list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_gridsort.a) + list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_resort.a) + list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_redist.a) + list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_common.a) + list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_pnfft.a) + list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_pfft.a) + list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_fftw3_mpi.a) + list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_BUILD_DIR}/lib/libfcs_fftw3.a) + list(APPEND LAMMPS_LINK_LIBS ${MPI_Fortran_LIBRARIES}) + list(APPEND LAMMPS_LINK_LIBS ${MPI_C_LIBRARIES}) + else() + find_package(PkgConfig REQUIRED) + pkg_check_modules(SCAFACOS REQUIRED scafacos) + list(APPEND LAMMPS_LINK_LIBS ${SCAFACOS_LDFLAGS}) + endif() + include_directories(${SCAFACOS_INCLUDE_DIRS}) +endif() diff --git a/cmake/Modules/Packages/USER-SDPD.cmake b/cmake/Modules/Packages/USER-SDPD.cmake new file mode 100644 index 0000000000..530dcf2bd9 --- /dev/null +++ b/cmake/Modules/Packages/USER-SDPD.cmake @@ -0,0 +1,13 @@ +# Fix rigid/meso requires RIGID to be installed +if(PKG_USER-SDPD) + set(USER-SDPD_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/USER-SDPD) + + get_property(hlist GLOBAL PROPERTY FIX) + if(NOT PKG_RIGID) + list(REMOVE_ITEM hlist ${USER-SDPD_SOURCES_DIR}/fix_rigid_meso.h) + list(REMOVE_ITEM LIB_SOURCES ${USER-SDPD_SOURCES_DIR}/fix_rigid_meso.cpp) + endif() + set_property(GLOBAL PROPERTY FIX "${hlist}") + + include_directories(${USER-SDPD_SOURCES_DIR}) +endif() diff --git a/cmake/Modules/Packages/USER-SMD.cmake b/cmake/Modules/Packages/USER-SMD.cmake new file mode 100644 index 0000000000..a868918e37 --- /dev/null +++ b/cmake/Modules/Packages/USER-SMD.cmake @@ -0,0 +1,28 @@ +if(PKG_USER-SMD) + find_package(Eigen3 NO_MODULE) + if(EIGEN3_FOUND) + set(DOWNLOAD_EIGEN3_DEFAULT OFF) + else() + set(DOWNLOAD_EIGEN3_DEFAULT ON) + endif() + option(DOWNLOAD_EIGEN3 "Download Eigen3 instead of using an already installed one)" ${DOWNLOAD_EIGEN3_DEFAULT}) + if(DOWNLOAD_EIGEN3) + message(STATUS "Eigen3 download requested - we will build our own") + include(ExternalProject) + ExternalProject_Add(Eigen3_build + URL http://bitbucket.org/eigen/eigen/get/3.3.7.tar.gz + URL_MD5 f2a417d083fe8ca4b8ed2bc613d20f07 + CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND "" + ) + ExternalProject_get_property(Eigen3_build SOURCE_DIR) + set(EIGEN3_INCLUDE_DIR ${SOURCE_DIR}) + list(APPEND LAMMPS_DEPS Eigen3_build) + else() + find_package(Eigen3 NO_MODULE) + mark_as_advanced(Eigen3_DIR) + if(NOT EIGEN3_FOUND) + message(FATAL_ERROR "Eigen3 not found, help CMake to find it by setting EIGEN3_INCLUDE_DIR, or set DOWNLOAD_EIGEN3=ON to download it") + endif() + endif() + include_directories(${EIGEN3_INCLUDE_DIR}) +endif() diff --git a/cmake/Modules/Packages/USER-VTK.cmake b/cmake/Modules/Packages/USER-VTK.cmake new file mode 100644 index 0000000000..d264577ca2 --- /dev/null +++ b/cmake/Modules/Packages/USER-VTK.cmake @@ -0,0 +1,6 @@ +if(PKG_USER-VTK) + find_package(VTK REQUIRED NO_MODULE) + include(${VTK_USE_FILE}) + add_definitions(-DLAMMPS_VTK) + list(APPEND LAMMPS_LINK_LIBS ${VTK_LIBRARIES}) +endif() diff --git a/cmake/Modules/Packages/VORONOI.cmake b/cmake/Modules/Packages/VORONOI.cmake new file mode 100644 index 0000000000..89fa70bf98 --- /dev/null +++ b/cmake/Modules/Packages/VORONOI.cmake @@ -0,0 +1,45 @@ +if(PKG_VORONOI) + find_package(VORO) + if(VORO_FOUND) + set(DOWNLOAD_VORO_DEFAULT OFF) + else() + set(DOWNLOAD_VORO_DEFAULT ON) + endif() + option(DOWNLOAD_VORO "Download and compile the Voro++ library instead of using an already installed one" ${DOWNLOAD_VORO_DEFAULT}) + if(DOWNLOAD_VORO) + if(CMAKE_GENERATOR STREQUAL "Ninja") + message(FATAL_ERROR "Cannot build downloaded Voro++ library with Ninja build tool") + endif() + message(STATUS "Voro++ download requested - we will build our own") + include(ExternalProject) + + if(BUILD_SHARED_LIBS) + set(VORO_BUILD_CFLAGS "${CMAKE_SHARED_LIBRARY_CXX_FLAGS} ${CMAKE_CXX_FLAGS} ${CMAKE_CXX_FLAGS_${BTYPE}}") + else() + set(VORO_BUILD_CFLAGS "${CMAKE_CXX_FLAGS} ${CMAKE_CXX_FLAGS_${BTYPE}}") + endif() + if(APPLE) + get_filename_component(VORO_CXX ${CMAKE_CXX_COMPILER} NAME_WE) + set(VORO_BUILD_OPTIONS CXX=${VORO_CXX} CFLAGS=${VORO_BUILD_CFLAGS}) + else() + set(VORO_BUILD_OPTIONS CXX=${CMAKE_CXX_COMPILER} CFLAGS=${VORO_BUILD_CFLAGS}) + endif() + + ExternalProject_Add(voro_build + URL https://download.lammps.org/thirdparty/voro++-0.4.6.tar.gz + URL_MD5 2338b824c3b7b25590e18e8df5d68af9 + CONFIGURE_COMMAND "" BUILD_COMMAND make ${VORO_BUILD_OPTIONS} BUILD_IN_SOURCE 1 INSTALL_COMMAND "" + ) + ExternalProject_get_property(voro_build SOURCE_DIR) + set(VORO_LIBRARIES ${SOURCE_DIR}/src/libvoro++.a) + set(VORO_INCLUDE_DIRS ${SOURCE_DIR}/src) + list(APPEND LAMMPS_DEPS voro_build) + else() + find_package(VORO) + if(NOT VORO_FOUND) + message(FATAL_ERROR "Voro++ library not found. Help CMake to find it by setting VORO_LIBRARY and VORO_INCLUDE_DIR, or set DOWNLOAD_VORO=ON to download it") + endif() + endif() + include_directories(${VORO_INCLUDE_DIRS}) + list(APPEND LAMMPS_LINK_LIBS ${VORO_LIBRARIES}) +endif() diff --git a/cmake/Modules/StyleHeaderUtils.cmake b/cmake/Modules/StyleHeaderUtils.cmake index ebaa5dae8e..04883d0292 100644 --- a/cmake/Modules/StyleHeaderUtils.cmake +++ b/cmake/Modules/StyleHeaderUtils.cmake @@ -181,3 +181,88 @@ function(DetectBuildSystemConflict lammps_src_dir) endforeach() endif() endfunction(DetectBuildSystemConflict) + + +function(FindPackagesHeaders path style_class file_pattern headers) + file(GLOB files "${path}/${file_pattern}*.h") + get_property(plist GLOBAL PROPERTY ${headers}) + + foreach(file_name ${files}) + file(STRINGS ${file_name} is_style LIMIT_COUNT 1 REGEX ${style_class}) + if(is_style) + list(APPEND plist ${file_name}) + endif() + endforeach() + set_property(GLOBAL PROPERTY ${headers} "${plist}") +endfunction(FindPackagesHeaders) + +function(RegisterPackages search_path) + FindPackagesHeaders(${search_path} ANGLE_CLASS angle_ PKGANGLE ) # angle ) # force + FindPackagesHeaders(${search_path} ATOM_CLASS atom_vec_ PKGATOM_VEC ) # atom ) # atom atom_vec_hybrid + FindPackagesHeaders(${search_path} BODY_CLASS body_ PKGBODY ) # body ) # atom_vec_body + FindPackagesHeaders(${search_path} BOND_CLASS bond_ PKGBOND ) # bond ) # force + FindPackagesHeaders(${search_path} COMMAND_CLASS "[^.]" PKGCOMMAND ) # command ) # input + FindPackagesHeaders(${search_path} COMPUTE_CLASS compute_ PKGCOMPUTE ) # compute ) # modify + FindPackagesHeaders(${search_path} DIHEDRAL_CLASS dihedral_ PKGDIHEDRAL ) # dihedral ) # force + FindPackagesHeaders(${search_path} DUMP_CLASS dump_ PKGDUMP ) # dump ) # output write_dump + FindPackagesHeaders(${search_path} FIX_CLASS fix_ PKGFIX ) # fix ) # modify + FindPackagesHeaders(${search_path} IMPROPER_CLASS improper_ PKGIMPROPER ) # improper ) # force + FindPackagesHeaders(${search_path} INTEGRATE_CLASS "[^.]" PKGINTEGRATE ) # integrate ) # update + FindPackagesHeaders(${search_path} KSPACE_CLASS "[^.]" PKGKSPACE ) # kspace ) # force + FindPackagesHeaders(${search_path} MINIMIZE_CLASS min_ PKGMINIMIZE ) # minimize ) # update + FindPackagesHeaders(${search_path} NBIN_CLASS nbin_ PKGNBIN ) # nbin ) # neighbor + FindPackagesHeaders(${search_path} NPAIR_CLASS npair_ PKGNPAIR ) # npair ) # neighbor + FindPackagesHeaders(${search_path} NSTENCIL_CLASS nstencil_ PKGNSTENCIL ) # nstencil ) # neighbor + FindPackagesHeaders(${search_path} NTOPO_CLASS ntopo_ PKGNTOPO ) # ntopo ) # neighbor + FindPackagesHeaders(${search_path} PAIR_CLASS pair_ PKGPAIR ) # pair ) # force + FindPackagesHeaders(${search_path} READER_CLASS reader_ PKGREADER ) # reader ) # read_dump + FindPackagesHeaders(${search_path} REGION_CLASS region_ PKGREGION ) # region ) # domain +endfunction(RegisterPackages) + +function(CreatePackagesHeader path filename) + set(temp "") + if(ARGC GREATER 2) + list(REMOVE_AT ARGV 0 1) + foreach(FNAME ${ARGV}) + set_property(DIRECTORY APPEND PROPERTY CMAKE_CONFIGURE_DEPENDS "${FNAME}") + get_filename_component(DNAME ${FNAME} DIRECTORY) + get_filename_component(DNAME ${DNAME} NAME) + get_filename_component(FNAME ${FNAME} NAME) + set(temp "${temp}#undef PACKAGE\n#define PACKAGE \"${DNAME}\"\n") + set(temp "${temp}#include \"${DNAME}/${FNAME}\"\n") + endforeach() + endif() + message(STATUS "Generating ${filename}...") + file(WRITE "${path}/${filename}.tmp" "${temp}" ) + execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different "${path}/${filename}.tmp" "${path}/${filename}") + set_property(DIRECTORY APPEND PROPERTY CMAKE_CONFIGURE_DEPENDS "${path}/${filename}") +endfunction(CreatePackagesHeader) + +function(GeneratePackagesHeader path property style) + get_property(files GLOBAL PROPERTY ${property}) + CreatePackagesHeader("${path}" "packages_${style}.h" ${files}) +endfunction(GeneratePackagesHeader) + +function(GeneratePackagesHeaders output_path) + GeneratePackagesHeader(${output_path} PKGANGLE angle ) # force + GeneratePackagesHeader(${output_path} PKGATOM_VEC atom ) # atom atom_vec_hybrid + GeneratePackagesHeader(${output_path} PKGBODY body ) # atom_vec_body + GeneratePackagesHeader(${output_path} PKGBOND bond ) # force + GeneratePackagesHeader(${output_path} PKGCOMMAND command ) # input + GeneratePackagesHeader(${output_path} PKGCOMPUTE compute ) # modify + GeneratePackagesHeader(${output_path} PKGDIHEDRAL dihedral ) # force + GeneratePackagesHeader(${output_path} PKGDUMP dump ) # output write_dump + GeneratePackagesHeader(${output_path} PKGFIX fix ) # modify + GeneratePackagesHeader(${output_path} PKGIMPROPER improper ) # force + GeneratePackagesHeader(${output_path} PKGINTEGRATE integrate ) # update + GeneratePackagesHeader(${output_path} PKGKSPACE kspace ) # force + GeneratePackagesHeader(${output_path} PKGMINIMIZE minimize ) # update + GeneratePackagesHeader(${output_path} PKGNBIN nbin ) # neighbor + GeneratePackagesHeader(${output_path} PKGNPAIR npair ) # neighbor + GeneratePackagesHeader(${output_path} PKGNSTENCIL nstencil ) # neighbor + GeneratePackagesHeader(${output_path} PKGNTOPO ntopo ) # neighbor + GeneratePackagesHeader(${output_path} PKGPAIR pair ) # force + GeneratePackagesHeader(${output_path} PKGREADER reader ) # read_dump + GeneratePackagesHeader(${output_path} PKGREGION region ) # domain +endfunction(GeneratePackagesHeaders) + diff --git a/cmake/Modules/Testing.cmake b/cmake/Modules/Testing.cmake new file mode 100644 index 0000000000..0eeef00fe9 --- /dev/null +++ b/cmake/Modules/Testing.cmake @@ -0,0 +1,52 @@ +############################################################################### +# Testing +############################################################################### +option(ENABLE_TESTING "Enable testing" OFF) +if(ENABLE_TESTING AND BUILD_EXE) + enable_testing() + option(LAMMPS_TESTING_SOURCE_DIR "Location of lammps-testing source directory" "") + option(LAMMPS_TESTING_GIT_TAG "Git tag of lammps-testing" "master") + mark_as_advanced(LAMMPS_TESTING_SOURCE_DIR LAMMPS_TESTING_GIT_TAG) + + if (CMAKE_VERSION VERSION_GREATER "3.10.3" AND NOT LAMMPS_TESTING_SOURCE_DIR) + include(FetchContent) + + FetchContent_Declare(lammps-testing + GIT_REPOSITORY https://github.com/lammps/lammps-testing.git + GIT_TAG ${LAMMPS_TESTING_GIT_TAG} + ) + + FetchContent_GetProperties(lammps-testing) + if(NOT lammps-testing_POPULATED) + message(STATUS "Downloading tests...") + FetchContent_Populate(lammps-testing) + endif() + + set(LAMMPS_TESTING_SOURCE_DIR ${lammps-testing_SOURCE_DIR}) + elseif(NOT LAMMPS_TESTING_SOURCE_DIR) + message(WARNING "Full test-suite requires CMake >= 3.11 or copy of\n" + "https://github.com/lammps/lammps-testing in LAMMPS_TESTING_SOURCE_DIR") + endif() + + add_test(ShowHelp ${CMAKE_BINARY_DIR}/${LAMMPS_BINARY} -help) + + if(EXISTS ${LAMMPS_TESTING_SOURCE_DIR}) + message(STATUS "Running test discovery...") + + file(GLOB_RECURSE TEST_SCRIPTS ${LAMMPS_TESTING_SOURCE_DIR}/tests/core/*/in.*) + foreach(script_path ${TEST_SCRIPTS}) + get_filename_component(TEST_NAME ${script_path} EXT) + get_filename_component(SCRIPT_NAME ${script_path} NAME) + get_filename_component(PARENT_DIR ${script_path} DIRECTORY) + string(SUBSTRING ${TEST_NAME} 1 -1 TEST_NAME) + string(REPLACE "-" "_" TEST_NAME ${TEST_NAME}) + string(REPLACE "+" "_" TEST_NAME ${TEST_NAME}) + set(TEST_NAME "test_core_${TEST_NAME}_serial") + add_test(${TEST_NAME} ${CMAKE_BINARY_DIR}/${LAMMPS_BINARY} -in ${SCRIPT_NAME}) + set_tests_properties(${TEST_NAME} PROPERTIES WORKING_DIRECTORY ${PARENT_DIR}) + endforeach() + list(LENGTH TEST_SCRIPTS NUM_TESTS) + + message(STATUS "Found ${NUM_TESTS} tests.") + endif() +endif() diff --git a/cmake/README.md b/cmake/README.md index c11326f9d5..01b6f6a60e 100644 --- a/cmake/README.md +++ b/cmake/README.md @@ -33,12 +33,17 @@ tasks, act as a reference and provide examples of typical use cases. * [Package-Specific Configuration Options](#package-specific-configuration-options) * [KSPACE Package](#kspace-package) * [MKL](#mkl) - * [FFTW2](#fftw2) * [FFTW3](#fftw3) + * [BLAS](#blas) * [LAPACK](#lapack) * [PYTHON Package](#python-package) * [GPU Package](#gpu-package) + * [MESSAGE Package](#message-package) + * [MSCG Package](#mscg-package) * [VORONOI Package](#voronoi-package) + * [USER-LATTE Package](#user-latte-package) + * [USER-PLUMED Package](#user-plumed-package) + * [USER-SCAFACOS Package](#user-scafacos-package) * [USER-SMD Package](#user-smd-package) * [Optional Features](#optional-features) * [zlib support](#zlib-support) @@ -50,8 +55,6 @@ tasks, act as a reference and provide examples of typical use cases. * [Building with GNU Compilers](#building-with-gnu-compilers) * [Building with Intel Compilers](#building-with-intel-compilers) * [Building with LLVM/Clang Compilers](#building-with-llvmclang-compilers) - * [Examples](#examples) - ## Quick Start for the Impatient If you want to skip ahead and just run the compilation using `cmake`, please @@ -205,8 +208,10 @@ cmake -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -D PKG_GP Controls if debugging symbols are added to the generated binaries
-
Release (default)
+
RelWithDebInfo (default)
+
Release
Debug
+
MinSizeRel
@@ -249,6 +254,16 @@ cmake -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -D PKG_GP + + LAMMPS_LONGLONG_TO_LONG + Workaround if your system or MPI version does not recognize long long data types + +
+
off (default)
+
on
+
+ + LAMMPS_MEMALIGN controls the alignment of blocks of memory allocated by LAMMPS @@ -271,7 +286,16 @@ cmake -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -D PKG_GP LAMMPS_MACHINE - allows appending a machine suffix to the generate LAMMPS binary + allows appending a machine suffix to the generated LAMMPS binary + +
+
*none* (default)
+
+ + + + LAMMPS_LIB_SUFFIX + allows appending a suffix to the generated LAMMPS library
*none* (default)
@@ -319,8 +343,8 @@ cmake -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -D PKG_GP - LAMMPS_LONGLONG_TO_LONG - Workaround if your system or MPI version does not recognize long long data types + BUILD_TOOLS + control whether to build LAMMPS tools
off (default)
@@ -561,23 +585,6 @@ cmake -C ../cmake/presets/all_on.cmake -C ../cmake/presets/nolib.cmake -D PKG_GP
- - PKG_MEAM - -

A pair style for the modified embedded atom (MEAM) potential.

- -

Please note that the MEAM package has been superseded by the USER-MEAMC package, -which is a direct translation of the MEAM package to C++. USER-MEAMC contains -additional optimizations making it run faster than MEAM on most machines, while -providing the identical features and USER interface.

- - -
-
off (default)
-
on
-
- - PKG_MISC @@ -634,21 +641,6 @@ providing the identical features and USER interface.

- - PKG_REAX - - A pair style which wraps a Fortran library which implements the ReaxFF - potential, which is a universal reactive force field. See the USER-REAXC - package for an alternate implementation in C/C++. Also a fix reax/bonds - command for monitoring molecules as bonds are created and destroyed. - - -
-
off (default)
-
on
-
- - PKG_REPLICA @@ -695,6 +687,16 @@ providing the identical features and USER interface.

+ + PKG_SPIN + Model atomic magnetic spins classically, coupled to atoms moving in the usual manner via MD. Various pair, fix, and compute styles. + +
+
off (default)
+
on
+
+ + PKG_SNAP @@ -757,6 +759,16 @@ providing the identical features and USER interface.

+ + PKG_MESSAGE + Commands to use LAMMPS as either a client or server and couple it to another application. + +
+
off (default)
+
on
+
+ + PKG_MSCG @@ -811,6 +823,18 @@ providing the identical features and USER interface.

+ + PKG_VORONOI + + A compute command which calculates the Voronoi tesselation of a collection of atoms by wrapping the Voro++ library. This can be used to calculate the local volume or each atoms or its near neighbors. + + +
+
off (default)
+
on
+
+ + @@ -825,6 +849,16 @@ providing the identical features and USER interface.

+ + PKG_USER-ADIOS + ADIOS is a high-performance I/O library. This package implements the dump “atom/adios” and dump “custom/adios” commands to write data using the ADIOS library. + +
+
off (default)
+
on
+
+ + PKG_USER-ATC @@ -853,6 +887,18 @@ providing the identical features and USER interface.

+ + PKG_USER-BOCS + + This package provides fix bocs, a modified version of fix npt which includes the pressure correction to the barostat as outlined in: N. J. H. Dunn and W. G. Noid, “Bottom-up coarse-grained models that accurately describe the structure, pressure, and compressibility of molecular liquids,” J. Chem. Phys. 143, 243148 (2015). + + +
+
off (default)
+
on
+
+ + PKG_USER-CGDNA @@ -1142,6 +1188,30 @@ providing the identical features and USER interface.

+ + PKG_USER-PLUMED + + The fix plumed command allows you to use the PLUMED free energy plugin for molecular dynamics to analyze and bias your LAMMPS trajectory on the fly. The PLUMED library is called from within the LAMMPS input script by using the fix plumed command. + + +
+
off (default)
+
on
+
+ + + + PKG_USER-PTM + + A compute ptm/atom command that calculates local structure characterization using the Polyhedral Template Matching methodology. + + +
+
off (default)
+
on
+
+ + PKG_USER-QTB @@ -1197,6 +1267,33 @@ providing the identical features and USER interface.

+ + PKG_USER-SCAFACOS + + A KSpace style which wraps the ScaFaCoS Coulomb solver library to compute long-range Coulombic interactions. + + +
+
off (default)
+
on
+
+ + + + PKG_USER-SDPD + + A pair style for smoothed dissipative particle dynamics (SDPD), which is an + extension of smoothed particle hydrodynamics (SPH) to mesoscale where thermal + fluctuations are important (see the USER-SPH package). Also two fixes for + moving and rigid body integration of SPH/SDPD particles (particles of + atom_style meso). + +
+
off (default)
+
on
+
+ + PKG_USER-SMD @@ -1280,6 +1377,23 @@ providing the identical features and USER interface.

+ + PKG_USER-YAFF + + Some potentials that are also implemented in the Yet Another Force Field (YAFF) code. + The expressions and their use are discussed in the following papers: + + + +
+
off (default)
+
on
+
+ + @@ -1300,14 +1414,27 @@ providing the identical features and USER interface.

FFT

FFT library for KSPACE package

-

If either MKL or FFTW is selected cmake will try to locate these libraries automatically. To control which one should be used please see the options below for each FFT library.

+

If either MKL or FFTW is selected cmake will try to locate + these libraries automatically. To control which one should be used please see + the options below for each FFT library. Otherwise it will default to KISS + FFT.

-
KISS
FFTW3
FFTW2
MKL
+
KISS (default)
+
+ + + + FFT_SINGLE + Use single-precision floating-point in FFT + +
+
off (default = double precision)
+
on
@@ -1325,60 +1452,6 @@ providing the identical features and USER interface.

-### MKL - - - - - - - - - - - - - - - - - - - - - -
OptionDescriptionValues
MKL_INCLUDE_DIRS -
MKL_LIBRARIES -
- -TODO static vs dynamic linking - -### FFTW2 - - - - - - - - - - - - - - - - - - - - - -
OptionDescriptionValues
FFTW2_INCLUDE_DIRS -
FFTW2_LIBRARIES -
- ### FFTW3 @@ -1392,24 +1465,57 @@ TODO static vs dynamic linking - + - +
FFTW3_INCLUDE_DIRSpath to FFTW3 include files
FFTW3_LIBRARIESlist of paths to FFTW3 libraries
+### MKL + + + + + + + + + + + + + + + + + + + + + +
OptionDescriptionValues
MKL_INCLUDE_DIRSpath to MKL include files +
MKL_LIBRARIESlist of paths to MKL libraries +
+ +### BLAS + +See [FindBLAS documentation](https://cmake.org/cmake/help/latest/module/FindBLAS.html) + ### LAPACK -TODO + +See [FindLAPACK documentation](https://cmake.org/cmake/help/latest/module/FindLAPACK.html) ### PYTHON Package +See [FindPYTHON documentation](https://cmake.org/cmake/help/latest/module/FindPython.html) + ### USER-INTEL Package @@ -1499,10 +1605,11 @@ target API. @@ -1534,13 +1641,14 @@ target API.
sm_20 (Fermi)
-
sm_30 (Kepler)
+
sm_30 (Kepler) (default)
sm_50 (Maxwell)
sm_60 (Pascal)
sm_70 (Volta)
+
sm_75 (Turing)
-### VORONOI Package +### KIM Package -TODO +Requires installation of the KIM library with API v2 -### USER-SMD Package - -Requires a Eigen3 installation +If `DOWNLOAD_KIM` is set, the KIM library will be downloaded and built inside +the CMake build directory. If the KIM library is already on your system (in a +location CMake cannot find it), set the `PKG_CONFIG_PATH` environment variable +so that `libkim-api` can be found. @@ -1551,9 +1659,323 @@ Requires a Eigen3 installation + + + + + + +
DOWNLOAD_KIMDownload KIM API v2 and compile it as part of the build. +
+
off (default)
+
on
+
+
+ +### MESSAGE Package + +This package can optionally include support for messaging via sockets, using the open-source [ZeroMQ library](http://zeromq.org/), which must be installed on your system. + + + + + + + + + + + + + + + + + + + + + + + + + + +
OptionDescriptionValues
MESSAGE_ZMQBuild with ZeroMQ support +
+
off (default)
+
on
+
+
ZMQ_LIBRARY + ZMQ library file (only needed if at custom location) + +
ZMG_INCLUDE_DIR + Provide include directory of existing ZMQ installation (only needed if at custom location) + +
+ +### MSCG Package + +Requires installation of the MSCG library + + + + + + + + + + + + + + + + + + + + + + + + + + +
OptionDescriptionValues
DOWNLOAD_MSCGDownload MSCG and compile it as part of the build +
+
off (default)
+
on
+
+
MSCG_LIBRARY + MSCG library file (only needed if at custom location) + +
MSCG_INCLUDE_DIR + Provide include directory of existing MSCG installation (only needed if at custom location) + +
+ +### VORONOI Package + +Requires installation of the Voro++ library + + + + + + + + + + + + + + + + + + + + + + + + + + +
OptionDescriptionValues
DOWNLOAD_VORODownload Voro++ and compile it as part of the build +
+
off (default)
+
on
+
+
VORO_LIBRARY + Voro++ library file (only needed if at custom location) + +
VORO_INCLUDE_DIR + Provide include directory of existing Voro++ installation (only needed if at custom location) + +
+ +### USER-LATTE Package + +Requires installation of the LATTE library + + + + + + + + + + + + + + + + + + + + + +
OptionDescriptionValues
DOWNLOAD_LATTEDownload LATTE and compile it as part of the build +
+
off (default)
+
on
+
+
LATTE_LIBRARY + LATTE library file (only needed if at custom location) + +
+ +### USER-PLUMED Package + +Requires installation of the PLUMED library + + + + + + + + + + + + + + + + + + + + + +
OptionDescriptionValues
DOWNLOAD_PLUMEDDownload PLUMED and compile it as part of the build +
+
off (default)
+
on
+
+
PLUMED_MODE + Determines the linkage mode for the PLUMED library. + +
+
static (default)
+
shared
+
runtime
+
+
+ +### USER-LATTE Package + +Requires installation of the LATTE library + + + + + + + + + + + + + + + + + + + + + +
OptionDescriptionValues
DOWNLOAD_LATTEDownload LATTE and compile it as part of the build +
+
off (default)
+
on
+
+
LATTE_LIBRARY + LATTE library file (only needed if at custom location) + +
+ +### USER-SMD Package + +Requires installation of the Eigen3 library + + + + + + + + + + + + + + + - + + + + +
OptionDescriptionValues
DOWNLOAD_EIGEN3Download Eigen3 and compile it as part of the build +
+
off (default)
+
on
+
+
EIGEN3_INCLUDE_DIR + Provide include directory of existing Eigen3 installation (only needed if at custom location) + +
+ + +### USER-SCAFACOS Package + +To build with this package, you must download and build the [ScaFaCoS Coulomb solver library](http://www.scafacos.de/) + + + + + + + + + + + + + + + + + + + + + + + @@ -1791,5 +2213,82 @@ cmake -D CMAKE_C_COMPILER=icc -D CMAKE_CXX_COMPILER=icpc -D CMAKE_Fortran_COMPIL cmake -D CMAKE_C_COMPILER=clang -D CMAKE_CXX_COMPILER=clang++ -D CMAKE_Fortran_COMPILER=flang ../cmake ``` +## LAMMPS Developer Options -## Examples + +
OptionDescriptionValues
DOWNLOAD_SCAFACOSDownload SCAFACOS and compile it as part of the build +
+
off (default)
+
on
+
+
SCAFACOS_LIBRARY + SCAFACOS library file (only needed if at custom location) + +
SCAFACOS_INCLUDE_DIR + SCAFACOS include directory (only needed if at custom location) +
+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +
OptionDescriptionValues
ENABLE_TESTINGControl wheather to add tests via CTest +
+
off (default)
+
on
+
+
LAMMPS_TESTING_SOURCE_DIRCustom location of lammps-testing repository (optional). If not specified it will download it via Git +
LAMMPS_TESTING_GIT_TAGIf lammps-testing repository is cloned, this is the tag/commit that will be checked out +
+
master (default)
+
+
ENABLE_COVERAGEEnables code coverage support via gcov and adds a gcovr build target to generate a coverage report. +
+
off (default)
+
on
+
+
ENABLE_SANITIZE_ADDRESSEnables Address Sanitizer support when compiling using GCC or Clang for detecting memory leaks in binaries while running them. See https://clang.llvm.org/docs/AddressSanitizer.html +
+
off (default)
+
on
+
+
ENABLE_SANITIZE_UNDEFINEDEnables Undefined Behavior Sanitizer support when compiling using GCC or Clang for detecting code that is running into undefined behavior of the language. See https://clang.llvm.org/docs/UndefinedBehaviorSanitizer.html +
+
off (default)
+
on
+
+
ENABLE_SANITIZE_THREADEnables Thread Sanitizer support when compiling using GCC or Clang for detecting data races in binaries while running them. See https://clang.llvm.org/docs/ThreadSanitizer.html +
+
off (default)
+
on
+
+
diff --git a/cmake/etc/profile.d/lammps.csh.in b/cmake/etc/profile.d/lammps.csh.in index 42f222d67c..1c13583914 100644 --- a/cmake/etc/profile.d/lammps.csh.in +++ b/cmake/etc/profile.d/lammps.csh.in @@ -1,4 +1,4 @@ # set environment for LAMMPS and msi2lmp executables # to find potential and force field files -if ( "$?LAMMPS_POTENTIALS" == 0 ) setenv LAMMPS_POTENTIALS @LAMMPS_POTENTIALS_DIR@ -if ( "$?MSI2LMP_LIBRARY" == 0 ) setenv MSI2LMP_LIBRARY @LAMMPS_FRC_FILES_DIR@ +if ( "$?LAMMPS_POTENTIALS" == 0 ) setenv LAMMPS_POTENTIALS @LAMMPS_INSTALL_DATADIR@/potentials +if ( "$?MSI2LMP_LIBRARY" == 0 ) setenv MSI2LMP_LIBRARY @LAMMPS_INSTALL_DATADIR@/frc_files diff --git a/cmake/etc/profile.d/lammps.sh.in b/cmake/etc/profile.d/lammps.sh.in index c1967cb5b2..1542a8982f 100644 --- a/cmake/etc/profile.d/lammps.sh.in +++ b/cmake/etc/profile.d/lammps.sh.in @@ -1,5 +1,5 @@ # set environment for LAMMPS and msi2lmp executables # to find potential and force field files -LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS-@LAMMPS_POTENTIALS_DIR@} -MSI2LMP_LIBRARY=${MSI2LMP_LIBRARY-@LAMMPS_FRC_FILES_DIR@} +LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS-@LAMMPS_INSTALL_DATADIR@/potentials} +MSI2LMP_LIBRARY=${MSI2LMP_LIBRARY-@LAMMPS_INSTALL_DATADIR@/frc_files} export LAMMPS_POTENTIALS MSI2LMP_LIBRARY diff --git a/cmake/presets/mingw-cross.cmake b/cmake/presets/mingw-cross.cmake index b53e5a7b93..920b377e48 100644 --- a/cmake/presets/mingw-cross.cmake +++ b/cmake/presets/mingw-cross.cmake @@ -3,9 +3,9 @@ set(WIN_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU REPLICA RIGID SHOCK SNAP SPIN SRD VORONOI USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-INTEL USER-MANIFOLD - USER-MEAMC USER-MESO USER-MISC USER-MOFFF USER-MOLFILE USER-OMP - USER-PHONON USER-PTM USER-QTB USER-REAXC USER-SDPD USER-SMD - USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-YAFF) + USER-MEAMC USER-MESO USER-MISC USER-MGPT USER-MOFFF USER-MOLFILE + USER-OMP USER-PHONON USER-PTM USER-QTB USER-REAXC USER-SDPD + USER-SMD USER-SMTBQ USER-SPH USER-TALLY USER-UEF USER-YAFF) foreach(PKG ${WIN_PACKAGES}) set(PKG_${PKG} ON CACHE BOOL "" FORCE) @@ -14,4 +14,4 @@ endforeach() set(DOWNLOAD_VORO ON CACHE BOOL "" FORCE) set(DOWNLOAD_EIGEN3 ON CACHE BOOL "" FORCE) set(LAMMPS_MEMALIGN "0" CACHE STRING "" FORCE) -set(INTEL_LRT_MODE "none" CACHE STRING "" FORCE) +set(CMAKE_INSTALL_PREFIX "${CMAKE_CURRENT_BINARY_DIR}/lammps-installer") diff --git a/doc/include-file-conventions.md b/doc/include-file-conventions.md new file mode 100644 index 0000000000..132f2ec4eb --- /dev/null +++ b/doc/include-file-conventions.md @@ -0,0 +1,133 @@ +# Outline of include file conventions in LAMMPS + +This purpose of this document is to provide a point of reference +for LAMMPS developers and contributors as to what include files +and definitions to put where into LAMMPS source. +Last change 2019-07-05 + +## Table of Contents + + * [Motivation](#motivation) + * [Rules](#rules) + * [Tools](#tools) + * [Legacy Code](#legacy-code) + +## Motivation + +The conventions outlined in this document are supposed to help make +maintenance of the LAMMPS software easier. By trying to achieve +consistency across files contributed by different developers, it will +become easier for the code maintainers to modify and adjust files and, +overall, the chance for errors or portability issues will be reduced. +The rules employed are supposed to minimize naming conflicts and +simplify dependencies between files and thus speed up compilation. They +may, as well, make otherwise hidden dependencies visible. + +## Rules + +Below are the various rules that are applied. Not all are enforced +strictly and automatically. If there are no significant side effects, +exceptions may be possible for cases where a full compliance to the +rules may require a large effort compared to the benefit. + +### Core Files Versus Package Files + +All rules listed below are most strictly observed for core LAMMPS files, +which are the files that are not part of a package, and the files of the +packages MOLECULE, MANYBODY, KSPACE, and RIGID. On the other end of +the spectrum are USER packages and legacy packages that predate these +rules and thus may not be fully compliant. Also, new contributions +will be checked more closely, while existing code will be incrementally +adapted to the rules as time and required effort permits. + +### System Versus Local Header Files + +All system- or library-provided include files are included with angular +brackets (examples: `#include ` or `#include `) while +include files provided with LAMMPS are included with double quotes +(examples: `#include "pointers.h"` or `#include "compute_temp.h"`). + +For headers declaring functions of the C-library, the corresponding +C++ versions should be included (examples: `#include ` or +`#include `). However, these includes are limited to those defined +in the C++98 standard. Some files thus must use the older style until +the minimum C++ standard requirement of LAMMPS is lifted to C++11 or +even beyond (examples: `#include ` versus `#include ` +or `#include ` versus `#include `). + +### C++ Standard Compliance + +LAMMPS core files currently correspond to the C++98 standard. Files +requiring C++11 or later are only permitted in (optional) packages +and particularly packages that are not part of the list of commonly +used packages such as MOLECULE, KSPACE, MANYBODY, or RIGID. + +Also, LAMMPS uses the C-style stdio library for I/O instead of iostreams. +Since using both at the same time can cause problems, iostreams should +be avoided where possible. + +### Lean Header Files + +Header files will typically contain the definition of a (single) class. +These header files should have as few include statements as possible. +This is particularly important for classes that implement a "style" and +thus use a macro of the kind `SomeStyle(some/name,SomeName)`. These will +all be included in the auto-generated `"some_style.h"` files which +results in a high potential for direct or indirect symbol name clashes. + +In the ideal case, the header would only include one file defining the +parent class. That would typically be either `#include "pointers.h"` for +the `Pointers` class, or a header of a class derived from it like +`#include "pair.h"` for the `Pair` class and so on. References to other +classes inside the class should be make through pointers, for which forward +declarations (inside the `LAMMPS_NS` or the new class' namespace) can +be employed. The full definition will then be included into the corresponding +implementation file. In the given example from above, the header file +would be called `some_name.h` and the implementation `some_name.cpp` (all +lower case with underscores, while the class itself would be in camel case +and no underscores `SomeName`, and the style name with lower case names separated by +a forward slash). + +### Implementation Files + +In the implementation files (typically, those would have the same base name +as the corresponding header with a .cpp extension instead of .h) include +statements should follow the "include what you use" principle. + +### Order of Include Statements + +Include files should be included in this order: +* the header matching the implementation (`some_class.h` for file `some_class.cpp`) +* mpi.h +* system and library headers (anything that is using angular brackets; C-library headers first, then C++) +* LAMMPS local headers (preferably in alphabetical order) + +### Special Cases and Exceptions + +#### pointers.h + +The `pointer.h` header file also includes `cstdio` and `lmptype.h` +(and through it `stdint.h`, `intttypes.h`, cstdlib, and `climits`). +This means any header including `pointers.h` can assume that `FILE`, +`NULL`, `INT_MAX` are defined. + +## Tools + +The [Include What You Use tool](https://include-what-you-use.org/) +can be used to provide supporting information about compliance with +the rules listed here. There are some limitations and the IWYU tool +may give incorrect advice. The tools is activated by setting the +CMake variable `CMAKE_CXX_INCLUDE_WHAT_YOU_USE` variable to the +path of the `include-what-you-use` command. When activated, the +tool will be run after each compilation and provide suggestions for +which include files should be added or removed. + +## Legacy Code + +A lot of code predates the application of the rules in this document +and the rules themselves are a moving target. So there are going to be +significant chunks of code that do not fully comply. This applies +for example to the USER-REAXC, or the USER-ATC package. The LAMMPS +developers are dedicated to make an effort to improve the compliance +and welcome volunteers wanting to help with the process. + diff --git a/doc/lammps.1 b/doc/lammps.1 index ac23e7abf8..ac19749dd6 100644 --- a/doc/lammps.1 +++ b/doc/lammps.1 @@ -1,4 +1,4 @@ -.TH LAMMPS "15 May 2019" "2019-05-15" +.TH LAMMPS "7 August 2019" "2019-08-07" .SH NAME .B LAMMPS \- Molecular Dynamics Simulator. diff --git a/doc/src/Build.txt b/doc/src/Build.txt index df30af36f5..8906549350 100644 --- a/doc/src/Build.txt +++ b/doc/src/Build.txt @@ -29,6 +29,7 @@ as described on the "Install"_Install.html doc page. Build_package Build_extras Build_windows + Build_development END_RST --> @@ -41,7 +42,8 @@ END_RST --> "Optional build settings"_Build_settings.html "Include packages in build"_Build_package.html "Packages with extra build options"_Build_extras.html -"Notes for building LAMMPS on Windows"_Build_windows.html :all(b) +"Notes for building LAMMPS on Windows"_Build_windows.html +"Development build options (CMake only)"_Build_development.html :all(b) If you have problems building LAMMPS, it is often due to software issues on your local machine. If you can, find a local expert to diff --git a/doc/src/Build_basics.txt b/doc/src/Build_basics.txt index fa4ef12586..cde1055419 100644 --- a/doc/src/Build_basics.txt +++ b/doc/src/Build_basics.txt @@ -51,7 +51,7 @@ Serial build (see src/MAKE/Makefile.serial): MPI_INC = -I../STUBS MPI_PATH = -L../STUBS -MPI_LIB = -lmpi_stubs :pre +MPI_LIB = -lmpi_stubs :pre For a parallel build, if MPI is installed on your system in the usual place (e.g. under /usr/local), you do not need to specify the 3 @@ -183,17 +183,17 @@ want. Parallel build (see src/MAKE/Makefile.mpi): -CC = mpicxx -CCFLAGS = -g -O3 -LINK = mpicxx -LINKFLAGS = -g -O :pre +CC = mpicxx +CCFLAGS = -g -O3 +LINK = mpicxx +LINKFLAGS = -g -O :pre Serial build (see src/MAKE/Makefile.serial): -CC = g++ -CCFLAGS = -g -O3 -LINK = g++ -LINKFLAGS = -g -O :pre +CC = g++ +CCFLAGS = -g -O3 +LINK = g++ +LINKFLAGS = -g -O :pre The "compiler/linker settings" section of a Makefile.machine lists compiler and linker settings for your C++ compiler, including @@ -235,12 +235,16 @@ running LAMMPS from Python via its library interface. -D BUILD_EXE=value # yes (default) or no -D BUILD_LIB=value # yes or no (default) --D BUILD_SHARED_LIBS=value # yes or no (default) :pre +-D BUILD_SHARED_LIBS=value # yes or no (default) +-D LAMMPS_LIB_SUFFIX=name # name = mpi, serial, mybox, titan, laptop, etc + # no default value :pre + Setting BUILD_EXE=no will not produce an executable. Setting BUILD_LIB=yes will produce a static library named liblammps.a. Setting both BUILD_LIB=yes and BUILD_SHARED_LIBS=yes will produce a -shared library named liblammps.so. +shared library named liblammps.so. If LAMMPS_LIB_SUFFIX is set the generated +libraries will be named liblammps_name.a or liblammps_name.so instead. [Traditional make]: @@ -310,6 +314,30 @@ current LAMMPS version (HTML and PDF files), from the website :line +Build LAMMPS tools :h4,link(tools) + +Some tools described in "Auxiliary tools"_Tools.html can be built directly +using CMake or Make. + +[CMake variable]: + +-D BUILD_TOOLS=value # yes or no (default) :pre + +The generated binaries will also become part of the LAMMPS installation (see below) + +[Traditional make]: + +cd lammps/tools +make all # build all binaries of tools +make binary2txt # build only binary2txt tool +make chain # build only chain tool +make micelle2d # build only micelle2d tool +make thermo_extract # build only thermo_extract tool +:pre + +:line + + Install LAMMPS after a build :h4,link(install) After building LAMMPS, you may wish to copy the LAMMPS executable of diff --git a/doc/src/Build_cmake.txt b/doc/src/Build_cmake.txt index 265c16e3d4..b2411272eb 100644 --- a/doc/src/Build_cmake.txt +++ b/doc/src/Build_cmake.txt @@ -32,10 +32,18 @@ cmake \[options ...\] ../cmake # configuration with (command-line) cmake make # compilation :pre The cmake command will detect available features, enable selected -packages and options, and will generate the build environment. The make -command will then compile and link LAMMPS, producing (by default) an -executable called "lmp" and a library called "liblammps.a" in the -"build" folder. +packages and options, and will generate the build environment. By default +this build environment will be created for "Unix Makefiles" on most +platforms and particularly on Linux. However, alternate build tools +(e.g. Ninja) and support files for Integrated Development Environments +(IDE) like Eclipse, CodeBlocks, or Kate can be generated, too. This is +selected via the "-G" command line flag. For the rest of the documentation +we will assume that the build environment is generated for makefiles +and thus the make command will be used to compile and link LAMMPS as +indicated above, producing (by default) an executable called "lmp" and +a library called "liblammps.a" in the "build" folder. When generating +a build environment for the "Ninja" build tool, the build command would +be "ninja" instead of "make". If your machine has multiple CPU cores (most do these days), using a command like "make -jN" (with N being the number of available local @@ -44,11 +52,17 @@ LAMMPS or need to re-compile LAMMPS repeatedly, installation of the ccache (= Compiler Cache) software may speed up repeated compilation even more. -After compilation, you can optionally copy the LAMMPS executable and -library into your system folders (by default under $HOME/.local) with: +After compilation, you may optionally install the LAMMPS executable into +your system with: make install # optional, copy LAMMPS executable & library elsewhere :pre +This will install the lammps executable and library (if requested), some +tools (if configured) and additional files like library API headers, +manpages, potential and force field files. The location of the installation +tree is set by the CMake variable "CMAKE_INSTALL_PREFIX" which defaults +to $\{HOME\}/.local + :line There are 3 variants of CMake: a command-line version (cmake), a text mode @@ -106,7 +120,7 @@ The argument can be preceeded or followed by various CMake command-line options. Several useful ones are: -D CMAKE_INSTALL_PREFIX=path # where to install LAMMPS executable/lib if desired --D CMAKE_BUILD_TYPE=type # type = Release or Debug +-D CMAKE_BUILD_TYPE=type # type = RelWithDebInfo (default), Release, MinSizeRel, or Debug -G output # style of output CMake generates -DVARIABLE=value # setting for a LAMMPS feature to enable -D VARIABLE=value # ditto, but cannot come after CMakeLists.txt dir diff --git a/doc/src/Build_development.txt b/doc/src/Build_development.txt new file mode 100644 index 0000000000..16a3d3d20e --- /dev/null +++ b/doc/src/Build_development.txt @@ -0,0 +1,86 @@ +"Higher level section"_Build.html - "LAMMPS WWW Site"_lws - "LAMMPS +Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Commands_all.html) + +:line + +Development build options (CMake only) :h3 + +The CMake build of LAMMPS has a few extra options which are useful during +development, testing or debugging. + +:line + +Verify compilation flags :h4,link(compilation) + +Sometimes it is necessary to verify the complete sequence of compilation flags +generated by the CMake build. To enable a more verbose output during +compilation you can use the following option. + +-D CMAKE_VERBOSE_MAKEFILE=value # value = no (default) or yes :pre + +Another way of doing this without reconfiguration is calling make with variable VERBOSE set to 1: + +make VERBOSE=1 :pre + +:line + +Address, Undefined Behavior, and Thread Sanitizer Support :h4,link(sanitizer) + +Compilers such as GCC and Clang support generating binaries which use different +sanitizers to detect problems in code during run-time. They can detect "memory leaks"_https://clang.llvm.org/docs/AddressSanitizer.html, +code that runs into "undefined behavior"_https://clang.llvm.org/docs/UndefinedBehaviorSanitizer.html of the +language and "data races"_https://clang.llvm.org/docs/ThreadSanitizer.html in threaded code. + +The following settings allow you enable these features if your compiler supports +it. Please note that they come with a performance hit. However, they are +usually faster than using tools like Valgrind. + +-D ENABLE_SANITIZE_ADDRESS=value # enable Address Sanitizer, value = no (default) or yes +-D ENABLE_SANITIZE_UNDEFINED=value # enable Undefined Behaviour Sanitizer, value = no (default) or yes +-D ENABLE_SANITIZE_THREAD=value # enable Thread Sanitizer, value = no (default) or yes +:pre + +:line + +Code Coverage and Testing :h4,link(testing) + +We do extensive regression testing of the LAMMPS code base on a continuous +basis. Some of the logic to do this has been added to the CMake build so +developers can run the tests directly on their workstation. + +NOTE: this is incomplete and only represents a small subset of tests that we run + +-D ENABLE_TESTING=value # enable simple run tests of LAMMPS, value = no (default) or yes +-D LAMMPS_TESTING_SOURCE_DIR=path # path to lammps-testing repository (option if in custom location) +-D LAMMPS_TESTING_GIT_TAG=value # version of lammps-testing repository that should be used, value = master (default) or custom git commit or tag +:pre + +If you enable testing in the CMake build it will create an additional target called "test". You can run them with: + +make test +:pre + +The test cases used come from the lammps-testing repository. They are +derivatives of the examples folder with some modifications to make the run +faster. + +You can also collect code coverage metrics while running the tests by enabling +coverage support during building. + +-D ENABLE_COVERAGE=value # enable coverage measurements, value = no (default) or yes :pre + +This will also add the following targets to generate coverage reports after running the LAMMPS executable: + +make test # run tests first! +make gen_coverage_html # generate coverage report in HTML format +make gen_coverage_xml # generate coverage report in XML format +:pre + +These reports require GCOVR to be installed. The easiest way to do this to install it via pip: + +pip install git+https://github.com/gcovr/gcovr.git :pre +:pre diff --git a/doc/src/Build_extras.txt b/doc/src/Build_extras.txt index 3fc23c5618..0a25a344ca 100644 --- a/doc/src/Build_extras.txt +++ b/doc/src/Build_extras.txt @@ -88,7 +88,7 @@ which GPU hardware to build for. # generic (default) or intel (Intel CPU) or fermi, kepler, cypress (NVIDIA) -D GPU_ARCH=value # primary GPU hardware choice for GPU_API=cuda # value = sm_XX, see below - # default is Cuda-compiler dependent, but typically sm_20 + # default is sm_30 -D CUDPP_OPT=value # optimization setting for GPU_API=cuda # enables CUDA Performance Primitives Optimizations # value = yes (default) or no @@ -172,22 +172,17 @@ KIM package :h4,link(kim) To build with this package, the KIM library with API v2 must be downloaded and built on your system. It must include the KIM models that you want to -use with LAMMPS. If you want to use the "kim_query"_kim_query.html +use with LAMMPS. If you want to use the "kim_query"_kim_commands.html command, you also need to have libcurl installed with the matching development headers and the curl-config tool. -Note that in LAMMPS lingo, a KIM model driver is a pair style -(e.g. EAM or Tersoff). A KIM model is a pair style for a particular -element or alloy and set of parameters, e.g. EAM for Cu with a -specific EAM potential file. Also note that downloading and installing -the KIM API library with all its models, may take a long time (10s of -minutes to hours) to build. Of course you only need to do that once. +See "Obtaining KIM Models"_http://openkim.org/doc/usage/obtaining-models to +learn how to install a pre-build binary of the OpenKIM Repository of Models. +See the list of all KIM models here: https://openkim.org/browse/models -See the list of KIM model drivers here: -https://openkim.org/browse/model-drivers/alphabetical - -See the list of all KIM models here: -https://openkim.org/browse/models/by-model-drivers +(Also note that when downloading and installing from source +the KIM API library with all its models, may take a long time (tens of +minutes to hours) to build. Of course you only need to do that once.) [CMake build]: @@ -307,7 +302,7 @@ files. KOKKOS_ABSOLUTE_PATH = $(shell cd $(KOKKOS_PATH); pwd) export OMPI_CXX = $(KOKKOS_ABSOLUTE_PATH)/config/nvcc_wrapper -CC = mpicxx :pre +CC = mpicxx :pre :line @@ -359,6 +354,9 @@ be installed on your system. [CMake build]: -D MESSAGE_ZMQ=value # build with ZeroMQ support, value = no (default) or yes +-D ZMQ_LIBRARY=path # ZMQ library file (only needed if a custom location) +-D ZMQ_INCLUDE_DIR=path # ZMQ include directory (only needed if a custom location) +:pre [Traditional make]: @@ -371,6 +369,7 @@ simply invoke the lib/message/Install.py script with the specified args: make lib-message # print help message make lib-message args="-m -z" # build with MPI and socket (ZMQ) support make lib-message args="-s" # build as serial lib with no ZMQ support +:pre The build should produce two files: lib/message/cslib/src/libmessage.a and lib/message/Makefile.lammps. The latter is copied from an @@ -803,7 +802,7 @@ dir, using a command like these, which simply invoke the lib/h5md/Install.py script with the specified args: make lib-h5md # print help message -make lib-hm5d args="-m h5cc" # build with h5cc compiler :pre +make lib-h5md args="-m h5cc" # build with h5cc compiler :pre The build should produce two files: lib/h5md/libch5md.a and lib/h5md/Makefile.lammps. The latter is copied from an existing @@ -850,15 +849,15 @@ additional information. For CPUs: OPTFLAGS = -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits -qopt-zmm-usage=high -CCFLAGS = -g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload -fno-alias -ansi-alias -restrict $(OPTFLAGS) -LINKFLAGS = -g -qopenmp $(OPTFLAGS) +CCFLAGS = -g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload -fno-alias -ansi-alias -restrict $(OPTFLAGS) +LINKFLAGS = -g -qopenmp $(OPTFLAGS) LIB = -ltbbmalloc :pre For KNLs: OPTFLAGS = -xMIC-AVX512 -O2 -fp-model fast=2 -no-prec-div -qoverride-limits -CCFLAGS = -g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload -fno-alias -ansi-alias -restrict $(OPTFLAGS) -LINKFLAGS = -g -qopenmp $(OPTFLAGS) +CCFLAGS = -g -qopenmp -DLAMMPS_MEMALIGN=64 -no-offload -fno-alias -ansi-alias -restrict $(OPTFLAGS) +LINKFLAGS = -g -qopenmp $(OPTFLAGS) LIB = -ltbbmalloc :pre :line diff --git a/doc/src/Commands.txt b/doc/src/Commands.txt index bb3fab3683..bcbbe524a8 100644 --- a/doc/src/Commands.txt +++ b/doc/src/Commands.txt @@ -33,6 +33,11 @@ commands in it are used to define a LAMMPS simulation. Commands_bond Commands_kspace +.. toctree:: + :maxdepth: 1 + + Commands_removed + END_RST --> @@ -49,5 +54,7 @@ END_RST --> "Bond, angle, dihedral, improper commands"_Commands_bond.html "KSpace solvers"_Commands_kspace.html :all(b) +"Removed commands and packages"_Commands_removed.html :all(b) + diff --git a/doc/src/Commands_all.txt b/doc/src/Commands_all.txt index 58ca148555..d0d7657c07 100644 --- a/doc/src/Commands_all.txt +++ b/doc/src/Commands_all.txt @@ -50,11 +50,11 @@ An alphabetic list of all general LAMMPS commands. "dump"_dump.html, "dump adios"_dump_adios.html, "dump image"_dump_image.html, -"dump_modify"_dump_modify.html, "dump movie"_dump_image.html, "dump netcdf"_dump_netcdf.html, "dump netcdf/mpiio"_dump_netcdf.html, "dump vtk"_dump_vtk.html, +"dump_modify"_dump_modify.html, "dynamical_matrix"_dynamical_matrix.html, "echo"_echo.html, "fix"_fix.html, @@ -68,7 +68,9 @@ An alphabetic list of all general LAMMPS commands. "improper_style"_improper_style.html, "include"_include.html, "jump"_jump.html, -"kim_query"_kim_query.html, +"kim_init"_kim_commands.html, +"kim_interactions"_kim_commands.html, +"kim_query"_kim_commands.html, "kspace_modify"_kspace_modify.html, "kspace_style"_kspace_style.html, "label"_label.html, diff --git a/doc/src/Commands_bond.txt b/doc/src/Commands_bond.txt index 3d889ac08e..aecbf4cca0 100644 --- a/doc/src/Commands_bond.txt +++ b/doc/src/Commands_bond.txt @@ -28,8 +28,12 @@ OPT. "none"_bond_none.html, "zero"_bond_zero.html, -"hybrid"_bond_hybrid.html :tb(c=3,ea=c) - +"hybrid"_bond_hybrid.html, +, +, +, +, +, "class2 (ko)"_bond_class2.html, "fene (iko)"_bond_fene.html, "fene/expand (o)"_bond_fene_expand.html, @@ -56,8 +60,12 @@ OPT. "none"_angle_none.html, "zero"_angle_zero.html, -"hybrid"_angle_hybrid.html :tb(c=3,ea=c) - +"hybrid"_angle_hybrid.html, +, +, +, +, +, "charmm (iko)"_angle_charmm.html, "class2 (ko)"_angle_class2.html, "class2/p6"_angle_class2.html, @@ -89,14 +97,18 @@ OPT. "none"_dihedral_none.html, "zero"_dihedral_zero.html, -"hybrid"_dihedral_hybrid.html :tb(c=3,ea=c) - +"hybrid"_dihedral_hybrid.html, +, +, +, +, +, "charmm (iko)"_dihedral_charmm.html, "charmmfsw"_dihedral_charmm.html, "class2 (ko)"_dihedral_class2.html, "cosine/shift/exp (o)"_dihedral_cosine_shift_exp.html, "fourier (io)"_dihedral_fourier.html, -"harmonic (io)"_dihedral_harmonic.html, +"harmonic (iko)"_dihedral_harmonic.html, "helix (o)"_dihedral_helix.html, "multi/harmonic (o)"_dihedral_multi_harmonic.html, "nharmonic (o)"_dihedral_nharmonic.html, @@ -117,8 +129,12 @@ OPT. "none"_improper_none.html, "zero"_improper_zero.html, -"hybrid"_improper_hybrid.html :tb(c=3,ea=c) - +"hybrid"_improper_hybrid.html, +, +, +, +, +, "class2 (ko)"_improper_class2.html, "cossq (o)"_improper_cossq.html, "cvff (io)"_improper_cvff.html, diff --git a/doc/src/Commands_compute.txt b/doc/src/Commands_compute.txt index f566702609..e035eb8431 100644 --- a/doc/src/Commands_compute.txt +++ b/doc/src/Commands_compute.txt @@ -66,6 +66,7 @@ KOKKOS, o = USER-OMP, t = OPT. "group/group"_compute_group_group.html, "gyration"_compute_gyration.html, "gyration/chunk"_compute_gyration_chunk.html, +"gyration/shape"_compute_gyration_shape.html, "heat/flux"_compute_heat_flux.html, "heat/flux/tally"_compute_tally.html, "hexorder/atom"_compute_hexorder_atom.html, @@ -80,6 +81,7 @@ KOKKOS, o = USER-OMP, t = OPT. "meso/e/atom"_compute_meso_e_atom.html, "meso/rho/atom"_compute_meso_rho_atom.html, "meso/t/atom"_compute_meso_t_atom.html, +"momentum"_compute_momentum.html, "msd"_compute_msd.html, "msd/chunk"_compute_msd_chunk.html, "msd/nongauss"_compute_msd_nongauss.html, diff --git a/doc/src/Commands_fix.txt b/doc/src/Commands_fix.txt index d2d781d4b2..cfd2bcf2ef 100644 --- a/doc/src/Commands_fix.txt +++ b/doc/src/Commands_fix.txt @@ -232,6 +232,7 @@ OPT. "wall/lj1043"_fix_wall.html, "wall/lj126"_fix_wall.html, "wall/lj93 (k)"_fix_wall.html, +"wall/morse"_fix_wall.html, "wall/piston"_fix_wall_piston.html, "wall/reflect (k)"_fix_wall_reflect.html, "wall/region"_fix_wall_region.html, diff --git a/doc/src/Commands_pair.txt b/doc/src/Commands_pair.txt index e9925b0e0b..47d4c40d8e 100644 --- a/doc/src/Commands_pair.txt +++ b/doc/src/Commands_pair.txt @@ -27,8 +27,11 @@ OPT. "none"_pair_none.html, "zero"_pair_zero.html, "hybrid (k)"_pair_hybrid.html, -"hybrid/overlay (k)"_pair_hybrid.html :tb(c=4,ea=c) - +"hybrid/overlay (k)"_pair_hybrid.html, +, +, +, +, "adp (o)"_pair_adp.html, "agni (o)"_pair_agni.html, "airebo (io)"_pair_airebo.html, @@ -62,6 +65,7 @@ OPT. "colloid (go)"_pair_colloid.html, "comb (o)"_pair_comb.html, "comb3"_pair_comb.html, +"cosine/squared"_pair_cosine_squared.html, "coul/cut (gko)"_pair_coul.html, "coul/cut/soft (o)"_pair_fep_soft.html, "coul/debye (gko)"_pair_coul.html, @@ -219,6 +223,8 @@ OPT. "sph/rhosum"_pair_sph_rhosum.html, "sph/taitwater"_pair_sph_taitwater.html, "sph/taitwater/morris"_pair_sph_taitwater_morris.html, +"spin/dipole/cut"_pair_spin_dipole.html, +"spin/dipole/long"_pair_spin_dipole.html, "spin/dmi"_pair_spin_dmi.html, "spin/exchange"_pair_spin_exchange.html, "spin/magelec"_pair_spin_magelec.html, diff --git a/doc/src/Commands_removed.txt b/doc/src/Commands_removed.txt new file mode 100644 index 0000000000..1eee6e45e0 --- /dev/null +++ b/doc/src/Commands_removed.txt @@ -0,0 +1,66 @@ +"Higher level section"_Commands.html - "LAMMPS WWW Site"_lws - "LAMMPS +Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Commands.html) + +:line + +Removed commands and packages :h3 + +This page lists LAMMPS commands and packages that have been removed from +the distribution and provides suggestions for alternatives or replacements. +LAMMPS has special dummy styles implemented, that will stop LAMMPS and +print a suitable error message in most cases, when a style/command is used +that has been removed. + +Fix ave/spatial and fix ave/spatial/sphere :h4 + +The fixes ave/spatial and ave/spatial/sphere have been removed from LAMMPS +since they were superseded by the more general and extensible "chunk +infrastructure". Here the system is partitioned in one of many possible +ways through the "compute chunk/atom"_compute_chunk_atom.html command +and then averaging is done using "fix ave/chunk"_fix_ave_chunk.html. +Please refer to the "chunk HOWTO"_Howto_chunk.html section for an overview. + +MEAM package :h4 + +The MEAM package has been removed since it was superseded by the +"USER-MEAMC package"_Package_details.html#PKG-USER-MEAMC. The code in +the USER-MEAMC package is a translation of the Fortran code of MEAM into C++, +which removes several restrictions (e.g. there can be multiple instances +in hybrid pair styles) and allows for some optimizations leading +to better performance. The new pair style "meam/c"_pair_meamc.html has +the exact same syntax as the old "meam" pair style and thus pair style +"meam"_pair_meamc.html is an alias to the new style and backward +compatibility of old inputs is preserved. + +REAX package :h4 + +The REAX package has been removed since it was superseded by the +"USER-REAXC package"_Package_details.html#PKG-USER-REAXC. The USER-REAXC +package has been tested to yield equivalent results to the REAX package, +offers better performance, supports OpenMP multi-threading via USER-OMP, +and GPU and threading parallelization through KOKKOS. The new pair styles +are not syntax compatible with the removed reax pair style, so input +files will have to be adapted. + +USER-CUDA package :h4 + +The USER-CUDA package had been removed, since it had been unmaintained +for a long time and had known bugs and problems. Significant parts of +the design were transferred to the +"KOKKOS package"_Package_details.html#PKG-KOKKOS, which has similar +performance characteristics on Nvidia GPUs. Both, the KOKKOS +and the "GPU package"_Package_details.html#PKG-GPU are maintained +and allow running LAMMPS with GPU acceleration. + +restart2data tool :h4 + +The functionality of the restart2data tool has been folded into the +LAMMPS executable directly instead of having a separate tool. A +combination of the commands "read_restart"_read_restart.html and +"write_data"_write_data.html can be used to the same effect. For added +convenience this conversion can also be triggered by "command line +flags"_Run_options.html diff --git a/doc/src/Eqs/angle_class2_p6.tex b/doc/src/Eqs/angle_class2_p6.tex new file mode 100644 index 0000000000..37fd87e9ec --- /dev/null +++ b/doc/src/Eqs/angle_class2_p6.tex @@ -0,0 +1,15 @@ +\documentclass[12pt]{article} + +\pagestyle{empty} +\begin{document} + +$$ + E_{a} = K_2\left(\theta - \theta_0\right)^2 + K_3\left(\theta - \theta_0\right)^3 + K_4\left(\theta - \theta_0\right)^4 + K_5\left(\theta - \theta_0\right)^5 + K_6\left(\theta - \theta_0\right)^6 +$$ + +\end{document} + +%%% Local Variables: +%%% mode: latex +%%% TeX-master: t +%%% End: diff --git a/doc/src/Eqs/angle_cosine_buck6d.tex b/doc/src/Eqs/angle_cosine_buck6d.tex new file mode 100644 index 0000000000..49be2fc8c2 --- /dev/null +++ b/doc/src/Eqs/angle_cosine_buck6d.tex @@ -0,0 +1,15 @@ +\documentclass[12pt]{article} + +\pagestyle{empty} +\begin{document} + +$$ + E = K \left[ 1 + \cos(n\theta - \theta_0)\right] +$$ + +\end{document} + +%%% Local Variables: +%%% mode: latex +%%% TeX-master: t +%%% End: diff --git a/doc/src/Eqs/compute_shape_parameters.jpg b/doc/src/Eqs/compute_shape_parameters.jpg new file mode 100644 index 0000000000..9e2374561b Binary files /dev/null and b/doc/src/Eqs/compute_shape_parameters.jpg differ diff --git a/doc/src/Eqs/compute_shape_parameters.tex b/doc/src/Eqs/compute_shape_parameters.tex new file mode 100644 index 0000000000..8298efc6e0 --- /dev/null +++ b/doc/src/Eqs/compute_shape_parameters.tex @@ -0,0 +1,13 @@ +\documentclass[12pt]{article} + +\pagestyle{empty} +\begin{document} + +\begin{eqnarray*} + c = l_z - 0.5(l_y+l_x) \\ + b = l_y - l_x \\ + k = \frac{3}{2} \frac{l_x^2+l_y^2+l_z^2}{(l_x+l_y+l_z)^2} - \frac{1}{2} +\end{eqnarray*} + +\end{document} + diff --git a/doc/src/Eqs/improper_inversion_harmonic.tex b/doc/src/Eqs/improper_inversion_harmonic.tex new file mode 100644 index 0000000000..a1607a1149 --- /dev/null +++ b/doc/src/Eqs/improper_inversion_harmonic.tex @@ -0,0 +1,15 @@ +\documentclass[12pt]{article} + +\pagestyle{empty} +\begin{document} + +$$ + E = K \left(\theta - \theta_0\right)^2 +$$ + +\end{document} + +%%% Local Variables: +%%% mode: latex +%%% TeX-master: t +%%% End: diff --git a/doc/src/Eqs/pair_agni.tex b/doc/src/Eqs/pair_agni.tex new file mode 100644 index 0000000000..b9aa7882fc --- /dev/null +++ b/doc/src/Eqs/pair_agni.tex @@ -0,0 +1,18 @@ +\documentclass[12pt]{article} + +\pagestyle{empty} +\begin{document} + +\begin{eqnarray*} + F_i^u & = & \sum_t^{N_t}\alpha_t \cdot \exp\left[-\frac{\left(d_{i,t}^u\right)^2}{2l^2}\right] \\ + d_{i,t}^u & = & \left|\left| V_i^u(\eta) - V_t^u(\eta) \right|\right| \\ + V_i^u(\eta) & = & \sum_{j \neq i}\frac{r^u_{ij}}{r_{ij}} \cdot e^{-\left(\frac{r_{ij}}{\eta} \right)^2} \cdot f_d\left(r_{ij}\right) \\ + f_d\left(r_{ij}\right) & = & \frac{1}{2} \left[\cos\left(\frac{\pi r_{ij}}{R_c}\right) + 1 \right] +\end{eqnarray*} + +\end{document} + +%%% Local Variables: +%%% mode: latex +%%% TeX-master: t +%%% End: diff --git a/doc/src/Eqs/pair_buck6d.txt b/doc/src/Eqs/pair_buck6d.tex similarity index 91% rename from doc/src/Eqs/pair_buck6d.txt rename to doc/src/Eqs/pair_buck6d.tex index 4888444d8c..903c0685be 100644 --- a/doc/src/Eqs/pair_buck6d.txt +++ b/doc/src/Eqs/pair_buck6d.tex @@ -1,6 +1,7 @@ \documentclass[12pt]{article} \begin{document} +\pagestyle{empty} \begin{eqnarray*} E = A e^{-\kappa r} - \frac{C}{r^6} \cdot \frac{1}{1 + D r^{14}} \qquad r < r_c \\ diff --git a/doc/src/Eqs/pair_cosine_squared.jpg b/doc/src/Eqs/pair_cosine_squared.jpg new file mode 100644 index 0000000000..682800652d Binary files /dev/null and b/doc/src/Eqs/pair_cosine_squared.jpg differ diff --git a/doc/src/Eqs/pair_cosine_squared.tex b/doc/src/Eqs/pair_cosine_squared.tex new file mode 100644 index 0000000000..96ac6a305e --- /dev/null +++ b/doc/src/Eqs/pair_cosine_squared.tex @@ -0,0 +1,16 @@ +\documentclass[12pt]{article} + +\usepackage{amsmath} + +\begin{document} + +\begin{align*} +E = +\begin{cases} +-\epsilon& \quad r < \sigma \\ +-\epsilon\cos\left(\frac{\pi\left(r - \sigma\right)}{2\left(r_c - \sigma\right)}\right)&\quad \sigma \leq r < r_c \\ +0& \quad r \geq r_c +\end{cases} +\end{align*} + +\end{document} diff --git a/doc/src/Eqs/pair_cosine_squared_wca.jpg b/doc/src/Eqs/pair_cosine_squared_wca.jpg new file mode 100644 index 0000000000..086bc63673 Binary files /dev/null and b/doc/src/Eqs/pair_cosine_squared_wca.jpg differ diff --git a/doc/src/Eqs/pair_cosine_squared_wca.tex b/doc/src/Eqs/pair_cosine_squared_wca.tex new file mode 100644 index 0000000000..c086be9306 --- /dev/null +++ b/doc/src/Eqs/pair_cosine_squared_wca.tex @@ -0,0 +1,11 @@ +\documentstyle[12pt]{article} + +\begin{document} + +$$ + E = \epsilon \left[ \left(\frac{\sigma}{r}\right)^{12} - + 2\left(\frac{\sigma}{r}\right)^6 + 1\right] + , \quad r < \sigma +$$ + +\end{document} diff --git a/doc/src/Eqs/pair_coul_gauss.tex b/doc/src/Eqs/pair_coul_gauss.tex new file mode 100644 index 0000000000..1eb9c05a6f --- /dev/null +++ b/doc/src/Eqs/pair_coul_gauss.tex @@ -0,0 +1,15 @@ +\documentclass[12pt]{article} + +\pagestyle{empty} +\begin{document} + +$$ + E = \frac{C_{q_i q_j}}{\epsilon r_{ij}}\,\, \textrm{erf}\left(\alpha_{ij} r_{ij}\right)\quad\quad\quad r < r_c +$$ + +\end{document} + +%%% Local Variables: +%%% mode: latex +%%% TeX-master: t +%%% End: diff --git a/doc/src/Eqs/pair_kolmogorov_crespi_full.jpg b/doc/src/Eqs/pair_kolmogorov_crespi_full.jpg index e9d306d505..7ac14f3d0b 100644 Binary files a/doc/src/Eqs/pair_kolmogorov_crespi_full.jpg and b/doc/src/Eqs/pair_kolmogorov_crespi_full.jpg differ diff --git a/doc/src/Eqs/pair_kolmogorov_crespi_full.tex b/doc/src/Eqs/pair_kolmogorov_crespi_full.tex index 606aa8b5fe..16bbc25abf 100644 --- a/doc/src/Eqs/pair_kolmogorov_crespi_full.tex +++ b/doc/src/Eqs/pair_kolmogorov_crespi_full.tex @@ -27,7 +27,7 @@ V_{ij} & = & e^{-\lambda (r_{ij} -z_0)} \left [ C + f(\rho_{ij}) + f(\rho_{ji}) - A \left ( \frac{r_{ij}}{z_0}\right )^{-6} \right ] \\ \rho_{ij}^2 & = & r_{ij}^2 - ({\bf r}_{ij}\cdot {\bf n}_{i})^2 \\[15pt] \rho_{ji}^2 & = & r_{ij}^2 - ({\bf r}_{ij}\cdot {\bf n}_{j})^2 \\[15pt] - f(\rho) & = & e^{-(\rho/\delta)^2} \sum_{n=0}^2 C_{2n} { \rho/\delta }^{2n} + f(\rho) & = & e^{-(\rho/\delta)^2} \sum_{n=0}^2 C_{2n} { (\rho/\delta) }^{2n} \end{eqnarray*} \endgroup \end{document} diff --git a/doc/src/Eqs/pair_spin_dipole.jpg b/doc/src/Eqs/pair_spin_dipole.jpg new file mode 100644 index 0000000000..e648547ec3 Binary files /dev/null and b/doc/src/Eqs/pair_spin_dipole.jpg differ diff --git a/doc/src/Eqs/pair_spin_dipole.tex b/doc/src/Eqs/pair_spin_dipole.tex new file mode 100644 index 0000000000..27f0bc4d2d --- /dev/null +++ b/doc/src/Eqs/pair_spin_dipole.tex @@ -0,0 +1,42 @@ +\documentclass[preview]{standalone} +\usepackage{varwidth} +\usepackage[utf8x]{inputenc} +\usepackage{amsmath,amssymb,graphics,bm,setspace} + +\begin{document} +\begin{varwidth}{50in} + \begin{equation} + \mathcal{H}_{\rm long}= + -\frac{\mu_{0} \left( \mu_B\right)^2}{4\pi} + \sum_{i,j,i\neq j}^{N} + \frac{g_i g_j}{r_{ij}^3} + \Big(3 + \left(\bm{e}_{ij}\cdot \bm{s}_{i}\right) + \left(\bm{e}_{ij}\cdot \bm{s}_{j}\right) + -\bm{s}_i\cdot\bm{s}_j \Big) + \nonumber + \end{equation} + \begin{equation} + \bm{\omega}_i = + \frac{\mu_0 (\mu_B)^2}{4\pi\hbar}\sum_{j} + \frac{g_i g_j}{r_{ij}^3} + \, \Big( + 3\,(\bm{e}_{ij}\cdot\bm{s}_{j})\bm{e}_{ij} + -\bm{s}_{j} \Big) \nonumber + \end{equation} + \begin{equation} + \bm{F}_i = + \frac{3\, \mu_0 (\mu_B)^2}{4\pi} \sum_j + \frac{g_i g_j}{r_{ij}^4} + \Big[\big( (\bm{s}_i\cdot\bm{s}_j) + -5(\bm{e}_{ij}\cdot\bm{s}_i) + (\bm{e}_{ij}\cdot\bm{s}_j)\big) \bm{e}_{ij}+ + \big( + (\bm{e}_{ij}\cdot\bm{s}_i)\bm{s}_j+ + (\bm{e}_{ij}\cdot\bm{s}_j)\bm{s}_i + \big) + \Big] + \nonumber + \end{equation} +\end{varwidth} +\end{document} diff --git a/doc/src/Eqs/pair_spin_long_range.jpg b/doc/src/Eqs/pair_spin_long_range.jpg new file mode 100644 index 0000000000..bc133d10cf Binary files /dev/null and b/doc/src/Eqs/pair_spin_long_range.jpg differ diff --git a/doc/src/Eqs/pair_spin_long_range.tex b/doc/src/Eqs/pair_spin_long_range.tex new file mode 100644 index 0000000000..493879e4dd --- /dev/null +++ b/doc/src/Eqs/pair_spin_long_range.tex @@ -0,0 +1,20 @@ +\documentclass[preview]{standalone} +\usepackage{varwidth} +\usepackage[utf8x]{inputenc} +\usepackage{amsmath,amssymb,graphics,bm,setspace} + +\begin{document} +\begin{varwidth}{50in} + \begin{equation} + \mathcal{H}_{\rm long}= + -\frac{\mu_{0} \left( \mu_B\right)^2}{4\pi} + \sum_{i,j,i\neq j}^{N} + \frac{g_i g_j}{r_{ij}^3} + \Big(3 + \left(\bm{e}_{ij}\cdot \bm{s}_{i}\right) + \left(\bm{e}_{ij}\cdot \bm{s}_{j}\right) + -\bm{s}_i\cdot\bm{s}_j \Big) + \nonumber + \end{equation} +\end{varwidth} +\end{document} diff --git a/doc/src/Eqs/pair_spin_long_range_force.jpg b/doc/src/Eqs/pair_spin_long_range_force.jpg new file mode 100644 index 0000000000..71d2acbe5a Binary files /dev/null and b/doc/src/Eqs/pair_spin_long_range_force.jpg differ diff --git a/doc/src/Eqs/pair_spin_long_range_force.tex b/doc/src/Eqs/pair_spin_long_range_force.tex new file mode 100644 index 0000000000..62f8ce1374 --- /dev/null +++ b/doc/src/Eqs/pair_spin_long_range_force.tex @@ -0,0 +1,23 @@ +\documentclass[preview]{standalone} +\usepackage{varwidth} +\usepackage[utf8x]{inputenc} +\usepackage{amsmath,amssymb,graphics,bm,setspace} + +\begin{document} +\begin{varwidth}{50in} + \begin{equation} + \bm{F}_i = + \frac{\mu_0 (\mu_B)^2}{4\pi} \sum_j + \frac{g_i g_j}{r_{ij}^4} + \Big[\big( (\bm{s}_i\cdot\bm{s}_j) + -5(\bm{e}_{ij}\cdot\bm{s}_i) + (\bm{e}_{ij}\cdot\bm{s}_j)\big) \bm{e}_{ij}+ + \big( + (\bm{e}_{ij}\cdot\bm{s}_i)\bm{s}_j+ + (\bm{e}_{ij}\cdot\bm{s}_j)\bm{s}_i + \big) + \Big] + \nonumber + \end{equation} +\end{varwidth} +\end{document} diff --git a/doc/src/Eqs/pair_spin_long_range_magforce.jpg b/doc/src/Eqs/pair_spin_long_range_magforce.jpg new file mode 100644 index 0000000000..d6a83a0c27 Binary files /dev/null and b/doc/src/Eqs/pair_spin_long_range_magforce.jpg differ diff --git a/doc/src/Eqs/pair_spin_long_range_magforce.tex b/doc/src/Eqs/pair_spin_long_range_magforce.tex new file mode 100644 index 0000000000..ad40cf9d8b --- /dev/null +++ b/doc/src/Eqs/pair_spin_long_range_magforce.tex @@ -0,0 +1,17 @@ +\documentclass[preview]{standalone} +\usepackage{varwidth} +\usepackage[utf8x]{inputenc} +\usepackage{amsmath,amssymb,graphics,bm,setspace} + +\begin{document} +\begin{varwidth}{50in} + \begin{equation} + \bm{\omega}_i = + \frac{\mu_0 (\mu_B)^2}{4\pi\hbar}\sum_{j} + \frac{g_i g_j}{r_{ij}^3} + \, \Big( + 3\,(\bm{e}_{ij}\cdot\bm{s}_{j})\bm{e}_{ij} + -\bm{s}_{j} \Big) \nonumber + \end{equation} +\end{varwidth} +\end{document} diff --git a/doc/src/Errors_messages.txt b/doc/src/Errors_messages.txt index 4f3bbe8c24..c131b10ec6 100644 --- a/doc/src/Errors_messages.txt +++ b/doc/src/Errors_messages.txt @@ -610,6 +610,62 @@ This means there is something invalid about the topology definitions. :dd The data file header lists bonds but no bond types. :dd +{Bond/react: Cannot use fix bond/react with non-molecular systems} :dt + +Only systems with bonds that can be changed can be used. Atom_style +template does not qualify. :dd + +{Bond/react: Rmax cutoff is longer than pairwise cutoff} :dt + +This is not allowed because bond creation is done using the pairwise +neighbor list. :dd + +{Bond/react: Molecule template ID for fix bond/react does not exist} :dt + +A valid molecule template must have been created with the molecule +command. :dd + +{Bond/react: Reaction templates must contain the same number of atoms} :dt + +There should be a one-to-one correspondence between atoms in the +pre-reacted and post-reacted templates, as specified by the map file. :dd + +{Bond/react: Unknown section in map file} :dt + +Please ensure reaction map files are properly formatted. :dd + +{Bond/react: Atom affected by reaction too close to template edge} :dt + +This means an atom which changes type or connectivity during the +reaction is too close to an 'edge' atom defined in the superimpose +file. This could cause incorrect assignment of bonds, angle, etc. +Generally, this means you must include more atoms in your templates, +such that there are at least two atoms between each atom involved in +the reaction and an edge atom. :dd + +{Bond/react: Fix bond/react needs ghost atoms from farther away} :dt + +This is because a processor needs to superimpose the entire unreacted +molecule template onto simulation atoms it knows about. The +comm_modify cutoff command can be used to extend the communication +range. :dd + +{Bond/react: A deleted atom cannot remain bonded to an atom that is not deleted} :dt + +Self-explanatory. :dd + +{Bond/react special bond generation overflow} :dt + +The number of special bonds per-atom created by a reaction exceeds the +system setting. See the read_data or create_box command for how to +specify this value. :dd + +{Bond/react topology/atom exceed system topology/atom} :dt + +The number of bonds, angles etc per-atom created by a reaction exceeds +the system setting. See the read_data or create_box command for how to +specify this value. :dd + {Both restart files must use % or neither} :dt Self-explanatory. :dd @@ -2146,10 +2202,6 @@ Self-explanatory. :dd This is a current restriction in LAMMPS. :dd -{Cannot use pair hybrid with GPU neighbor list builds} :dt - -Neighbor list builds must be done on the CPU for this pair style. :dd - {Cannot use pair tail corrections with 2d simulations} :dt The correction factors are only currently defined for 3d systems. :dd @@ -2386,6 +2438,14 @@ Self-explanatory. :dd Self-explanatory. :dd +{Compute gyration ID does not exist for compute gyration/shape} :dt + +Self-explanatory. Provide a valid compute ID. :dd + +{Compute gyration/shape compute ID does not point to a gyration compute} :dt + +Self-explanatory. Provide and ID of a compute gyration command. :dd + {Compute ID for compute reduce does not exist} :dt Self-explanatory. :dd @@ -5467,10 +5527,6 @@ Self-explanatory. :dd For this pair style, you cannot run part of the force calculation on the host. See the package command. :dd -{GPU split param must be positive for hybrid pair styles} :dt - -See the package gpu command. :dd - {GPUs are requested but Kokkos has not been compiled for CUDA} :dt Re-compile Kokkos with CUDA support to use GPUs. :dd @@ -5729,6 +5785,16 @@ definitions. :dd The data file header lists improper but no improper types. :dd +{Incompatible KIM Simulator Model} :dt + +The requested KIM Simulator Model was defined for a different MD code +and thus is not compatible with LAMMPS. :dd + +{Incompatible units for KIM Simulator Model} :dt + +The selected unit style is not compatible with the requested KIM +Simulator Model. :dd + {Incomplete use of variables in create_atoms command} :dt The var and set options must be used together. :dd @@ -5828,6 +5894,12 @@ Must have periodic x,y dimensions and non-periodic z dimension to use Must have periodic x,y dimensions and non-periodic z dimension to use 2d slab option with pppm/disp. :dd +{Incorrect conversion in format string} :dt + +A format style variable was not using either a %f, a %g, or a %e conversion. +Or an immediate variable with format suffix was not using either +a %f, a %g or a %e conversion in the format suffix. :dd + {Incorrect element names in ADP potential file} :dt The element names in the ADP file do not match those requested. :dd @@ -5836,6 +5908,11 @@ The element names in the ADP file do not match those requested. :dd The element names in the EAM file do not match those requested. :dd +{Incorrect format of ... section in data file} :dt + +Number or type of values per line in the given section of the data file +is not consistent with the requirements for this section. :dd + {Incorrect format in COMB potential file} :dt Incorrect number of words per line in the potential file. :dd @@ -6988,6 +7065,12 @@ The atom style defined does not have this attribute. :dd The atom style defined does not have these attributes. :dd +{KIM Simulator Model has no Model definition} :dt + +There is no model definition (key: model-defn) in the KIM Simulator +Model. Please contact the OpenKIM database maintainers to verify +and potentially correct this. :dd + {KOKKOS package does not yet support comm_style tiled} :dt Self-explanatory. :dd @@ -7035,6 +7118,18 @@ Self-explanatory. :dd One or more GPUs must be used when Kokkos is compiled for CUDA. :dd +{Kspace_modify mesh parameter must be all zero or all positive} :dt + +Valid kspace mesh parameters are >0. The code will try to auto-detect +suitable values when all three mesh sizes are set to zero (the default). :dd + +{Kspace_modify mesh/disp parameter must be all zero or all positive} :dt + +Valid kspace mesh/disp parameters are >0. The code will try to auto-detect +suitable values when all three mesh sizes are set to zero [and] +the required accuracy via {force/disp/real} as well as +{force/disp/kspace} is set. :dd + {Kspace style does not support compute group/group} :dt Self-explanatory. :dd @@ -7448,6 +7543,11 @@ The Atoms section of a data file must come before a Triangles section. :dd The Atoms section of a data file must come before a Velocities section. :dd +{Must re-specify non-restarted pair style (xxx) after read_restart} :dt + +For pair styles, that do not store their settings in a restart file, +it must be defined with a new 'pair_style' command after read_restart. :dd + {Must set both respa inner and outer} :dt Cannot use just the inner or outer option with respa without using the @@ -7475,6 +7575,18 @@ Self-explanatory. :dd Self-explanatory. :dd +{Must use 'kim_style init' command before simulation box is defined} :dt + +Self-explanatory. :dd + +{Must use 'kim_style define' command after simulation box is defined} :dt + +Self-explanatory. :dd + +{Must use 'kim_style init' command before 'kim_style define'} :dt + +Self-explanatory. :dd + {Must use 'kspace_modify pressure/scalar no' for rRESPA with kspace_style MSM} :dt The kspace scalar pressure option cannot (yet) be used with rRESPA. :dd @@ -9418,6 +9530,11 @@ See the "read_data extra/special/per/atom" command for info on how to leave space in the special bonds list to allow for additional bonds to be formed. :dd +{Species XXX is not supported by this KIM Simulator Model} :dt + +The kim_style define command was referencing a species that is not +present in the requested KIM Simulator Model. :dd + {Specified processors != physical processors} :dt The 3d grid of processors defined by the processors command does not @@ -10049,19 +10166,19 @@ create_box command. :dd A universe or uloop style variable must specify a number of values >= to the number of processor partitions. :dd -{Unknown angle style} :dt +{Unrecognized angle style} :dt The choice of angle style is unknown. :dd -{Unknown atom style} :dt +{Unrecognized atom style} :dt The choice of atom style is unknown. :dd -{Unknown body style} :dt +{Unrecognized body style} :dt The choice of body style is unknown. :dd -{Unknown bond style} :dt +{Unrecognized bond style} :dt The choice of bond style is unknown. :dd @@ -10077,23 +10194,23 @@ Self-explanatory. :dd Self-explanatory. :dd -{Unknown command: %s} :dt +{Unrecognized command: %s} :dt The command is not known to LAMMPS. Check the input script. :dd -{Unknown compute style} :dt +{Unrecognized compute style} :dt The choice of compute style is unknown. :dd -{Unknown dihedral style} :dt +{Unrecognized dihedral style} :dt The choice of dihedral style is unknown. :dd -{Unknown dump reader style} :dt +{Unrecognized dump reader style} :dt The choice of dump reader style via the format keyword is unknown. :dd -{Unknown dump style} :dt +{Unrecognized dump style} :dt The choice of dump style is unknown. :dd @@ -10101,7 +10218,7 @@ The choice of dump style is unknown. :dd Self-explanatory. :dd -{Unknown fix style} :dt +{Unrecognized fix style} :dt The choice of fix style is unknown. :dd @@ -10109,7 +10226,7 @@ The choice of fix style is unknown. :dd A section of the data file cannot be read by LAMMPS. :dd -{Unknown improper style} :dt +{Unrecognized improper style} :dt The choice of improper style is unknown. :dd @@ -10117,7 +10234,7 @@ The choice of improper style is unknown. :dd One or more specified keywords are not recognized. :dd -{Unknown kspace style} :dt +{Unrecognized kspace style} :dt The choice of kspace style is unknown. :dd @@ -10133,7 +10250,7 @@ Self-explanatory. :dd Self-explanatory. :dd -{Unknown pair style} :dt +{Unrecognized pair style} :dt The choice of pair style is unknown. :dd @@ -10141,7 +10258,7 @@ The choice of pair style is unknown. :dd The choice of sub-style is unknown. :dd -{Unknown region style} :dt +{Unrecognized region style} :dt The choice of region style is unknown. :dd diff --git a/doc/src/Errors_warnings.txt b/doc/src/Errors_warnings.txt index 47dd597af8..9f346ba8c1 100644 --- a/doc/src/Errors_warnings.txt +++ b/doc/src/Errors_warnings.txt @@ -82,6 +82,15 @@ bond/angle/dihedral. LAMMPS computes this by taking the maximum bond length, multiplying by the number of bonds in the interaction (e.g. 3 for a dihedral) and adding a small amount of stretch. :dd +{Bond/react: Atom affected by reaction too close to template edge} :dt + +This means an atom which changes type or connectivity during the +reaction is too close to an 'edge' atom defined in the superimpose +file. This could cause incorrect assignment of bonds, angle, etc. +Generally, this means you must include more atoms in your templates, +such that there are at least two atoms between each atom involved in +the reaction and an edge atom. :dd + {Both groups in compute group/group have a net charge; the Kspace boundary correction to energy will be non-zero} :dt Self-explanatory. :dd @@ -120,6 +129,16 @@ Self-explanatory. :dd Self-explanatory. :dd +{Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost} :dt + +The communication cutoff defaults to the maximum of what is inferred from +pair and bond styles (will be zero, if none are defined) and what is specified +via "comm_modify cutoff"_comm_modify.html (defaults to 0.0). If this results +to 0.0, no ghost atoms will be generated and LAMMPS may lose atoms or use +incorrect periodic images of atoms in interaction lists. To avoid, either use +"pair style zero"_pair_zero.html with a suitable cutoff or use "comm_modify +cutoff"_comm_modify.html. :dd + {Communication cutoff is too small for SNAP micro load balancing, increased to %lf} :dt Self-explanatory. :dd diff --git a/doc/src/Examples.txt b/doc/src/Examples.txt index fcf01de383..36d0ac86f9 100644 --- a/doc/src/Examples.txt +++ b/doc/src/Examples.txt @@ -73,7 +73,7 @@ granregion: use of fix wall/region/gran as boundary on granular particles hugoniostat: Hugoniostat shock dynamics hyper: global and local hyperdynamics of diffusion on Pt surface indent: spherical indenter into a 2d solid -kim: use of potentials in Knowledge Base for Interatomic Models (KIM) +kim: use of potentials from the "OpenKIM Repository"_openkim latte: examples for using fix latte for DFTB via the LATTE library meam: MEAM test for SiC and shear (same as shear examples) melt: rapid melt of 3d LJ system @@ -153,3 +153,5 @@ illustrate how to use the command(s) provided in that package. Many of the sub-directories have their own README files which give further instructions. See the "Packages_details"_Packages_details.html doc page for more info on specific USER packages. + +:link(openkim,https://openkim.org) diff --git a/doc/src/Howto_chunk.txt b/doc/src/Howto_chunk.txt index e29cf13167..ef9b49f87c 100644 --- a/doc/src/Howto_chunk.txt +++ b/doc/src/Howto_chunk.txt @@ -136,7 +136,9 @@ The "compute chunk/spread/atom"_compute_chunk_spread_atom.html command spreads per-chunk values to each atom in the chunk, producing per-atom values as its output. This can be useful for outputting per-chunk values to a per-atom "dump file"_dump.html. Or for using an atom's -associated chunk value in an "atom-style variable"_variable.html. +associated chunk value in an "atom-style variable"_variable.html. Or +as input to the "fix ave/chunk"_fix_ave_chunk.html command to +spatially average per-chunk values calculated by a per-chunk compute. The "compute reduce/chunk"_compute_reduce_chunk.html command reduces a peratom value across the atoms in each chunk to produce a value per @@ -184,12 +186,20 @@ compute cc1 all chunk/atom c_cluster compress yes compute size all property/chunk cc1 count fix 1 all ave/histo 100 1 100 0 20 20 c_size mode vector ave running beyond ignore file tmp.histo :pre -(6) An example of using a per-chunk value to apply per-atom forces to +(6) An example for using a per-chunk value to apply per-atom forces to compress individual polymer chains (molecules) in a mixture, is explained on the "compute chunk/spread/atom"_compute_chunk_spread_atom.html command doc page. -(7) An example of using one set of per-chunk values for molecule +(7) An example for using one set of per-chunk values for molecule chunks, to create a 2nd set of micelle-scale chunks (clustered molecules, due to hydrophobicity), is explained on the "compute chunk/reduce"_compute_reduce_chunk.html command doc page. + +(8) An example for using one set of per-chunk values (dipole moment +vectors) for molecule chunks, spreading the values to each atom in +each chunk, then defining a second set of chunks as spatial bins, and +using the "fix ave/chunk"_fix_ave_chunk.html command to calculate an +average dipole moment vector for each bin. This example is explained +on the "compute chunk/spread/atom"_compute_chunk_spread_atom.html +command doc page. diff --git a/doc/src/Howto_walls.txt b/doc/src/Howto_walls.txt index 7522118582..4e4f0c5d6f 100644 --- a/doc/src/Howto_walls.txt +++ b/doc/src/Howto_walls.txt @@ -59,14 +59,15 @@ granular particles; all the other commands create smooth walls. "fix wall/lj126"_fix_wall.html - flat walls, with Lennard-Jones 12/6 potential "fix wall/colloid"_fix_wall.html - flat walls, with "pair_style colloid"_pair_colloid.html potential "fix wall/harmonic"_fix_wall.html - flat walls, with repulsive harmonic spring potential +"fix wall/morse"_fix_wall.html - flat walls, with Morse potential "fix wall/region"_fix_wall_region.html - use region surface as wall "fix wall/gran"_fix_wall_gran.html - flat or curved walls with "pair_style granular"_pair_gran.html potential :ul -The {lj93}, {lj126}, {colloid}, and {harmonic} styles all allow the -flat walls to move with a constant velocity, or oscillate in time. -The "fix wall/region"_fix_wall_region.html command offers the most -generality, since the region surface is treated as a wall, and the -geometry of the region can be a simple primitive volume (e.g. a +The {lj93}, {lj126}, {colloid}, {harmonic}, and {morse} styles all +allow the flat walls to move with a constant velocity, or oscillate in +time. The "fix wall/region"_fix_wall_region.html command offers the +most generality, since the region surface is treated as a wall, and +the geometry of the region can be a simple primitive volume (e.g. a sphere, or cube, or plane), or a complex volume made from the union and intersection of primitive volumes. "Regions"_region.html can also specify a volume "interior" or "exterior" to the specified primitive diff --git a/doc/src/Install_linux.txt b/doc/src/Install_linux.txt index ec063e7a95..9aebd30c05 100644 --- a/doc/src/Install_linux.txt +++ b/doc/src/Install_linux.txt @@ -15,7 +15,8 @@ Binaries are available for different versions of Linux: "Pre-built Fedora Linux executables"_#fedora "Pre-built EPEL Linux executables (RHEL, CentOS)"_#epel "Pre-built OpenSuse Linux executables"_#opensuse -"Gentoo Linux executable"_#gentoo :all(b) +"Gentoo Linux executable"_#gentoo +"Arch Linux build-script"_#arch :all(b) :line @@ -168,3 +169,31 @@ for details. Thanks to Nicolas Bock and Christoph Junghans (LANL) for setting up this Gentoo capability. + +:line + +Archlinux build-script :h4,link(arch) + +LAMMPS is available via Arch's unofficial Arch User repository (AUR). + +There are three scripts available, named lammps, lammps-beta and lammps-git. +They respectively package the stable, patch and git releases. + +To install, you will need to have the git package installed. You may use +any of the above names in-place of lammps. + +$ git clone https://aur.archlinux.org/lammps.git :pre +$ cd lammps :pre +$ makepkg -s :pre +# makepkg -i :pre + +To update, you may repeat the above, or change into the cloned directory, +and execute the following, after which, if there are any changes, you may +use makepkg as above. + +$ git pull :pre + +Alternatively, you may use an AUR helper to install these packages. + +Note that the AUR provides build-scripts that download the source and +the build the package on your machine. diff --git a/doc/src/Install_mac.txt b/doc/src/Install_mac.txt index 3ab119522c..773c9ec93a 100644 --- a/doc/src/Install_mac.txt +++ b/doc/src/Install_mac.txt @@ -10,47 +10,34 @@ Documentation"_ld - "LAMMPS Commands"_lc :c Download an executable for Mac :h3 LAMMPS can be downloaded, built, and configured for OS X on a Mac with -"Homebrew"_homebrew. Only four of the LAMMPS packages are unavailable -at this time because of additional needs not yet met: KIM, GPU, -USER-INTEL, USER-ATC. +"Homebrew"_homebrew. The following LAMMPS packages are unavailable at this +time because of additional needs not yet met: GPU, KOKKOS, LATTE, MSCG, +MESSAGE, MPIIO POEMS VORONOI. After installing Homebrew, you can install LAMMPS on your system with the following commands: -% brew tap homebrew/science -% brew install lammps # serial version -% brew install lammps --with-mpi # mpi support :pre +% brew install lammps :pre -This will install the executable "lammps", a python module named -"lammps", and additional resources with all the standard packages. To -get the location of the additional resources type this: - -% brew info lammps :pre - -This command also tells you additional installation options available. -The user-packages are available as options, just install them like -this example for the USER-OMP package: - -% brew install lammps --enable-user-omp :pre - -It is usually best to install LAMMPS with the most up to date source -files, which can be done with the "--HEAD" option: - -% brew install lammps --HEAD :pre - -To re-install the LAMMPS HEAD, run this command occasionally (make sure -to use the desired options). - -% brew install --force lammps --HEAD $\{options\} :pre +This will install the executables "lammps_serial" and "lammps_mpi", as well as +the LAMMPS "doc", "potentials", "tools", "bench", and "examples" directories. Once LAMMPS is installed, you can test the installation with the Lennard-Jones benchmark file: % brew test lammps -v :pre +The LAMMPS binary is built with the "KIM package"_Build_extras#kim which +results in Homebrew also installing the `kim-api` binaries when LAMMPS is +installed. In order to use potentials from "openkim.org"_openkim, you can +install the `openkim-models` package + +% brew install openkim-models :pre + If you have problems with the installation you can post issues to "this link"_homebrew. Thanks to Derek Thomas (derekt at cello.t.u-tokyo.ac.jp) for setting up the Homebrew capability. -:link(homebrew,https://github.com/Homebrew/homebrew-science/issues) +:link(homebrew,https://github.com/Homebrew/homebrew-core/issues) +:link(openkim,https://openkim.org) diff --git a/doc/src/Intro_features.txt b/doc/src/Intro_features.txt index 629e8210b7..d133fd8064 100644 --- a/doc/src/Intro_features.txt +++ b/doc/src/Intro_features.txt @@ -92,8 +92,8 @@ commands) implicit solvent potentials: hydrodynamic lubrication, Debye force-field compatibility with common CHARMM, AMBER, DREIDING, \ OPLS, GROMACS, COMPASS options - access to "KIM archive"_http://openkim.org of potentials via \ - "pair kim"_pair_kim.html + access to the "OpenKIM Repository"_http://openkim.org of potentials via \ + "kim_init, kim_interactions, and kim_query"_kim_commands.html commands hybrid potentials: multiple pair, bond, angle, dihedral, improper \ potentials can be used in one simulation overlaid potentials: superposition of multiple pair potentials :ul diff --git a/doc/src/Eqs/dreiding_hbond.jpg b/doc/src/JPG/dreiding_hbond.jpg similarity index 100% rename from doc/src/Eqs/dreiding_hbond.jpg rename to doc/src/JPG/dreiding_hbond.jpg diff --git a/doc/src/JPG/pair_cosine_squared_graphs.jpg b/doc/src/JPG/pair_cosine_squared_graphs.jpg new file mode 100644 index 0000000000..43559d7ca0 Binary files /dev/null and b/doc/src/JPG/pair_cosine_squared_graphs.jpg differ diff --git a/doc/src/Eqs/umbrella.jpg b/doc/src/JPG/umbrella.jpg similarity index 100% rename from doc/src/Eqs/umbrella.jpg rename to doc/src/JPG/umbrella.jpg diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt index 396155cc45..c63137ef6f 100644 --- a/doc/src/Manual.txt +++ b/doc/src/Manual.txt @@ -1,7 +1,7 @@ LAMMPS Users Manual - + @@ -21,7 +21,7 @@ :line LAMMPS Documentation :c,h1 -15 May 2019 version :c,h2 +7 Aug 2019 version :c,h2 "What is a LAMMPS version?"_Manual_version.html diff --git a/doc/src/PDF/USER-CGDNA.pdf b/doc/src/PDF/USER-CGDNA.pdf index 7fcf366015..2577875f68 100644 Binary files a/doc/src/PDF/USER-CGDNA.pdf and b/doc/src/PDF/USER-CGDNA.pdf differ diff --git a/doc/src/PDF/colvars-refman-lammps.pdf b/doc/src/PDF/colvars-refman-lammps.pdf index 6194424212..14deceeb87 100644 Binary files a/doc/src/PDF/colvars-refman-lammps.pdf and b/doc/src/PDF/colvars-refman-lammps.pdf differ diff --git a/doc/src/Packages_details.txt b/doc/src/Packages_details.txt index 4f9bcc1910..eead133add 100644 --- a/doc/src/Packages_details.txt +++ b/doc/src/Packages_details.txt @@ -208,7 +208,7 @@ available on your system. [Install:] This package has "specific installation -instructions"_Build_extras.html#gpu on the "Build +instructions"_Build_extras.html#compress on the "Build extras"_Build_extras.html doc page. [Supporting info:] @@ -338,35 +338,51 @@ KIM package :link(PKG-KIM),h4 [Contents:] -A "pair_style kim"_pair_kim.html command which is a wrapper on the -Knowledge Base for Interatomic Models (KIM) repository of interatomic -potentials, enabling any of them to be used in LAMMPS simulations. -Also a "kim_query"_kim_query.html command, which allows to query -the OpenKIM database for stored properties. +This package contains a set of commands that serve as a wrapper on the +"Open Knowledgebase of Interatomic Models (OpenKIM)"_https://openkim.org +repository of interatomic models (IMs) +enabling compatible ones to be used in LAMMPS simulations. +This includes "kim_init and kim_interactions"_kim_commands.html +commands to select, initialize and instantiate the IM, and a +"kim_query"_kim_commands.html command to perform web queries +for material property predictions of OpenKIM IMs. +Support for KIM IMs that conform to the +"KIM Application Programming Interface (API)"_https://openkim.org/kim-api/ +is provided by the "pair_style kim"_pair_kim.html command. -To use this package you must have the KIM library available on your -system. +NOTE: The command {pair_style kim} is called by {kim_interactions} and +is not recommended to be directly used in input scripts. + +To use this package you must have the KIM API library available on your +system. The KIM API is available for download on the +"OpenKIM website"_https://openkim.org/kim-api/. +When installing LAMMPS from binary, the kim-api package +is a dependency that is automatically downloaded and installed. Information about the KIM project can be found at its website: -https://openkim.org. The KIM project is led by Ellad Tadmor and Ryan -Elliott (U Minnesota). +"https://openkim.org"_https://openkim.org. +The KIM project is led by Ellad Tadmor and Ryan Elliott (U Minnesota) +and is funded by the "National Science Foundation"_https://www.nsf.gov/. [Authors:] Ryan Elliott (U Minnesota) is the main developer for the KIM -API which the "pair_style kim"_pair_kim.html command uses. He -developed the pair style. +API and the {pair_style kim} command. Axel Kohlmeyer (Temple U) and +Ellad Tadmor (U Minnesota) contributed to the "kim_commands"_kim_commands.html +interface in close collaboration with Ryan Elliott. + [Install:] This package has "specific installation -instructions"_Build_extras.html#gpu on the "Build +instructions"_Build_extras.html#kim on the "Build extras"_Build_extras.html doc page. [Supporting info:] +"kim_commands"_kim_commands.html +"pair_style kim"_pair_kim.html src/KIM: filenames -> commands src/KIM/README lib/kim/README -"pair_style kim"_pair_kim.html examples/kim :ul :line @@ -404,7 +420,7 @@ lib/kokkos. [Install:] This package has "specific installation -instructions"_Build_extras.html#gpu on the "Build +instructions"_Build_extras.html#kokkos on the "Build extras"_Build_extras.html doc page. [Supporting info:] @@ -477,7 +493,7 @@ Cawkwell, Anders Niklasson, and Christian Negre. [Install:] This package has "specific installation -instructions"_Build_extras.html#gpu on the "Build +instructions"_Build_extras.html#latte on the "Build extras"_Build_extras.html doc page. [Supporting info:] @@ -654,7 +670,7 @@ University of Chicago. [Install:] This package has "specific installation -instructions"_Build_extras.html#gpu on the "Build +instructions"_Build_extras.html#mscg on the "Build extras"_Build_extras.html doc page. [Supporting info:] @@ -686,7 +702,7 @@ and Vincent Natoli (Stone Ridge Technolgy). [Install:] This package has "specific installation -instructions"_Build_extras.html#gpu on the "Build +instructions"_Build_extras.html#opt on the "Build extras"_Build_extras.html doc page. [Supporting info:] @@ -743,7 +759,7 @@ connections at hinge points. [Install:] This package has "specific installation -instructions"_Build_extras.html#gpu on the "Build +instructions"_Build_extras.html#poems on the "Build extras"_Build_extras.html doc page. [Supporting info:] @@ -775,7 +791,7 @@ lib/python/README for more details. [Install:] This package has "specific installation -instructions"_Build_extras.html#gpu on the "Build +instructions"_Build_extras.html#python on the "Build extras"_Build_extras.html doc page. [Supporting info:] @@ -911,6 +927,8 @@ the usual manner via MD. Various pair, fix, and compute styles. src/SPIN: filenames -> commands "Howto spins"_Howto_spins.html +"pair_style spin/dipole/cut"_pair_spin_dipole.html +"pair_style spin/dipole/long"_pair_spin_dipole.html "pair_style spin/dmi"_pair_spin_dmi.html "pair_style spin/exchange"_pair_spin_exchange.html "pair_style spin/magelec"_pair_spin_magelec.html @@ -965,7 +983,7 @@ and LBNL. [Install:] This package has "specific installation -instructions"_Build_extras.html#gpu on the "Build +instructions"_Build_extras.html#voronoi on the "Build extras"_Build_extras.html doc page. [Supporting info:] @@ -982,9 +1000,9 @@ USER-ADIOS package :link(PKG-USER-ADIOS),h4 [Contents:] -ADIOS is a high-performance I/O library. This package implements the +ADIOS is a high-performance I/O library. This package implements the dump "atom/adios" and dump "custom/adios" commands to write data using -the ADIOS library. +the ADIOS library. [Authors:] Norbert Podhorszki (ORNL) from the ADIOS developer team. @@ -1017,7 +1035,7 @@ atomic information to continuum fields. [Install:] This package has "specific installation -instructions"_Build_extras.html#gpu on the "Build +instructions"_Build_extras.html#user-atc on the "Build extras"_Build_extras.html doc page. [Supporting info:] @@ -1044,7 +1062,7 @@ model. [Install:] This package has "specific installation -instructions"_Build_extras.html#gpu on the "Build +instructions"_Build_extras.html#user-awpmd on the "Build extras"_Build_extras.html doc page. [Supporting info:] @@ -1173,7 +1191,7 @@ USER-PLUMED package :link(PKG-USER-PLUMED),h4 The fix plumed command allows you to use the PLUMED free energy plugin for molecular dynamics to analyze and bias your LAMMPS trajectory on the fly. The PLUMED library is called from within the LAMMPS input -script by using the "fix plumed _fix_plumed.html command. +script by using the "fix plumed"_fix_plumed.html command. [Authors:] The "PLUMED library"_#PLUMED is written and maintained by Massimilliano Bonomi, Giovanni Bussi, Carlo Camiloni and Gareth @@ -1184,7 +1202,7 @@ Tribello. [Install:] This package has "specific installation -instructions"_Build_extras.html#gpu on the "Build +instructions"_Build_extras.html#user-plumed on the "Build extras"_Build_extras.html doc page. [Supporting info:] @@ -1362,7 +1380,7 @@ H5MD format. [Install:] This package has "specific installation -instructions"_Build_extras.html#gpu on the "Build +instructions"_Build_extras.html#user-h5md on the "Build extras"_Build_extras.html doc page. [Supporting info:] @@ -1400,7 +1418,7 @@ NOTE: the USER-INTEL package contains styles that require using the [Install:] This package has "specific installation -instructions"_Build_extras.html#gpu on the "Build +instructions"_Build_extras.html#user-intel on the "Build extras"_Build_extras.html doc page. [Supporting info:] @@ -1620,7 +1638,7 @@ at [Install:] This package has "specific installation -instructions"_Build_extras.html#gpu on the "Build +instructions"_Build_extras.html#user-molfile on the "Build extras"_Build_extras.html doc page. [Supporting info:] @@ -1660,7 +1678,7 @@ tools: [Install:] This package has "specific installation -instructions"_Build_extras.html#gpu on the "Build +instructions"_Build_extras.html#user-netcdf on the "Build extras"_Build_extras.html doc page. [Supporting info:] @@ -1704,7 +1722,7 @@ install/un-install the package and build LAMMPS in the usual manner: [Install:] This package has "specific installation -instructions"_Build_extras.html#gpu on the "Build +instructions"_Build_extras.html#user-omp on the "Build extras"_Build_extras.html doc page. [Supporting info:] @@ -1788,7 +1806,7 @@ without changes to LAMMPS itself. [Install:] This package has "specific installation -instructions"_Build_extras.html#gpu on the "Build +instructions"_Build_extras.html#user-qmmm on the "Build extras"_Build_extras.html doc page. [Supporting info:] @@ -1846,7 +1864,7 @@ on your system. [Install:] This package has "specific installation -instructions"_Build_extras.html#gpu on the "Build +instructions"_Build_extras.html#user-quip on the "Build extras"_Build_extras.html doc page. [Supporting info:] @@ -1964,7 +1982,7 @@ Dynamics, Ernst Mach Institute, Germany). [Install:] This package has "specific installation -instructions"_Build_extras.html#gpu on the "Build +instructions"_Build_extras.html#user-smd on the "Build extras"_Build_extras.html doc page. [Supporting info:] @@ -2090,7 +2108,7 @@ system. [Install:] This package has "specific installation -instructions"_Build_extras.html#gpu on the "Build +instructions"_Build_extras.html#user-vtk on the "Build extras"_Build_extras.html doc page. [Supporting info:] diff --git a/doc/src/Run_options.txt b/doc/src/Run_options.txt index 87b272a866..df1a57421a 100644 --- a/doc/src/Run_options.txt +++ b/doc/src/Run_options.txt @@ -126,9 +126,10 @@ are intended for computational work like running LAMMPS. By default Ng = 1 and Ns is not set. Depending on which flavor of MPI you are running, LAMMPS will look for -one of these 3 environment variables +one of these 4 environment variables SLURM_LOCALID (various MPI variants compiled with SLURM support) +MPT_LRANK (HPE MPI) MV2_COMM_WORLD_LOCAL_RANK (Mvapich) OMPI_COMM_WORLD_LOCAL_RANK (OpenMPI) :pre diff --git a/doc/src/Speed_compare.txt b/doc/src/Speed_compare.txt index c93407515e..c95af3cb22 100644 --- a/doc/src/Speed_compare.txt +++ b/doc/src/Speed_compare.txt @@ -104,7 +104,7 @@ code (with a performance penalty due to having data transfers between host and GPU). :ulb,l The GPU package requires neighbor lists to be built on the CPU when using -exclusion lists, hybrid pair styles, or a triclinic simulation box. :l +exclusion lists, or a triclinic simulation box. :l The GPU package can be compiled for CUDA or OpenCL and thus supports both, Nvidia and AMD GPUs well. On Nvidia hardware, using CUDA is typically diff --git a/doc/src/Speed_kokkos.txt b/doc/src/Speed_kokkos.txt index 23155cd540..99d29864dc 100644 --- a/doc/src/Speed_kokkos.txt +++ b/doc/src/Speed_kokkos.txt @@ -46,16 +46,15 @@ software version 7.5 or later must be installed on your system. See the discussion for the "GPU package"_Speed_gpu.html for details of how to check and do this. -NOTE: Kokkos with CUDA currently implicitly assumes, that the MPI -library is CUDA-aware and has support for GPU-direct. This is not -always the case, especially when using pre-compiled MPI libraries -provided by a Linux distribution. This is not a problem when using -only a single GPU and a single MPI rank on a desktop. When running -with multiple MPI ranks, you may see segmentation faults without -GPU-direct support. These can be avoided by adding the flags "-pk -kokkos gpu/direct off"_Run_options.html to the LAMMPS command line or -by using the command "package kokkos gpu/direct off"_package.html in -the input file. +NOTE: Kokkos with CUDA currently implicitly assumes that the MPI library +is CUDA-aware. This is not always the case, especially when using +pre-compiled MPI libraries provided by a Linux distribution. This is not +a problem when using only a single GPU with a single MPI rank. When +running with multiple MPI ranks, you may see segmentation faults without +CUDA-aware MPI support. These can be avoided by adding the flags "-pk +kokkos cuda/aware off"_Run_options.html to the LAMMPS command line or by +using the command "package kokkos cuda/aware off"_package.html in the +input file. [Building LAMMPS with the KOKKOS package:] @@ -207,19 +206,20 @@ supports. [Running on GPUs:] -Use the "-k" "command-line switch"_Run_options.html to -specify the number of GPUs per node. Typically the -np setting of the -mpirun command should set the number of MPI tasks/node to be equal to -the number of physical GPUs on the node. You can assign multiple MPI -tasks to the same GPU with the KOKKOS package, but this is usually -only faster if significant portions of the input script have not -been ported to use Kokkos. Using CUDA MPS is recommended in this -scenario. Using a CUDA-aware MPI library with support for GPU-direct -is highly recommended. GPU-direct use can be avoided by using -"-pk kokkos gpu/direct no"_package.html. -As above for multi-core CPUs (and no GPU), if N is the number of -physical cores/node, then the number of MPI tasks/node should not -exceed N. +Use the "-k" "command-line switch"_Run_options.html to specify the +number of GPUs per node. Typically the -np setting of the mpirun command +should set the number of MPI tasks/node to be equal to the number of +physical GPUs on the node. You can assign multiple MPI tasks to the same +GPU with the KOKKOS package, but this is usually only faster if some +portions of the input script have not been ported to use Kokkos. In this +case, also packing/unpacking communication buffers on the host may give +speedup (see the KOKKOS "package"_package.html command). Using CUDA MPS +is recommended in this scenario. + +Using a CUDA-aware MPI library is highly recommended. CUDA-aware MPI use can be +avoided by using "-pk kokkos cuda/aware no"_package.html. As above for +multi-core CPUs (and no GPU), if N is the number of physical cores/node, +then the number of MPI tasks/node should not exceed N. -k on g Ng :pre diff --git a/doc/src/Tools.txt b/doc/src/Tools.txt index eb7b6d81b8..90f598890f 100644 --- a/doc/src/Tools.txt +++ b/doc/src/Tools.txt @@ -76,9 +76,10 @@ Post-processing tools :h3 "pymol_asphere"_#pymol, "python"_#pythontools, "reax"_#reax_tool, +"replica"_#replica, "smd"_#smd, "spin"_#spin, -"xmgrace"_#xmgrace :tb(c=6,ea=c,a=l) +"xmgrace"_#xmgrace :tb(c=6,ea=c,a=l) Miscellaneous tools :h3 @@ -485,6 +486,21 @@ README for more info on Pizza.py and how to use these scripts. :line +replica tool :h4,link(replica) + +The tools/replica directory contains the reorder_remd_traj python script which +can be used to reorder the replica trajectories (resulting from the use of the +temper command) according to temperature. This will produce discontinuous +trajectories with all frames at the same temperature in each trajectory. +Additional options can be used to calculate the canonical configurational +log-weight for each frame at each temperature using the pymbar package. See +the README.md file for further details. Try out the peptide example provided. + +This tool was written by (and is maintained by) Tanmoy Sanyal, +while at the Shell lab at UC Santa Barbara. (tanmoy dot 7989 at gmail.com) + +:line + reax tool :h4,link(reax_tool) The reax sub-directory contains stand-alone codes that can @@ -549,3 +565,4 @@ simulation. See the README file for details. These files were provided by Vikas Varshney (vv0210 at gmail.com) + diff --git a/doc/src/angle_table.txt b/doc/src/angle_table.txt index 6b9187e512..61c987f587 100644 --- a/doc/src/angle_table.txt +++ b/doc/src/angle_table.txt @@ -143,6 +143,16 @@ instructions on how to use the accelerated styles effectively. :line +[Restart info:] + +This angle style writes the settings for the "angle_style table" +command to "binary restart files"_restart.html, so a angle_style +command does not need to specified in an input script that reads a +restart file. However, the coefficient information is not stored in +the restart file, since it is tabulated in the potential files. Thus, +angle_coeff commands do need to be specified in the restart input +script. + [Restrictions:] This angle style can only be used if LAMMPS was built with the diff --git a/doc/src/bond_table.txt b/doc/src/bond_table.txt index fbf6eb5815..7235214af0 100644 --- a/doc/src/bond_table.txt +++ b/doc/src/bond_table.txt @@ -140,6 +140,16 @@ instructions on how to use the accelerated styles effectively. :line +[Restart info:] + +This bond style writes the settings for the "bond_style table" +command to "binary restart files"_restart.html, so a bond_style +command does not need to specified in an input script that reads a +restart file. However, the coefficient information is not stored in +the restart file, since it is tabulated in the potential files. Thus, +bond_coeff commands do need to be specified in the restart input +script. + [Restrictions:] This bond style can only be used if LAMMPS was built with the MOLECULE diff --git a/doc/src/comm_modify.txt b/doc/src/comm_modify.txt index 482259142b..9a792f6cc6 100644 --- a/doc/src/comm_modify.txt +++ b/doc/src/comm_modify.txt @@ -40,11 +40,12 @@ coordinates and other properties are exchanged between neighboring processors and stored as properties of ghost atoms. NOTE: These options apply to the currently defined comm style. When -you specify a "comm_style"_comm_style.html command, all communication -settings are restored to their default values, including those +you specify a "comm_style"_comm_style.html or +"read_restart"_read_restart.html command, all communication settings +are restored to their default or stored values, including those previously reset by a comm_modify command. Thus if your input script -specifies a comm_style command, you should use the comm_modify command -after it. +specifies a comm_style or read_restart command, you should use the +comm_modify command after it. The {mode} keyword determines whether a single or multiple cutoff distances are used to determine which atoms to communicate. @@ -69,9 +70,15 @@ processors. By default the ghost cutoff = neighbor cutoff = pairwise force cutoff + neighbor skin. See the "neighbor"_neighbor.html command for more information about the skin distance. If the specified Rcut is greater than the neighbor cutoff, then extra ghost atoms will be acquired. -If the provided cutoff is smaller, the provided value will be ignored -and the ghost cutoff is set to the neighbor cutoff. Specifying a -cutoff value of 0.0 will reset any previous value to the default. +If the provided cutoff is smaller, the provided value will be ignored, +the ghost cutoff is set to the neighbor cutoff and a warning will be +printed. Specifying a cutoff value of 0.0 will reset any previous value +to the default. If bonded interactions exist and equilibrium bond length +information is available, then also a heuristic based on that bond length +is computed. It is used as communication cutoff, if there is no pair +style present and no {comm_modify cutoff} command used. Otherwise a +warning is printed, if this bond based estimate is larger than the +communication cutoff used. A The {cutoff/multi} option is equivalent to {cutoff}, but applies to communication mode {multi} instead. Since in this case the communication diff --git a/doc/src/commands_list.txt b/doc/src/commands_list.txt index cf716df9ac..a5c9b568ed 100644 --- a/doc/src/commands_list.txt +++ b/doc/src/commands_list.txt @@ -53,7 +53,7 @@ Commands :h1 include info jump - kim_query + kim_commands kspace_modify kspace_style label diff --git a/doc/src/compute.txt b/doc/src/compute.txt index 87dbee57d6..214fbdefc4 100644 --- a/doc/src/compute.txt +++ b/doc/src/compute.txt @@ -171,42 +171,40 @@ The individual style names on the "Commands compute"_Commands_compute.html doc page are followed by one or more of (g,i,k,o,t) to indicate which accelerated styles exist. -"ackland/atom"_compute_ackland_atom.html - +"ackland/atom"_compute_ackland_atom.html - determines the local lattice structure based on the Ackland formulation "adf"_compute_adf.html - angular distribution function of triples of atoms "aggregate/atom"_compute_cluster_atom.html - aggregate ID for each atom -"angle"_compute_angle.html - -"angle/local"_compute_angle_local.html - -"angle/local"_compute_bond_local.html - theta and energy of each angle +"angle"_compute_angle.html - energy of each angle sub-style +"angle/local"_compute_angle_local.html - theta and energy of each angle "angmom/chunk"_compute_angmom_chunk.html - angular momentum for each chunk -"basal/atom"_compute_basal_atom.html - +"basal/atom"_compute_basal_atom.html - calculates the hexagonal close-packed "c" lattice vector of each atom "body/local"_compute_body_local.html - attributes of body sub-particles -"bond"_compute_bond.html - values computed by a bond style +"bond"_compute_bond.html - energy of each bond sub-style "bond/local"_compute_bond_local.html - distance and energy of each bond "centro/atom"_compute_centro_atom.html - centro-symmetry parameter for each atom "chunk/atom"_compute_chunk_atom.html - assign chunk IDs to each atom "chunk/spread/atom"_compute_chunk_spread_atom.html - spreads chunk values to each atom in chunk "cluster/atom"_compute_cluster_atom.html - cluster ID for each atom "cna/atom"_compute_cna_atom.html - common neighbor analysis (CNA) for each atom -"cnp/atom"_compute_cnp_atom.html - +"cnp/atom"_compute_cnp_atom.html - common neighborhood parameter (CNP) for each atom "com"_compute_com.html - center-of-mass of group of atoms "com/chunk"_compute_com_chunk.html - center-of-mass for each chunk "contact/atom"_compute_contact_atom.html - contact count for each spherical particle "coord/atom"_compute_coord_atom.html - coordination number for each atom "damage/atom"_compute_damage_atom.html - Peridynamic damage for each atom -"dihedral"_compute_dihedral.html - +"dihedral"_compute_dihedral.html - energy of each dihedral sub-style "dihedral/local"_compute_dihedral_local.html - angle of each dihedral "dilatation/atom"_compute_dilatation_atom.html - Peridynamic dilatation for each atom -"dipole/chunk"_compute_dipole_chunk.html - +"dipole/chunk"_compute_dipole_chunk.html - dipole vector and total dipole for each chunk "displace/atom"_compute_displace_atom.html - displacement of each atom "dpd"_compute_dpd.html - "dpd/atom"_compute_dpd_atom.html - -"edpd/temp/atom"_compute_edpd_temp_atom.html - -"entropy/atom"_compute_entropy_atom.html - +"edpd/temp/atom"_compute_edpd_temp_atom.html - per-atom temperature for each eDPD particle in a group +"entropy/atom"_compute_entropy_atom.html - pair entropy fingerprint of each atom "erotate/asphere"_compute_erotate_asphere.html - rotational energy of aspherical particles "erotate/rigid"_compute_erotate_rigid.html - rotational energy of rigid bodies "erotate/sphere"_compute_erotate_sphere.html - rotational energy of spherical particles -"erotate/sphere/atom"_compute_erotate_sphere.html - rotational energy for each spherical particle -"erotate/sphere/atom"_compute_erotate_sphere_atom.html - +"erotate/sphere/atom"_compute_erotate_sphere_atom.html - rotational energy for each spherical particle "event/displace"_compute_event_displace.html - detect event on atom displacement "fep"_compute_fep.html - "force/tally"_compute_tally.html - @@ -215,20 +213,23 @@ compute"_Commands_compute.html doc page are followed by one or more of "group/group"_compute_group_group.html - energy/force between two groups of atoms "gyration"_compute_gyration.html - radius of gyration of group of atoms "gyration/chunk"_compute_gyration_chunk.html - radius of gyration for each chunk +"gyration/shape"_compute_gyration_shape.html - compute shape parameters from radius of gyration tensor "heat/flux"_compute_heat_flux.html - heat flux through a group of atoms "heat/flux/tally"_compute_tally.html - "hexorder/atom"_compute_hexorder_atom.html - bond orientational order parameter q6 -"improper"_compute_improper.html - +"hma"_compute_hma.html - harmonically mapped averaging for atomic crystals +"improper"_compute_improper.html - energy of each improper sub-style "improper/local"_compute_improper_local.html - angle of each improper "inertia/chunk"_compute_inertia_chunk.html - inertia tensor for each chunk "ke"_compute_ke.html - translational kinetic energy "ke/atom"_compute_ke_atom.html - kinetic energy for each atom -"ke/atom/eff"_compute_ke_atom_eff.html - -"ke/eff"_compute_ke_eff.html - +"ke/atom/eff"_compute_ke_atom_eff.html - per-atom translational and radial kinetic energy in the electron force field model +"ke/eff"_compute_ke_eff.html - kinetic energy of a group of nuclei and electrons in the electron force field model "ke/rigid"_compute_ke_rigid.html - translational kinetic energy of rigid bodies -"meso/e/atom"_compute_meso_e_atom.html - -"meso/rho/atom"_compute_meso_rho_atom.html - -"meso/t/atom"_compute_meso_t_atom.html - +"meso/e/atom"_compute_meso_e_atom.html - per-atom internal energy of Smooth-Particle Hydrodynamics atoms +"meso/rho/atom"_compute_meso_rho_atom.html - per-atom mesoscopic density of Smooth-Particle Hydrodynamics atoms +"meso/t/atom"_compute_meso_t_atom.html - per-atom internal temperature of Smooth-Particle Hydrodynamics atoms +"momentum"_compute_momentum.html - translational momentum "msd"_compute_msd.html - mean-squared displacement of group of atoms "msd/chunk"_compute_msd_chunk.html - mean-squared displacement for each chunk "msd/nongauss"_compute_msd_nongauss.html - MSD and non-Gaussian parameter of group of atoms @@ -242,73 +243,72 @@ compute"_Commands_compute.html doc page are followed by one or more of "pe/tally"_compute_tally.html - "plasticity/atom"_compute_plasticity_atom.html - Peridynamic plasticity for each atom "pressure"_compute_pressure.html - total pressure and pressure tensor -"pressure/cylinder"_compute_pressure_cylinder.html - -"pressure/uef"_compute_pressure_uef.html - +"pressure/cylinder"_compute_pressure_cylinder.html - pressure tensor in cylindrical coordinates +"pressure/uef"_compute_pressure_uef.html - pressure tensor in the reference frame of an applied flow field "property/atom"_compute_property_atom.html - convert atom attributes to per-atom vectors/arrays "property/chunk"_compute_property_chunk.html - extract various per-chunk attributes "property/local"_compute_property_local.html - convert local attributes to localvectors/arrays -"ptm/atom"_compute_ptm_atom.html - +"ptm/atom"_compute_ptm_atom.html - determines the local lattice structure based on the Polyhedral Template Matching method "rdf"_compute_rdf.html - radial distribution function g(r) histogram of group of atoms "reduce"_compute_reduce.html - combine per-atom quantities into a single global value "reduce/chunk"_compute_reduce_chunk.html - reduce per-atom quantities within each chunk "reduce/region"_compute_reduce.html - same as compute reduce, within a region "rigid/local"_compute_rigid_local.html - extract rigid body attributes -"saed"_compute_saed.html - +"saed"_compute_saed.html - electron diffraction intensity on a mesh of reciprocal lattice nodes "slice"_compute_slice.html - extract values from global vector or array "smd/contact/radius"_compute_smd_contact_radius.html - -"smd/damage"_compute_smd_damage.html - +"smd/damage"_compute_smd_damage.html - damage status of SPH particles in Smooth Mach Dynamics "smd/hourglass/error"_compute_smd_hourglass_error.html - -"smd/internal/energy"_compute_smd_internal_energy.html - -"smd/plastic/strain"_compute_smd_plastic_strain.html - -"smd/plastic/strain/rate"_compute_smd_plastic_strain_rate.html - -"smd/rho"_compute_smd_rho.html - -"smd/tlsph/defgrad"_compute_smd_tlsph_defgrad.html - -"smd/tlsph/dt"_compute_smd_tlsph_dt.html - +"smd/internal/energy"_compute_smd_internal_energy.html - per-particle enthalpy in Smooth Mach Dynamics +"smd/plastic/strain"_compute_smd_plastic_strain.html - equivalent plastic strain per particle in Smooth Mach Dynamics +"smd/plastic/strain/rate"_compute_smd_plastic_strain_rate.html - time rate of the equivalent plastic strain in Smooth Mach Dynamics +"smd/rho"_compute_smd_rho.html - per-particle mass density in Smooth Mach Dynamics +"smd/tlsph/defgrad"_compute_smd_tlsph_defgrad.html - deformation gradient in Smooth Mach Dynamics +"smd/tlsph/dt"_compute_smd_tlsph_dt.html - CFL-stable time increment per particle in Smooth Mach Dynamics "smd/tlsph/num/neighs"_compute_smd_tlsph_num_neighs.html - "smd/tlsph/shape"_compute_smd_tlsph_shape.html - "smd/tlsph/strain"_compute_smd_tlsph_strain.html - "smd/tlsph/strain/rate"_compute_smd_tlsph_strain_rate.html - -"smd/tlsph/stress"_compute_smd_tlsph_stress.html - -"smd/triangle/vertices"_compute_smd_triangle_vertices.html - +"smd/tlsph/stress"_compute_smd_tlsph_stress.html - per-particle Cauchy stress tensor for SPH particles "smd/triangle/vertices"_compute_smd_triangle_vertices.html - "smd/ulsph/num/neighs"_compute_smd_ulsph_num_neighs.html - "smd/ulsph/strain"_compute_smd_ulsph_strain.html - "smd/ulsph/strain/rate"_compute_smd_ulsph_strain_rate.html - -"smd/ulsph/stress"_compute_smd_ulsph_stress.html - -"smd/vol"_compute_smd_vol.html - +"smd/ulsph/stress"_compute_smd_ulsph_stress.html - per-particle Cauchy stress tensor and von Mises equivalent stress in Smooth Mach Dynamics +"smd/vol"_compute_smd_vol.html - per-particle volumes and their sum in Smooth Mach Dynamics "sna/atom"_compute_sna_atom.html - calculate bispectrum coefficients for each atom "snad/atom"_compute_sna_atom.html - derivative of bispectrum coefficients for each atom "snav/atom"_compute_sna_atom.html - virial contribution from bispectrum coefficients for each atom -"spin"_compute_spin.html - +"spin"_compute_spin.html - magnetic quantities for a system of atoms having spins "stress/atom"_compute_stress_atom.html - stress tensor for each atom -"stress/mop"_compute_stress_mop.html - -"stress/mop/profile"_compute_stress_mop.html - +"stress/mop"_compute_stress_mop.html - normal components of the local stress tensor using the method of planes +"stress/mop/profile"_compute_stress_mop.html - profile of the normal components of the local stress tensor using the method of planes "stress/tally"_compute_tally.html - -"tdpd/cc/atom"_compute_tdpd_cc_atom.html - +"tdpd/cc/atom"_compute_tdpd_cc_atom.html - per-atom chemical concentration of a specified species for each tDPD particle "temp"_compute_temp.html - temperature of group of atoms "temp/asphere"_compute_temp_asphere.html - temperature of aspherical particles "temp/body"_compute_temp_body.html - temperature of body particles "temp/chunk"_compute_temp_chunk.html - temperature of each chunk "temp/com"_compute_temp_com.html - temperature after subtracting center-of-mass velocity -"temp/cs"_compute_temp_cs.html - +"temp/cs"_compute_temp_cs.html - temperature based on the center-of-mass velocity of atom pairs that are bonded to each other "temp/deform"_compute_temp_deform.html - temperature excluding box deformation velocity -"temp/deform/eff"_compute_temp_deform_eff.html - -"temp/drude"_compute_temp_drude.html - -"temp/eff"_compute_temp_eff.html - +"temp/deform/eff"_compute_temp_deform_eff.html - temperature excluding box deformation velocity in the electron force field model +"temp/drude"_compute_temp_drude.html - temperature of Core-Drude pairs +"temp/eff"_compute_temp_eff.html - temperature of a group of nuclei and electrons in the electron force field model "temp/partial"_compute_temp_partial.html - temperature excluding one or more dimensions of velocity "temp/profile"_compute_temp_profile.html - temperature excluding a binned velocity profile "temp/ramp"_compute_temp_ramp.html - temperature excluding ramped velocity component "temp/region"_compute_temp_region.html - temperature of a region of atoms -"temp/region/eff"_compute_temp_region_eff.html - -"temp/rotate"_compute_temp_rotate.html - +"temp/region/eff"_compute_temp_region_eff.html - temperature of a region of nuclei and electrons in the electron force field model +"temp/rotate"_compute_temp_rotate.html - temperature of a group of atoms after subtracting out their center-of-mass and angular velocities "temp/sphere"_compute_temp_sphere.html - temperature of spherical particles -"temp/uef"_compute_temp_uef.html - +"temp/uef"_compute_temp_uef.html - kinetic energy tensor in the reference frame of an applied flow field "ti"_compute_ti.html - thermodynamic integration free energy values "torque/chunk"_compute_torque_chunk.html - torque applied on each chunk "vacf"_compute_vacf.html - velocity auto-correlation function of group of atoms "vcm/chunk"_compute_vcm_chunk.html - velocity of center-of-mass for each chunk "voronoi/atom"_compute_voronoi_atom.html - Voronoi volume and neighbors for each atom -"xrd"_compute_xrd.html - :ul +"xrd"_compute_xrd.html - x-ray diffraction intensity on a mesh of reciprocal lattice nodes :ul [Restrictions:] none diff --git a/doc/src/compute_bond_local.txt b/doc/src/compute_bond_local.txt index 6055d28770..889741753a 100644 --- a/doc/src/compute_bond_local.txt +++ b/doc/src/compute_bond_local.txt @@ -15,10 +15,11 @@ compute ID group-ID bond/local value1 value2 ... keyword args ... :pre ID, group-ID are documented in "compute"_compute.html command :ulb,l bond/local = style name of this compute command :l one or more values may be appended :l -value = {dist} or {engpot} or {force} or {engvib} or {engrot} or {engtrans} or {omega} or {velvib} or {v_name} :l +value = {dist} or {engpot} or {force} or {fx} or {fy} or {fz} or {engvib} or {engrot} or {engtrans} or {omega} or {velvib} or {v_name} :l {dist} = bond distance {engpot} = bond potential energy {force} = bond force :pre + {fx},{fy},{fz} = components of bond force {engvib} = bond kinetic energy of vibration {engrot} = bond kinetic energy of rotation {engtrans} = bond kinetic energy of translation @@ -38,6 +39,7 @@ keyword = {set} :l compute 1 all bond/local engpot compute 1 all bond/local dist engpot force :pre +compute 1 all bond/local dist fx fy fz :pre compute 1 all angle/local dist v_distsq set dist d :pre [Description:] @@ -59,6 +61,9 @@ based on the current separation of the pair of atoms in the bond. The value {force} is the magnitude of the force acting between the pair of atoms in the bond. +The values {fx}, {fy}, and {fz} are the xyz components of +{force} between the pair of atoms in the bond. + The remaining properties are all computed for motion of the two atoms relative to the center of mass (COM) velocity of the 2 atoms in the bond. diff --git a/doc/src/compute_chunk_spread_atom.txt b/doc/src/compute_chunk_spread_atom.txt index 4afb62683e..c84fe679ee 100644 --- a/doc/src/compute_chunk_spread_atom.txt +++ b/doc/src/compute_chunk_spread_atom.txt @@ -30,11 +30,18 @@ compute 1 all chunk/spread/atom mychunk c_com[*] c_gyration :pre [Description:] Define a calculation that "spreads" one or more per-chunk values to -each atom in the chunk. This can be useful for creating a "dump -file"_dump.html where each atom lists info about the chunk it is in, -e.g. for post-processing purposes. It can also be used in "atom-style -variables"_variable.html that need info about the chunk each atom is -in. Examples are given below. +each atom in the chunk. This can be useful in several scenarios: + +For creating a "dump file"_dump.html where each atom lists info about +the chunk it is in, e.g. for post-processing purposes. :ulb,l + +To access chunk value in "atom-style variables"_variable.html that +need info about the chunk each atom is in. :l + +To use the "fix ave/chunk"_fix_ave_chunk.html command to spatially +average per-chunk values calculated by a per-chunk compute. :l,ule + +Examples are given below. In LAMMPS, chunks are collections of atoms defined by a "compute chunk/atom"_compute_chunk_atom.html command, which assigns each atom @@ -148,6 +155,28 @@ thermo_style custom step etotal press v_ave :pre :line +Here is an example for using one set of chunks, defined for molecules, +to compute the dipole moment vector for each chunk. E.g. for water +molecules. Then spreading those values to each atom in each chunk. +Then defining a second set of chunks based on spatial bins. And +finally, using the "fix ave/chunk"_fix_ave_chunk.html command to +calculate an average dipole moment vector per spatial bin. + +compute cmol all chunk/atom molecule +compute dipole all dipole/chunk cmol +compute spread all chunk/spread/atom cmol c_dipole\[1\] c_dipole\[2\] c_dipole\[3\] +compute cspatial all chunk/atom bin/1d z lower 0.1 units reduced +fix ave all ave/chunk 100 10 1000 cspatial c_spread\[*\] :pre + +Note that the "fix ave/chunk"_fix_ave_chunk.html command requires +per-atom values as input. That is why the compute chunk/spread/atom +command is used to assign per-chunk values to each atom in the chunk. +If a molecule straddles bin boundaries, each of its atoms contributes +in a weighted manner to the average dipole moment of the spatial bin +it is in. + +:line + [Output info:] This compute calculates a per-atom vector or array, which can be diff --git a/doc/src/compute_gyration.txt b/doc/src/compute_gyration.txt index 8deeddf585..054ac02007 100644 --- a/doc/src/compute_gyration.txt +++ b/doc/src/compute_gyration.txt @@ -67,6 +67,7 @@ distance^2 "units"_units.html respectively. [Related commands:] -"compute gyration/chunk"_compute_gyration_chunk.html +"compute gyration/chunk"_compute_gyration_chunk.html, +"compute gyration/shape"_compute_gyration_shape.html [Default:] none diff --git a/doc/src/compute_gyration_shape.txt b/doc/src/compute_gyration_shape.txt new file mode 100644 index 0000000000..7c428aea8a --- /dev/null +++ b/doc/src/compute_gyration_shape.txt @@ -0,0 +1,86 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Commands_all.html) + +:line + +compute gyration/shape command :h3 + +[Syntax:] + +compute ID group-ID gyration compute-ID :pre + +ID, group-ID are documented in "compute"_compute.html command +gyration/shape = style name of this compute command +compute-ID = ID of "compute gyration"_compute_gyration.html command :ul + +[Examples:] + +compute 1 molecule gyration/shape pe :pre + +[Description:] + +Define a computation that calculates the eigenvalues of the gyration tensor of a +group of atoms and three shape parameters. The computation includes all effects +due to atoms passing thru periodic boundaries. + +The three computed shape parameters are the asphericity, b, the acylindricity, c, +and the relative shape anisotropy, k: + +:c,image(Eqs/compute_shape_parameters.jpg) + +where lx <= ly <= lz are the three eigenvalues of the gyration tensor. +The asphericity is always non-negative and zero only when the three principal +moments are equal. This zero condition is met when the distribution of particles +is spherically symmetric (hence the name asphericity) but also whenever the particle +distribution is symmetric with respect to the three coordinate axes, e.g., +when the particles are distributed uniformly on a cube, tetrahedron or other Platonic +solid. The acylindricity is always non-negative and zero only when the two principal +moments are equal. This zero condition is met when the distribution of particles is +cylindrically symmetric (hence the name, acylindricity), but also whenever the particle +distribution is symmetric with respect to the two coordinate axes, e.g., when the +particles are distributed uniformly on a regular prism. the relative shape anisotropy +is bounded between zero (if all points are spherically symmetric) and one +(if all points lie on a line). + +NOTE: The coordinates of an atom contribute to the gyration tensor in +"unwrapped" form, by using the image flags associated with each atom. +See the "dump custom"_dump.html command for a discussion of "unwrapped" +coordinates. See the Atoms section of the "read_data"_read_data.html +command for a discussion of image flags and how they are set for each +atom. You can reset the image flags (e.g. to 0) before invoking this +compute by using the "set image"_set.html command. + +[Output info:] + +This compute calculates a global vector of +length 6, which can be accessed by indices 1-6. The first three values are the +eigenvalues of the gyration tensor followed by the asphericity, the acylindricity +and the relative shape anisotropy. The computed values can be used by any command +that uses global vector values from a compute as input. See the "Howto +output"_Howto_output.html doc page for an overview of LAMMPS output +options. + +The vector values calculated by this compute are +"intensive". The first five vector values will be in +distance^2 "units"_units.html while the sixth one is dimensionless. + +[Restrictions:] + +This compute is part of the USER-MISC package. It is only enabled if +LAMMPS was built with that package. See the "Build +package"_Build_package.html doc page for more info. + +[Related commands:] + +"compute gyration"_compute_gyration.html + +[Default:] none + +:line + +:link(Theodorou) +[(Theodorou)] Theodorou, Suter, Macromolecules, 18, 1206 (1985). + diff --git a/doc/src/compute_hexorder_atom.txt b/doc/src/compute_hexorder_atom.txt index 082a3cad7a..3c58c3f4dd 100644 --- a/doc/src/compute_hexorder_atom.txt +++ b/doc/src/compute_hexorder_atom.txt @@ -65,7 +65,7 @@ In an isotropic liquid, local neighborhoods may still exhibit weak hexagonal symmetry, but because the orientational correlation decays quickly with distance, the value of phi will be different for different atoms, and so when {q}6 is averaged over all the atoms -in the system, \|<{q}6>\| << 1. +in the system, |<{q}6>| << 1. The value of {qn} is set to zero for atoms not in the specified compute group, as well as for atoms that have less than diff --git a/doc/src/compute_hma.txt b/doc/src/compute_hma.txt new file mode 100644 index 0000000000..4ab355abd7 --- /dev/null +++ b/doc/src/compute_hma.txt @@ -0,0 +1,184 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Section_commands.html#comm) + +:line + +compute hma command :h3 + +[Syntax:] + +compute ID group-ID hma temp-ID keyword ... :pre + +ID, group-ID are documented in "compute"_compute.html command :l +hma = style name of this compute command :l +temp-ID = ID of fix that specifies the set temperature during canonical simulation :l +keyword = {anharmonic} {u} {p Pharm} {cv} :l + {anharmonic} = compute will return anharmonic property values + {u} = compute will return potential energy + {p} = compute will return pressure. the following keyword must be the difference between the harmonic pressure and lattice pressure as described below + {cv} = compute will return the heat capacity :pre +:ule + +[Examples:] + +compute 2 all hma 1 u +compute 2 all hma 1 anharmonic u p 0.9 +compute 2 all hma 1 u cv :pre + + + +[Description:] + +Define a computation that calculates the properties of a solid (potential +energy, pressure or heat capacity), using the harmonically-mapped averaging +(HMA) method. +This command yields much higher precision than the equivalent compute commands +("compute pe"_compute_pe.html, "compute pressure"_compute_pressure.html, etc.) +commands during a canonical simulation of an atomic crystal. Specifically, +near melting HMA can yield averages of a given precision an order of magnitude +faster than conventional methods, and this only improves as the temperatures is +lowered. This is particularly important for evaluating the free energy by +thermodynamic integration, where the low-temperature contributions are the +greatest source of statistical uncertainty. Moreover, HMA has other +advantages, including smaller potential-truncation effects, finite-size +effects, smaller timestep inaccuracy, faster equilibration and shorter +decorrelation time. + +HMA should not be used if atoms are expected to diffuse. It is also +restricted to simulations in the NVT ensemble. While this compute may be +used with any potential in LAMMPS, it will provide inaccurate results +for potentials that do not go to 0 at the truncation distance; +"pair_lj_smooth_linear"_pair_lj_smooth_linear.html and Ewald summation should +work fine, while "pair_lj"_pair_lj.html will perform poorly unless +the potential is shifted (via "pair_modify"_pair_modify.html shift) or the cutoff is large. Furthermore, computation of the heat capacity with +this compute is restricted to those that implement the single_hessian method +in Pair. Implementing single_hessian in additional pair styles is simple. +Please contact Andrew Schultz (ajs42 at buffalo.edu) and David Kofke (kofke at +buffalo.edu) if your desired pair style does not have this method. This is +the list of pair styles that currently implement pair_hessian: + +"lj_smooth_linear"_pair_lj_smooth_linear.html :l +:ule + +In this method, the analytically known harmonic behavior of a crystal is removed from the traditional ensemble +averages, which leads to an accurate and precise measurement of the anharmonic contributions without contamination +by noise produced by the already-known harmonic behavior. +A detailed description of this method can be found in ("Moustafa"_#hma-Moustafa). The potential energy is computed by the formula: + +\begin\{equation\} +\left< U\right>_\{HMA\} = \frac\{d\}\{2\} (N-1) k_B T + \left< U + \frac\{1\}\{2\} F\bullet\Delta r \right> +\end\{equation\} + +where \(N\) is the number of atoms in the system, \(k_B\) is Boltzmann's +constant, \(T\) is the temperature, \(d\) is the +dimensionality of the system (2 or 3 for 2d/3d), \(F\bullet\Delta r\) is the sum of dot products of the +atomic force vectors and displacement (from lattice sites) vectors, and \(U\) is the sum of +pair, bond, angle, dihedral, improper, kspace (long-range), and fix energies. + +The pressure is computed by the formula: + +\begin\{equation\} +\left< P\right>_\{HMA\} = \Delta \hat P + \left< P_\{vir\} + \frac\{\beta \Delta \hat P - \rho\}\{d(N-1)\} F\bullet\Delta r \right> +\end\{equation\} + +where \(\rho\) is the number density of the system, \(\Delta \hat P\) is the +difference between the harmonic and lattice pressure, \(P_\{vir\}\) is +the virial pressure computed as the sum of pair, bond, angle, dihedral, +improper, kspace (long-range), and fix contributions to the force on each +atom, and \(k_B=1/k_B T\). Although the method will work for any value of \(\Delta \hat P\) +specified (use pressure "units"_units.html), the precision of the resultant +pressure is sensitive to \(\Delta \hat P\); the precision tends to be +best when \(\Delta \hat P\) is the actual the difference between the lattice +pressure and harmonic pressure. + +\begin\{equation\} +\left_\{HMA\} = \frac\{d\}\{2\} (N-1) k_B + \frac\{1\}\{k_B T^2\} \left( \left< +U_\{HMA\}^2 \right> - \left^2 \right) + \frac\{1\}\{4 T\} +\left< F\bullet\Delta r + \Delta r \bullet \Phi \bullet \Delta r \right> +\end\{equation\} + +where \(\Phi\) is the Hessian matrix. The compute hma command +computes the full expression for \(C_V\) except for the +\(\left^2\) in the variance term, which can be obtained by +passing the {u} keyword; you must add this extra contribution to the \(C_V\) +value reported by this compute. The variance term can cause significant +round-off error when computing \(C_V\). To address this, the {anharmonic} +keyword can be passed and/or the output format can be specified with more +digits. + +thermo_modify format float '%22.15e' :pre + +The {anharmonic} keyword will instruct the compute to return anharmonic +properties rather than the full properties, which include lattice, harmonic +and anharmonic contributions. +When using this keyword, the compute must be first active (it must be included +via a "thermo_style custom"_thermo_style.html command) while the atoms are +still at their lattice sites (before equilibration). + +The temp-ID specified with compute hma command should be same as the fix-ID of Nose-Hoover ("fix nvt"_fix_nh.html) or +Berendsen ("fix temp/berendsen"_fix_temp_berendsen.html) thermostat used for the simulation. While using this command, Langevin thermostat +("fix langevin"_fix_langevin.html) +should be avoided as its extra forces interfere with the HMA implementation. + + + +NOTE: Compute hma command should be used right after the energy minimization, when the atoms are at their lattice sites. +The simulation should not be started before this command has been used in the input script. + + +The following example illustrates the placement of this command in the input script: + + +min_style cg +minimize 1e-35 1e-15 50000 500000 +compute 1 all hma thermostatid u +fix thermostatid all nvt temp 600.0 600.0 100.0 :pre + + + +NOTE: Compute hma should be used when the atoms of the solid do not diffuse. Diffusion will reduce the precision in the potential energy computation. + + +NOTE: The "fix_modify energy yes"_fix_modify.html command must also be specified if a fix is to contribute potential energy to this command. + +An example input script that uses this compute is included in +examples/USER/hma/ along with corresponding LAMMPS output showing that the HMA +properties fluctuate less than the corresponding conventional properties. + +[Output info:] + +This compute calculates a global vector that includes the n properties +requested as arguments to the command (the potential energy, pressure and/or heat +capacity). The elements of the vector can be accessed by indices 1-n by any +command that uses global vector values as input. See the "Howto +output"_Howto_output.html doc page for an overview of LAMMPS output options. + +The vector values calculated by this compute are "extensive". The +scalar value will be in energy "units"_units.html. + +[Restrictions:] + +This compute is part of the USER-MISC package. It is enabled only +if LAMMPS was built with that package. See the "Build +package"_Build_package.html doc page for more info. + +Usage restricted to canonical (NVT) ensemble simulation only. + +[Related commands:] + +"compute pe"_compute_pe.html, "compute pressure"_compute_pressure.html + +"dynamical matrix"_dynamical_matrix.html provides a finite difference +formulation of the hessian provided by Pair's single_hessian, which is used by +this compute. + +[Default:] none + +:line + +:link(hma-Moustafa) +[(Moustafa)] Sabry G. Moustafa, Andrew J. Schultz, and David A. Kofke, {Very fast averaging of thermal properties of crystals by molecular simulation}, +"Phys. Rev. E \[92\], 043303 (2015)"_https://link.aps.org/doi/10.1103/PhysRevE.92.043303 diff --git a/doc/src/compute_momentum.txt b/doc/src/compute_momentum.txt new file mode 100644 index 0000000000..2c6ec78cf3 --- /dev/null +++ b/doc/src/compute_momentum.txt @@ -0,0 +1,49 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Commands_all.html) + +:line + +compute momentum command :h3 + +[Syntax:] + +compute ID group-ID momentum :pre + +ID, group-ID are documented in "compute"_compute.html command +momentum = style name of this compute command :ul + +[Examples:] + +compute 1 all momentum :pre + +[Description:] + +Define a computation that calculates the translational momentum +of a group of particles. + +The momentum of each particles is computed as m v, where m and v are +the mass and velocity of the particle. + +[Output info:] + +This compute calculates a global vector (the summed momentum) of +length 3. This value can be used by any command that uses a global +vector value from a compute as input. See the "Howto +output"_Howto_output.html doc page for an overview of LAMMPS output +options. + +The vector value calculated by this compute is "extensive". The vector +value will be in mass*velocity "units"_units.html. + +[Restrictions:] + +This compute is part of the USER-MISC package. It is only enabled if +LAMMPS was built with that package. See the "Build +package"_Build_package.html doc page for more info. + +[Related commands:] + +[Default:] none diff --git a/doc/src/compute_orientorder_atom.txt b/doc/src/compute_orientorder_atom.txt index 7327a7b1d3..da14c866bd 100644 --- a/doc/src/compute_orientorder_atom.txt +++ b/doc/src/compute_orientorder_atom.txt @@ -19,6 +19,8 @@ keyword = {cutoff} or {nnn} or {degrees} or {components} {cutoff} value = distance cutoff {nnn} value = number of nearest neighbors {degrees} values = nlvalues, l1, l2,... + {wl} value = yes or no + {wl/hat} value = yes or no {components} value = ldegree :pre :ule @@ -27,7 +29,8 @@ keyword = {cutoff} or {nnn} or {degrees} or {components} compute 1 all orientorder/atom compute 1 all orientorder/atom degrees 5 4 6 8 10 12 nnn NULL cutoff 1.5 -compute 1 all orientorder/atom degrees 4 6 components 6 nnn NULL cutoff 3.0 :pre +compute 1 all orientorder/atom wl/hat yes +compute 1 all orientorder/atom components 6 :pre [Description:] @@ -48,7 +51,7 @@ neighbors of the central atom. The angles theta and phi are the standard spherical polar angles defining the direction of the bond vector {rij}. The second equation defines {Ql}, which is a -rotationally invariant scalar quantity obtained by summing +rotationally invariant non-negative amplitude obtained by summing over all the components of degree {l}. The optional keyword {cutoff} defines the distance cutoff @@ -63,7 +66,7 @@ specified distance cutoff are used. The optional keyword {degrees} defines the list of order parameters to be computed. The first argument {nlvalues} is the number of order -parameters. This is followed by that number of integers giving the +parameters. This is followed by that number of non-negative integers giving the degree of each order parameter. Because {Q}2 and all odd-degree order parameters are zero for atoms in cubic crystals (see "Steinhardt"_#Steinhardt), the default order parameters are {Q}4, @@ -71,7 +74,20 @@ parameters are zero for atoms in cubic crystals (see = sqrt(7/3)/8 = 0.19094.... The numerical values of all order parameters up to {Q}12 for a range of commonly encountered high-symmetry structures are given in Table I of "Mickel et -al."_#Mickel. +al."_#Mickel, and these can be reproduced with this compute + +The optional keyword {wl} will output the third-order invariants {Wl} +(see Eq. 1.4 in "Steinhardt"_#Steinhardt) for the same degrees as +for the {Ql} parameters. For the FCC crystal with {nnn} =12, +{W}4 = -sqrt(14/143).(49/4096)/Pi^1.5 = -0.0006722136... + +The optional keyword {wl/hat} will output the normalized third-order +invariants {Wlhat} (see Eq. 2.2 in "Steinhardt"_#Steinhardt) +for the same degrees as for the {Ql} parameters. For the FCC crystal +with {nnn} =12, {W}4hat = -7/3*sqrt(2/429) = -0.159317...The numerical +values of {Wlhat} for a range of commonly encountered high-symmetry +structures are given in Table I of "Steinhardt"_#Steinhardt, and these +can be reproduced with this keyword. The optional keyword {components} will output the components of the normalized complex vector {Ybar_lm} of degree {ldegree}, which must be @@ -82,7 +98,7 @@ particles, as discussed in "ten Wolde"_#tenWolde2. The value of {Ql} is set to zero for atoms not in the specified compute group, as well as for atoms that have less than -{nnn} neighbors within the distance cutoff. +{nnn} neighbors within the distance cutoff, unless {nnn} is NULL. The neighbor list needed to compute this quantity is constructed each time the calculation is performed (i.e. each time a snapshot of atoms @@ -108,6 +124,12 @@ This compute calculates a per-atom array with {nlvalues} columns, giving the {Ql} values for each atom, which are real numbers on the range 0 <= {Ql} <= 1. +If the keyword {wl} is set to yes, then the {Wl} values for each +atom will be added to the output array, which are real numbers. + +If the keyword {wl/hat} is set to yes, then the {Wl_hat} +values for each atom will be added to the output array, which are real numbers. + If the keyword {components} is set, then the real and imaginary parts of each component of (normalized) {Ybar_lm} will be added to the output array in the following order: Re({Ybar_-m}) Im({Ybar_-m}) @@ -130,7 +152,8 @@ hexorder/atom"_compute_hexorder_atom.html [Default:] The option defaults are {cutoff} = pair style cutoff, {nnn} = 12, -{degrees} = 5 4 6 8 10 12 i.e. {Q}4, {Q}6, {Q}8, {Q}10, and {Q}12. +{degrees} = 5 4 6 8 10 12 i.e. {Q}4, {Q}6, {Q}8, {Q}10, and {Q}12, +{wl} = no, {wl/hat} = no, and {components} off :line diff --git a/doc/src/compute_pair_local.txt b/doc/src/compute_pair_local.txt index 1460ba18a5..10ff689582 100644 --- a/doc/src/compute_pair_local.txt +++ b/doc/src/compute_pair_local.txt @@ -64,6 +64,23 @@ which calculate the tangential force between two particles and return its components and magnitude acting on atom I for N = 1,2,3,4. See individual pair styles for details. +When using {pN} with pair style {hybrid}, the output will be the Nth +quantity from the sub-style that computes the pairwise interaction +(based on atom types). If that sub-style does not define a {pN}, +the output will be 0.0. The maximum allowed N is the maximum number +of quantities provided by any sub-style. + +When using {pN} with pair style {hybrid/overlay} the quantities +from all sub-styles that provide them are concatenated together +into one long list. For example, if there are 3 sub-styles and +2 of them have additional output (with 3 and 4 quantities, +respectively), then 7 values ({p1} up to {p7}) are defined. +The values {p1} to {p3} refer to quantities defined by the first +of the two sub-styles. Values {p4} to {p7} refer to quantities +from the second of the two sub-styles. If the referenced {pN} +is not computed for the specific pairwise interaction (based on +atom types), then the output will be 0.0. + The value {dist} will be in distance "units"_units.html. The value {eng} will be in energy "units"_units.html. The values {force}, {fx}, {fy}, and {fz} will be in force "units"_units.html. The values {pN} @@ -126,7 +143,7 @@ options. The output for {dist} will be in distance "units"_units.html. The output for {eng} will be in energy "units"_units.html. The output for {force}, {fx}, {fy}, and {fz} will be in force "units"_units.html. -The outpur for {pN} will be in whatever units the pair style defines. +The output for {pN} will be in whatever units the pair style defines. [Restrictions:] none diff --git a/doc/src/compute_pressure.txt b/doc/src/compute_pressure.txt index bd6e38e392..9b27413cfc 100644 --- a/doc/src/compute_pressure.txt +++ b/doc/src/compute_pressure.txt @@ -16,12 +16,13 @@ ID, group-ID are documented in "compute"_compute.html command pressure = style name of this compute command temp-ID = ID of compute that calculates temperature, can be NULL if not needed zero or more keywords may be appended -keyword = {ke} or {pair} or {bond} or {angle} or {dihedral} or {improper} or {kspace} or {fix} or {virial} :ul +keyword = {ke} or {pair} or {bond} or {angle} or {dihedral} or {improper} or {kspace} or {fix} or {virial} or {pair/hybrid} :ul [Examples:] compute 1 all pressure thermo_temp -compute 1 all pressure NULL pair bond :pre +compute 1 all pressure NULL pair bond +compute 1 all pressure NULL pair/hybrid lj/cut :pre [Description:] @@ -67,6 +68,9 @@ extra keywords are listed, then only those components are summed to compute temperature or ke and/or the virial. The {virial} keyword means include all terms except the kinetic energy {ke}. +The {pair/hybrid} keyword means to only include contribution +from a sub-style in a {hybrid} or {hybrid/overlay} pair style. + Details of how LAMMPS computes the virial efficiently for the entire system, including for many-body potentials and accounting for the effects of periodic boundary conditions are discussed in diff --git a/doc/src/compute_sna_atom.txt b/doc/src/compute_sna_atom.txt index efbf2e9ea3..518d28aec9 100644 --- a/doc/src/compute_sna_atom.txt +++ b/doc/src/compute_sna_atom.txt @@ -24,12 +24,7 @@ twojmax = band limit for bispectrum components (non-negative integer) :l R_1, R_2,... = list of cutoff radii, one for each type (distance units) :l w_1, w_2,... = list of neighbor weights, one for each type :l zero or more keyword/value pairs may be appended :l -keyword = {diagonal} or {rmin0} or {switchflag} or {bzeroflag} or {quadraticflag} :l - {diagonal} value = {0} or {1} or {2} or {3} - {0} = all j1, j2, j <= twojmax, j2 <= j1 - {1} = subset satisfying j1 == j2 - {2} = subset satisfying j1 == j2 == j3 - {3} = subset satisfying j2 <= j1 <= j +keyword = {rmin0} or {switchflag} or {bzeroflag} or {quadraticflag} :l {rmin0} value = parameter in distance to angle conversion (distance units) {switchflag} value = {0} or {1} {0} = do not use switching function @@ -44,7 +39,7 @@ keyword = {diagonal} or {rmin0} or {switchflag} or {bzeroflag} or {quadraticflag [Examples:] -compute b all sna/atom 1.4 0.99363 6 2.0 2.4 0.75 1.0 diagonal 3 rmin0 0.0 +compute b all sna/atom 1.4 0.99363 6 2.0 2.4 0.75 1.0 rmin0 0.0 compute db all sna/atom 1.4 0.95 6 2.0 1.0 compute vb all sna/atom 1.4 0.95 6 2.0 1.0 :pre @@ -151,7 +146,7 @@ The argument {rfac0} and the optional keyword {rmin0} define the linear mapping from radial distance to polar angle {theta0} on the 3-sphere. -The argument {twojmax} and the keyword {diagonal} define which +The argument {twojmax} defines which bispectrum components are generated. See section below on output for a detailed explanation of the number of bispectrum components and the ordered in which they are listed. @@ -192,23 +187,18 @@ command that includes all pairs in the neighbor list. Compute {sna/atom} calculates a per-atom array, each column corresponding to a particular bispectrum component. The total number of columns and the identity of the bispectrum component contained in -each column depend on the values of {twojmax} and {diagonal}, as +each column depend of the value of {twojmax}, as described by the following piece of python code: for j1 in range(0,twojmax+1): - if(diagonal==2): - print j1/2.,j1/2.,j1/2. - elif(diagonal==1): - for j in range(0,min(twojmax,2*j1)+1,2): - print j1/2.,j1/2.,j/2. - elif(diagonal==0): - for j2 in range(0,j1+1): - for j in range(j1-j2,min(twojmax,j1+j2)+1,2): - print j1/2.,j2/2.,j/2. - elif(diagonal==3): - for j2 in range(0,j1+1): - for j in range(j1-j2,min(twojmax,j1+j2)+1,2): - if (j>=j1): print j1/2.,j2/2.,j/2. :pre + for j2 in range(0,j1+1): + for j in range(j1-j2,min(twojmax,j1+j2)+1,2): + if (j>=j1): print j1/2.,j2/2.,j/2. :pre + +NOTE: the {diagonal} keyword allowing other possible choices +for the number of bispectrum components was removed in 2019, +since all potentials use the value of 3, corresponding to the +above set of bispectrum components. Compute {snad/atom} evaluates a per-atom array. The columns are arranged into {ntypes} blocks, listed in order of atom type {I}. Each @@ -259,7 +249,7 @@ package"_Build_package.html doc page for more info. [Default:] -The optional keyword defaults are {diagonal} = 0, {rmin0} = 0, +The optional keyword defaults are {rmin0} = 0, {switchflag} = 1, {bzeroflag} = 1, {quadraticflag} = 0, :line diff --git a/doc/src/compute_tally.txt b/doc/src/compute_tally.txt index 6401be54e9..125eba1302 100644 --- a/doc/src/compute_tally.txt +++ b/doc/src/compute_tally.txt @@ -88,6 +88,8 @@ potentials only include the pair potential portion of the EAM interaction when used by this compute, not the embedding term. Also bonded or Kspace interactions do not contribute to this compute. +The computes in this package are not compatible with dynamic groups. + [Related commands:] {compute group/group}_compute_group_group.html, {compute diff --git a/doc/src/computes.txt b/doc/src/computes.txt index 926b8da222..b24387e856 100644 --- a/doc/src/computes.txt +++ b/doc/src/computes.txt @@ -44,8 +44,10 @@ Computes :h1 compute_group_group compute_gyration compute_gyration_chunk + compute_gyration_shape compute_heat_flux compute_hexorder_atom + compute_hma compute_improper compute_improper_local compute_inertia_chunk @@ -57,6 +59,7 @@ Computes :h1 compute_meso_e_atom compute_meso_rho_atom compute_meso_t_atom + compute_momentum compute_msd compute_msd_chunk compute_msd_nongauss diff --git a/doc/src/create_atoms.txt b/doc/src/create_atoms.txt index d80e2d45f1..2c97194cba 100644 --- a/doc/src/create_atoms.txt +++ b/doc/src/create_atoms.txt @@ -242,9 +242,8 @@ write_dump all atom sinusoid.lammpstrj :pre :c,image(JPG/sinusoid_small.jpg,JPG/sinusoid.jpg) -The {rotate} keyword can only be used with the {single} style and -when adding a single molecule. It allows to specify the orientation -at which the molecule is inserted. The axis of rotation is +The {rotate} keyword allows specification of the orientation +at which molecules are inserted. The axis of rotation is determined by the rotation vector (Rx,Ry,Rz) that goes through the insertion point. The specified {theta} determines the angle of rotation around that axis. Note that the direction of rotation for diff --git a/doc/src/dihedral_harmonic.txt b/doc/src/dihedral_harmonic.txt index 27bc04f9df..b4071c863c 100644 --- a/doc/src/dihedral_harmonic.txt +++ b/doc/src/dihedral_harmonic.txt @@ -8,6 +8,7 @@ dihedral_style harmonic command :h3 dihedral_style harmonic/intel command :h3 +dihedral_style harmonic/kk command :h3 dihedral_style harmonic/omp command :h3 [Syntax:] diff --git a/doc/src/dihedral_table.txt b/doc/src/dihedral_table.txt index 3f679f5709..b3cfd37570 100644 --- a/doc/src/dihedral_table.txt +++ b/doc/src/dihedral_table.txt @@ -191,6 +191,16 @@ switch"_Run_options.html when you invoke LAMMPS, or you can use the See the "Speed packages"_Speed_packages.html doc page for more instructions on how to use the accelerated styles effectively. +[Restart info:] + +This dihedral style writes the settings for the "dihedral_style table" +command to "binary restart files"_restart.html, so a dihedral_style +command does not need to specified in an input script that reads a +restart file. However, the coefficient information is not stored in +the restart file, since it is tabulated in the potential files. Thus, +dihedral_coeff commands do need to be specified in the restart input +script. + [Restrictions:] This dihedral style can only be used if LAMMPS was built with the diff --git a/doc/src/dihedral_table_cut.txt b/doc/src/dihedral_table_cut.txt index b72f34e36e..560f5375a7 100644 --- a/doc/src/dihedral_table_cut.txt +++ b/doc/src/dihedral_table_cut.txt @@ -189,6 +189,16 @@ Note that one file can contain many sections, each with a tabulated potential. LAMMPS reads the file section by section until it finds one that matches the specified keyword. +[Restart info:] + +This dihedral style writes the settings for the "dihedral_style table/cut" +command to "binary restart files"_restart.html, so a dihedral_style +command does not need to specified in an input script that reads a +restart file. However, the coefficient information is not stored in +the restart file, since it is tabulated in the potential files. Thus, +dihedral_coeff commands do need to be specified in the restart input +script. + [Restrictions:] This dihedral style can only be used if LAMMPS was built with the diff --git a/doc/src/dynamical_matrix.txt b/doc/src/dynamical_matrix.txt index a7dc4e442e..6291bdec52 100644 --- a/doc/src/dynamical_matrix.txt +++ b/doc/src/dynamical_matrix.txt @@ -47,6 +47,9 @@ package"_Build_package.html doc page for more info. "fix phonon"_fix_phonon.html +"compute hma"_compute_hma.html uses an analytic formulation of the hessian +provided by Pair's single_hessian. + [Default:] The default settings are file = "dynmat.dyn", binary = no diff --git a/doc/src/fix.txt b/doc/src/fix.txt index 294802c4fa..1dd9cc9f1b 100644 --- a/doc/src/fix.txt +++ b/doc/src/fix.txt @@ -165,40 +165,40 @@ page are followed by one or more of (g,i,k,o,t) to indicate which accelerated styles exist. "adapt"_fix_adapt.html - change a simulation parameter over time -"adapt/fep"_fix_adapt_fep.html - +"adapt/fep"_fix_adapt_fep.html - enhanced version of fix adapt "addforce"_fix_addforce.html - add a force to each atom -"addtorque"_fix_addtorque.html - +"addtorque"_fix_addtorque.html - add a torque to a group of atoms "append/atoms"_fix_append_atoms.html - append atoms to a running simulation -"atc"_fix_atc.html - +"atc"_fix_atc.html - initiates a coupled MD/FE simulation "atom/swap"_fix_atom_swap.html - Monte Carlo atom type swapping "ave/atom"_fix_ave_atom.html - compute per-atom time-averaged quantities "ave/chunk"_fix_ave_chunk.html - compute per-chunk time-averaged quantities "ave/correlate"_fix_ave_correlate.html - compute/output time correlations "ave/correlate/long"_fix_ave_correlate_long.html - "ave/histo"_fix_ave_histo.html - compute/output time-averaged histograms -"ave/histo/weight"_fix_ave_histo.html - +"ave/histo/weight"_fix_ave_histo.html - weighted version of fix ave/histo "ave/time"_fix_ave_time.html - compute/output global time-averaged quantities "aveforce"_fix_aveforce.html - add an averaged force to each atom "balance"_fix_balance.html - perform dynamic load-balancing -"bocs"_fix_bocs.html - +"bocs"_fix_bocs.html - NPT style time integration with pressure correction "bond/break"_fix_bond_break.html - break bonds on the fly "bond/create"_fix_bond_create.html - create bonds on the fly -"bond/react"_fix_bond_react.html - +"bond/react"_fix_bond_react.html - apply topology changes to model reactions "bond/swap"_fix_bond_swap.html - Monte Carlo bond swapping "box/relax"_fix_box_relax.html - relax box size during energy minimization -"client/md"_fix_client_md.html - -"cmap"_fix_cmap.html - -"colvars"_fix_colvars.html - -"controller"_fix_controller.html - +"client/md"_fix_client_md.html - MD client for client/server simulations +"cmap"_fix_cmap.html - enables CMAP cross-terms of the CHARMM force field +"colvars"_fix_colvars.html - interface to the collective variables “Colvars” library +"controller"_fix_controller.html - apply control loop feedback mechanism "deform"_fix_deform.html - change the simulation box size/shape "deposit"_fix_deposit.html - add new atoms above a surface -"dpd/energy"_fix_dpd_energy.html - +"dpd/energy"_fix_dpd_energy.html - constant energy dissipative particle dynamics "drag"_fix_drag.html - drag atoms towards a defined coordinate -"drude"_fix_drude.html - -"drude/transform/direct"_fix_drude_transform.html - -"drude/transform/inverse"_fix_drude_transform.html - +"drude"_fix_drude.html - part of Drude oscillator polarization model +"drude/transform/direct"_fix_drude_transform.html - part of Drude oscillator polarization model +"drude/transform/inverse"_fix_drude_transform.html - part of Drude oscillator polarization model "dt/reset"_fix_dt_reset.html - reset the timestep based on velocity, forces -"edpd/source"_fix_dpd_source.html - +"edpd/source"_fix_dpd_source.html - add heat source to eDPD simulations "efield"_fix_efield.html - impose electric field on system "ehex"_fix_ehex.html - enhanced heat exchange algorithm "electron/stopping"_fix_electron_stopping.html - electronic stopping power as a friction force @@ -208,27 +208,26 @@ accelerated styles exist. "eos/table/rx"_fix_eos_table_rx.html - "evaporate"_fix_evaporate.html - remove atoms from simulation periodically "external"_fix_external.html - callback to an external driver program -"ffl"_fix_ffl.html - -"filter/corotate"_fix_filter_corotate.html - -"flow/gauss"_fix_flow_gauss.html - +"ffl"_fix_ffl.html - apply a Fast-Forward Langevin equation thermostat +"filter/corotate"_fix_filter_corotate.html - implement corotation filter to allow larger timesteps with r-RESPA +"flow/gauss"_fix_flow_gauss.html - Gaussian dynamics for constant mass flux "freeze"_fix_freeze.html - freeze atoms in a granular simulation "gcmc"_fix_gcmc.html - grand canonical insertions/deletions -"gld"_fix_gcmc.html - generalized Langevin dynamics integrator -"gld"_fix_gld.html - -"gle"_fix_gle.html - +"gld"_fix_gld.html - generalized Langevin dynamics integrator +"gle"_fix_gle.html - generalized Langevin equation thermostat "gravity"_fix_gravity.html - add gravity to atoms in a granular simulation -"grem"_fix_grem.html - +"grem"_fix_grem.html - implements the generalized replica exchange method "halt"_fix_halt.html - terminate a dynamics run or minimization "heat"_fix_heat.html - add/subtract momentum-conserving heat "hyper/global"_fix_hyper_global.html - global hyperdynamics "hyper/local"_fix_hyper_local.html - local hyperdynamics -"imd"_fix_imd.html - +"imd"_fix_imd.html - implements the “Interactive MD” (IMD) protocol "indent"_fix_indent.html - impose force due to an indenter -"ipi"_fix_ipi.html - +"ipi"_fix_ipi.html - enable LAMMPS to run as a client for i-PI path-integral simulations "langevin"_fix_langevin.html - Langevin temperature control -"langevin/drude"_fix_langevin_drude.html - -"langevin/eff"_fix_langevin_eff.html - -"langevin/spin"_fix_langevin_spin.html - +"langevin/drude"_fix_langevin_drude.html - Langevin temperature control of Drude oscillators +"langevin/eff"_fix_langevin_eff.html - Langevin temperature control for the electron force field model +"langevin/spin"_fix_langevin_spin.html - Langevin temperature control for a spin or spin-lattice system "latte"_fix_latte.html - wrapper on LATTE density-functional tight-binding code "lb/fluid"_fix_lb_fluid.html - "lb/momentum"_fix_lb_momentum.html - @@ -236,64 +235,60 @@ accelerated styles exist. "lb/rigid/pc/sphere"_fix_lb_rigid_pc_sphere.html - "lb/viscous"_fix_lb_viscous.html - "lineforce"_fix_lineforce.html - constrain atoms to move in a line -"manifoldforce"_fix_manifoldforce.html - -"meso"_fix_meso.html - -"meso"_fix_meso_move.html - move mesoscopic SPH/SDPD particles in a prescribed fashion -"meso/move"_fix_meso_move.html - +"manifoldforce"_fix_manifoldforce.html - restrain atoms to a manifold during minimization +"meso"_fix_meso.html - time integration for SPH/DPDE particles +"meso/move"_fix_meso_move.html - move mesoscopic SPH/SDPD particles in a prescribed fashion "meso/stationary"_fix_meso_stationary.html - "momentum"_fix_momentum.html - zero the linear and/or angular momentum of a group of atoms "move"_fix_move.html - move atoms in a prescribed fashion -"mscg"_fix_mscg.html - +"mscg"_fix_mscg.html - apply MSCG method for force-matching to generate coarse grain models "msst"_fix_msst.html - multi-scale shock technique (MSST) integration -"mvv/dpd"_fix_mvv_dpd.html - -"mvv/edpd"_fix_mvv_dpd.html - -"mvv/tdpd"_fix_mvv_dpd.html - +"mvv/dpd"_fix_mvv_dpd.html - DPD using the modified velocity-Verlet integration algorithm +"mvv/edpd"_fix_mvv_dpd.html - constant energy DPD using the modified velocity-Verlet algorithm +"mvv/tdpd"_fix_mvv_dpd.html - constant temperature DPD using the modified velocity-Verlet algorithm "neb"_fix_neb.html - nudged elastic band (NEB) spring forces "nph"_fix_nh.html - constant NPH time integration via Nose/Hoover "nph/asphere"_fix_nph_asphere.html - NPH for aspherical particles -"nph/body"_fix_nph_body.html - -"nph/body"_fix_nve_body.html - NPH for body particles -"nph/eff"_fix_nh_eff.html - +"nph/body"_fix_nph_body.html - NPH for body particles +"nph/eff"_fix_nh_eff.html - NPH for nuclei and electrons in the electron force field model "nph/sphere"_fix_nph_sphere.html - NPH for spherical particles "nphug"_fix_nphug.html - constant-stress Hugoniostat integration "npt"_fix_nh.html - constant NPT time integration via Nose/Hoover "npt/asphere"_fix_npt_asphere.html - NPT for aspherical particles -"npt/body"_fix_npt_body.html - -"npt/body"_fix_nve_body.html - NPT for body particles -"npt/eff"_fix_nh_eff.html - +"npt/body"_fix_npt_body.html - NPT for body particles +"npt/eff"_fix_nh_eff.html - NPT for nuclei and electrons in the electron force field model "npt/sphere"_fix_npt_sphere.html - NPT for spherical particles -"npt/uef"_fix_nh_uef.html - +"npt/uef"_fix_nh_uef.html - NPT style time integration with diagonal flow "nve"_fix_nve.html - constant NVE time integration "nve/asphere"_fix_nve_asphere.html - NVE for aspherical particles -"nve/asphere/noforce"_fix_nve_asphere_noforce.html - NVE for aspherical particles without forces" -"nve/awpmd"_fix_nve_awpmd.html - +"nve/asphere/noforce"_fix_nve_asphere_noforce.html - NVE for aspherical particles without forces +"nve/awpmd"_fix_nve_awpmd.html - NVE for the Antisymmetrized Wave Packet Molecular Dynamics model "nve/body"_fix_nve_body.html - NVE for body particles -"nve/dot"_fix_nve_dot.html - -"nve/dotc/langevin"_fix_nve_dotc_langevin.html - -"nve/eff"_fix_nve_eff.html - +"nve/dot"_fix_nve_dot.html - rigid body constant energy time integrator for coarse grain models +"nve/dotc/langevin"_fix_nve_dotc_langevin.html - Langevin style rigid body time integrator for coarse grain models +"nve/eff"_fix_nve_eff.html - NVE for nuclei and electrons in the electron force field model "nve/limit"_fix_nve_limit.html - NVE with limited step length "nve/line"_fix_nve_line.html - NVE for line segments "nve/manifold/rattle"_fix_nve_manifold_rattle.html - "nve/noforce"_fix_nve_noforce.html - NVE without forces (v only) "nve/sphere"_fix_nve_sphere.html - NVE for spherical particles -"nve/spin"_fix_nve_spin.html - +"nve/spin"_fix_nve_spin.html - NVE for a spin or spin-lattice system "nve/tri"_fix_nve_tri.html - NVE for triangles -"nvk"_fix_nvk.html - -"nvt"_fix_nh.html - constant NVT time integration via Nose/Hoover +"nvk"_fix_nvk.html - constant kinetic energy time integration +"nvt"_fix_nh.html - NVT time integration via Nose/Hoover "nvt/asphere"_fix_nvt_asphere.html - NVT for aspherical particles -"nvt/body"_fix_nve_body.html - NVT for body particles -"nvt/body"_fix_nvt_body.html - -"nvt/eff"_fix_nh_eff.html - +"nvt/body"_fix_nvt_body.html - NVT for body particles +"nvt/eff"_fix_nh_eff.html - NVE for nuclei and electrons in the electron force field model "nvt/manifold/rattle"_fix_nvt_manifold_rattle.html - "nvt/sllod"_fix_nvt_sllod.html - NVT for NEMD with SLLOD equations -"nvt/sllod/eff"_fix_nvt_sllod_eff.html - +"nvt/sllod/eff"_fix_nvt_sllod_eff.html - NVT for NEMD with SLLOD equations for the electron force field model "nvt/sphere"_fix_nvt_sphere.html - NVT for spherical particles -"nvt/uef"_fix_nh_uef.html - +"nvt/uef"_fix_nh_uef.html - NVT style time integration with diagonal flow "oneway"_fix_oneway.html - constrain particles on move in one direction "orient/bcc"_fix_orient.html - add grain boundary migration force for BCC "orient/fcc"_fix_orient.html - add grain boundary migration force for FCC -"phonon"_fix_phonon.html - -"pimd"_fix_pimd.html - +"phonon"_fix_phonon.html - calculate dynamical matrix from MD simulations +"pimd"_fix_pimd.html - Feynman path integral molecular dynamics "planeforce"_fix_planeforce.html - constrain atoms to move in a plane "plumed"_fix_plumed.html - wrapper on PLUMED free energy library "poems"_fix_poems.html - constrain clusters of atoms to move as coupled rigid bodies @@ -302,24 +297,24 @@ accelerated styles exist. "press/berendsen"_fix_press_berendsen.html - pressure control by Berendsen barostat "print"_fix_print.html - print text and variables during a simulation "property/atom"_fix_property_atom.html - add customized per-atom values -"python/invoke"_fix_python_invoke.html - -"python/move"_fix_python_move.html - -"qbmsst"_fix_qbmsst.html - +"python/invoke"_fix_python_invoke.html - call a Python function during a simulation +"python/move"_fix_python_move.html - call a Python function during a simulation run +"qbmsst"_fix_qbmsst.html - quantum bath multi-scale shock technique time integrator "qeq/comb"_fix_qeq_comb.html - charge equilibration for COMB potential "qeq/dynamic"_fix_qeq.html - charge equilibration via dynamic method "qeq/fire"_fix_qeq.html - charge equilibration via FIRE minimizer "qeq/point"_fix_qeq.html - charge equilibration via point method -"qeq/reax"_fix_qeq_reax.html - +"qeq/reax"_fix_qeq_reax.html - charge equilibration for ReaxFF potential "qeq/shielded"_fix_qeq.html - charge equilibration via shielded method "qeq/slater"_fix_qeq.html - charge equilibration via Slater method -"qmmm"_fix_qmmm.html - -"qtb"_fix_qtb.html - +"qmmm"_fix_qmmm.html - functionality to enable a quantum mechanics/molecular mechanics coupling +"qtb"_fix_qtb.html - implement quantum thermal bath scheme "rattle"_fix_shake.html - RATTLE constraints on bonds and/or angles "reax/c/bonds"_fix_reaxc_bonds.html - write out ReaxFF bond information "reax/c/species"_fix_reaxc_species.html - write out ReaxFF molecule information "recenter"_fix_recenter.html - constrain the center-of-mass position of a group of atoms "restrain"_fix_restrain.html - constrain a bond, angle, dihedral -"rhok"_fix_rhok.html - +"rhok"_fix_rhok.html - add bias potential for long-range ordered systems "rigid"_fix_rigid.html - constrain one or more clusters of atoms to move as a rigid body with NVE integration "rigid/meso"_fix_rigid_meso.html - constrain clusters of mesoscopic SPH/SDPD particles to move as a rigid body "rigid/nph"_fix_rigid.html - constrain one or more clusters of atoms to move as a rigid body with NPH integration @@ -332,11 +327,11 @@ accelerated styles exist. "rigid/nvt/small"_fix_rigid.html - constrain many small clusters of atoms to move as a rigid body with NVT integration "rigid/small"_fix_rigid.html - constrain many small clusters of atoms to move as a rigid body with NVE integration "rx"_fix_rx.html - -"saed/vtk"_fix_saed_vtk.html - +"saed/vtk"_fix_saed_vtk.html - "setforce"_fix_setforce.html - set the force on each atom "shake"_fix_shake.html - SHAKE constraints on bonds and/or angles -"shardlow"_fix_shardlow.html - -"smd"_fix_smd.html - +"shardlow"_fix_shardlow.html - integration of DPD equations of motion using the Shardlow splitting +"smd"_fix_smd.html - applied a steered MD force to a group "smd/adjust_dt"_fix_smd_adjust_dt.html - "smd/integrate_tlsph"_fix_smd_integrate_tlsph.html - "smd/integrate_ulsph"_fix_smd_integrate_ulsph.html - @@ -355,13 +350,13 @@ accelerated styles exist. "temp/csld"_fix_temp_csvr.html - canonical sampling thermostat with Langevin dynamics "temp/csvr"_fix_temp_csvr.html - canonical sampling thermostat with Hamiltonian dynamics "temp/rescale"_fix_temp_rescale.html - temperature control by velocity rescaling -"temp/rescale/eff"_fix_temp_rescale_eff.html - +"temp/rescale/eff"_fix_temp_rescale_eff.html - temperature control by velocity rescaling in the electron force field model "tfmc"_fix_tfmc.html - perform force-bias Monte Carlo with time-stamped method "thermal/conductivity"_fix_thermal_conductivity.html - Muller-Plathe kinetic energy exchange for thermal conductivity calculation "ti/spring"_fix_ti_spring.html - "tmd"_fix_tmd.html - guide a group of atoms to a new configuration "ttm"_fix_ttm.html - two-temperature model for electronic/atomic coupling -"ttm/mod"_fix_ttm.html - +"ttm/mod"_fix_ttm.html - enhanced two-temperature model with additional options "tune/kspace"_fix_tune_kspace.html - auto-tune KSpace parameters "vector"_fix_vector.html - accumulate a global vector every N timesteps "viscosity"_fix_viscosity.html - Muller-Plathe momentum exchange for viscosity calculation @@ -369,17 +364,18 @@ accelerated styles exist. "wall/body/polygon"_fix_wall_body_polygon.html - "wall/body/polyhedron"_fix_wall_body_polyhedron.html - "wall/colloid"_fix_wall.html - Lennard-Jones wall interacting with finite-size particles -"wall/ees"_fix_wall_ees.html - +"wall/ees"_fix_wall_ees.html - wall for ellipsoidal particles "wall/gran"_fix_wall_gran.html - frictional wall(s) for granular simulations "wall/gran/region"_fix_wall_gran_region.html - "wall/harmonic"_fix_wall.html - harmonic spring wall "wall/lj1043"_fix_wall.html - Lennard-Jones 10-4-3 wall "wall/lj126"_fix_wall.html - Lennard-Jones 12-6 wall "wall/lj93"_fix_wall.html - Lennard-Jones 9-3 wall +"wall/morse"_fix_wall.html - Morse potential wall "wall/piston"_fix_wall_piston.html - moving reflective piston wall "wall/reflect"_fix_wall_reflect.html - reflecting wall(s) "wall/region"_fix_wall_region.html - use region surface as wall -"wall/region/ees"_fix_wall_ees.html - +"wall/region/ees"_fix_wall_ees.html - use region surface as wall for ellipsoidal particles "wall/srd"_fix_wall_srd.html - slip/no-slip wall for SRD particles :ul [Restrictions:] diff --git a/doc/src/fix_adapt.txt b/doc/src/fix_adapt.txt index 0d862a890d..4f047ec42d 100644 --- a/doc/src/fix_adapt.txt +++ b/doc/src/fix_adapt.txt @@ -149,8 +149,7 @@ meaning of these parameters: "spin/neel"_pair_spin_neel.html: coulombic_cutoff: type global: "table"_pair_table.html: table_cutoff: type pairs: "ufm"_pair_ufm.html: epsilon,sigma: type pairs: -"soft"_pair_soft.html: a: type pairs: -"kim"_pair_kim.html: PARAM_FREE_*:i,j,...: global :tb(c=3,s=:) +"soft"_pair_soft.html: a: type pairs: :tb(c=3,s=:) NOTE: It is easy to add new pairwise potentials and their parameters to this list. All it typically takes is adding an extract() method to diff --git a/doc/src/fix_atom_swap.txt b/doc/src/fix_atom_swap.txt index 22091eca00..cb6bc26aa1 100644 --- a/doc/src/fix_atom_swap.txt +++ b/doc/src/fix_atom_swap.txt @@ -141,11 +141,16 @@ specify if this should be done. This fix writes the state of the fix to "binary restart files"_restart.html. This includes information about the random -number generator seed, the next timestep for MC exchanges, etc. See +number generator seed, the next timestep for MC exchanges, the number +of exchange attempts and successes etc. See the "read_restart"_read_restart.html command for info on how to re-specify a fix in an input script that reads a restart file, so that the operation of the fix continues in an uninterrupted fashion. +NOTE: For this to work correctly, the timestep must [not] be changed +after reading the restart with "reset_timestep"_reset_timestep.html. +The fix will try to detect it and stop with an error. + None of the "fix_modify"_fix_modify.html options are relevant to this fix. diff --git a/doc/src/fix_bocs.txt b/doc/src/fix_bocs.txt index db9c35069c..bb7ac3713c 100644 --- a/doc/src/fix_bocs.txt +++ b/doc/src/fix_bocs.txt @@ -47,13 +47,13 @@ or {cubic_spline}. With either spline method, the only argument that needs to follow it is the name of a file that contains the desired pressure correction -as a function of volume. The file should be formatted so each line has: +as a function of volume. The file must be formatted so each line has: Volume_i, PressureCorrection_i :pre Note both the COMMA and the SPACE separating the volume's value and its corresponding pressure correction. The volumes in the file -should be uniformly spaced. Both the volumes and the pressure corrections +must be uniformly spaced. Both the volumes and the pressure corrections should be provided in the proper units, e.g. if you are using {units real}, the volumes should all be in cubic angstroms, and the pressure corrections should all be in atmospheres. Furthermore, the table should start/end at a diff --git a/doc/src/fix_bond_react.txt b/doc/src/fix_bond_react.txt index af443ede92..3f428e2103 100644 --- a/doc/src/fix_bond_react.txt +++ b/doc/src/fix_bond_react.txt @@ -18,13 +18,13 @@ fix ID group-ID bond/react common_keyword values ... ID, group-ID are documented in "fix"_fix.html command. Group-ID is ignored. :ulb,l bond/react = style name of this fix command :l -zero or more common keyword/value pairs may be appended directly after 'bond/react' :l -these apply to all reaction specifications (below) :l +the common keyword/values may be appended directly after 'bond/react' :l +this applies to all reaction specifications (below) :l common_keyword = {stabilization} :l {stabilization} values = {no} or {yes} {group-ID} {xmax} {no} = no reaction site stabilization {yes} = perform reaction site stabilization - {group-ID} = user-assigned prefix for the dynamic group of non-reacting atoms + {group-ID} = user-assigned prefix for the dynamic group of atoms not currently involved in a reaction {xmax} = xmax value that is used by an internally-created "nve/limit"_fix_nve_limit.html integrator :pre react = mandatory argument indicating new reaction specification :l react-ID = user-assigned name for the reaction :l @@ -52,6 +52,8 @@ react = mandatory argument indicating new reaction specification :l [Examples:] +For unabridged example scripts and files, see examples/USER/misc/bond_react. + molecule mol1 pre_reacted_topology.txt molecule mol2 post_reacted_topology.txt fix 5 all bond/react react myrxn1 all 1 0 3.25 mol1 mol2 map_file.txt :pre @@ -106,6 +108,20 @@ involved in any new reactions. The {xmax} value keyword should typically be set to the maximum distance that non-reacting atoms move during the simulation. +Fix bond/react creates and maintains two important dynamic groups of +atoms when using the {stabilization} keyword. The first group contains +all atoms currently involved in a reaction; this group is +automatically thermostatted by an internally-created +"nve/limit"_fix_nve_limit.html integrator. The second group contains +all atoms currently not involved in a reaction. This group should be +used by a thermostat in order to time integrate the system. The name +of this group of non-reacting atoms is created by appending '_REACT' +to the group-ID argument of the {stabilization} keyword, as shown in +the second example above. + +NOTE: When using reaction stabilization, you should generally not have +a separate thermostat which acts on the 'all' group. + The group-ID set using the {stabilization} keyword can be an existing static group or a previously-unused group-ID. It cannot be specified as 'all'. If the group-ID is previously unused, the fix bond/react @@ -116,30 +132,29 @@ internally-created dynamic group. In both cases, this new dynamic group is named by appending '_REACT' to the group-ID, e.g. nvt_grp_REACT. By specifying an existing group, you may thermostat constant-topology parts of your system separately. The dynamic group -contains only non-reacting atoms at a given timestep, and therefore -should be used by a subsequent system-wide time integrator such as -nvt, npt, or nve, as shown in the second example above. The time -integration command should be placed after the fix bond/react command -due to the internal dynamic grouping performed by fix bond/react. +contains only atoms not involved in a reaction at a given timestep, +and therefore should be used by a subsequent system-wide time +integrator such as nvt, npt, or nve, as shown in the second example +above (full examples can be found at examples/USER/misc/bond_react). +The time integration command should be placed after the fix bond/react +command due to the internal dynamic grouping performed by fix +bond/react. NOTE: If the group-ID is an existing static group, react-group-IDs should also be specified as this static group, or a subset. -NOTE: If the group-ID is previously unused, the internally-created -group applies to all atoms in the system, i.e. you should generally -not have a separate thermostat which acts on the 'all' group, or any -other group. - The following comments pertain to each {react} argument (in other words, can be customized for each reaction, or reaction step): A check for possible new reaction sites is performed every {Nevery} timesteps. -Two conditions must be met for a reaction to occur. First a bonding -atom pair must be identified. Second, the topology surrounding the -bonding atom pair must match the topology of the pre-reaction -template. If both these conditions are met, the reaction site is +Three physical conditions must be met for a reaction to occur. First, +a bonding atom pair must be identified within the reaction distance +cutoffs. Second, the topology surrounding the bonding atom pair must +match the topology of the pre-reaction template. Finally, any reaction +constraints listed in the map file (see below) must be satisfied. If +all of these conditions are met, the reaction site is eligible to be modified to match the post-reaction template. A bonding atom pair will be identified if several conditions are met. @@ -203,14 +218,24 @@ new types must also be defined during the setup of a given simulation. A discussion of correctly handling this is also provided on the "molecule"_molecule.html command page. +NOTE: When a reaction occurs, it is possible that the resulting +topology/atom (e.g. special bonds, dihedrals, etc.) exceeds that of +the existing system and reaction templates. As when inserting +molecules, enough space for this increased topology/atom must be +reserved by using the relevant "extra" keywords to the +"read_data"_read_data.html or "create_box"_create_box.html commands. + The map file is a text document with the following format: A map file has a header and a body. The header of map file the -contains one mandatory keyword and three optional keywords. The -mandatory keyword is 'equivalences' and the optional keywords are -'edgeIDs' and 'deleteIDs' and 'customIDs': +contains one mandatory keyword and four optional keywords. The +mandatory keyword is 'equivalences': + +N {equivalences} = # of atoms N in the reaction molecule templates :pre + +The optional keywords are 'edgeIDs', 'deleteIDs', 'customIDs' and +'constraints': -N {equivalences} = # of atoms N in the reaction molecule templates N {edgeIDs} = # of edge atoms N in the pre-reacted molecule template N {deleteIDs} = # of atoms N that are specified for deletion N {customIDs} = # of atoms N that are specified for a custom update @@ -244,8 +269,8 @@ A sample map file is given below: # this is a map file :pre -2 edgeIDs -7 equivalences :pre +7 equivalences +2 edgeIDs :pre BondingIDs :pre @@ -297,26 +322,25 @@ can allow for the possibility of one or more reverse reactions. The optional keywords deal with the probability of a given reaction occurring as well as the stable equilibration of each reaction site as -it occurs. +it occurs: -The {prob} keyword can affect whether an eligible reaction actually -occurs. The fraction setting must be a value between 0.0 and 1.0. A -uniform random number between 0.0 and 1.0 is generated and the +The {prob} keyword can affect whether or not an eligible reaction +actually occurs. The fraction setting must be a value between 0.0 and +1.0. A uniform random number between 0.0 and 1.0 is generated and the eligible reaction only occurs if the random number is less than the fraction. Up to N reactions are permitted to occur, as optionally specified by the {max_rxn} keyword. The {stabilize_steps} keyword allows for the specification of how many timesteps a reaction site is stabilized before being returned to the -overall system thermostat. - -In order to produce the most physical behavior, this 'reaction site -equilibration time' should be tuned to be as small as possible while -retaining stability for a given system or reaction step. After a -limited number of case studies, this number has been set to a default -of 60 timesteps. Ideally, it should be individually tuned for each fix -reaction step. Note that in some situations, decreasing rather than -increasing this parameter will result in an increase in stability. +overall system thermostat. In order to produce the most physical +behavior, this 'reaction site equilibration time' should be tuned to +be as small as possible while retaining stability for a given system +or reaction step. After a limited number of case studies, this number +has been set to a default of 60 timesteps. Ideally, it should be +individually tuned for each fix reaction step. Note that in some +situations, decreasing rather than increasing this parameter will +result in an increase in stability. The {update_edges} keyword can increase the number of atoms whose atomic charges are updated, when the pre-reaction template contains @@ -324,11 +348,11 @@ edge atoms. When the value is set to 'charges,' all atoms' atomic charges are updated to those specified by the post-reaction template, including atoms near the edge of reaction templates. When the value is set to 'custom,' an additional section must be included in the map -file that specifies whether to update charges, on a per-atom basis. -The format of this section is detailed above. Listing a pre-reaction -atom ID with a value of 'charges' will force the update of the atom's -charge, even if it is near a template edge. Atoms not near a template -edge are unaffected by this setting. +file that specifies whether or not to update charges, on a per-atom +basis. The format of this section is detailed above. Listing a +pre-reaction atom ID with a value of 'charges' will force the update +of the atom's charge, even if it is near a template edge. Atoms not +near a template edge are unaffected by this setting. A few other considerations: @@ -341,12 +365,13 @@ an atom that is not deleted. In addition to deleting unwanted reaction by-products, this feature can be used to remove specific topologies, such as small rings, that may be otherwise indistinguishable. -Also, it may be beneficial to ensure reacting atoms are at a certain -temperature before being released to the overall thermostat. For this, -you can use the internally-created dynamic group named -"bond_react_MASTER_group." For example, adding the following command -would thermostat the group of all atoms currently involved in a -reaction: +Optionally, you can enforce additional behaviors on reacting atoms. +For example, it may be beneficial to force reacting atoms to remain at +a certain temperature. For this, you can use the internally-created +dynamic group named "bond_react_MASTER_group", which consists of all +atoms currently involved in a reaction. For example, adding the +following command would add an additional thermostat to the group of +all currently-reacting atoms: fix 1 bond_react_MASTER_group temp/rescale 1 300 300 10 1 :pre diff --git a/doc/src/fix_deposit.txt b/doc/src/fix_deposit.txt index fd12d4bb45..9ab125a55f 100644 --- a/doc/src/fix_deposit.txt +++ b/doc/src/fix_deposit.txt @@ -261,6 +261,10 @@ next timestep for deposition, etc. See the a fix in an input script that reads a restart file, so that the operation of the fix continues in an uninterrupted fashion. +NOTE: For this to work correctly, the timestep must [not] be changed +after reading the restart with "reset_timestep"_reset_timestep.html. +The fix will try to detect it and stop with an error. + None of the "fix_modify"_fix_modify.html options are relevant to this fix. No global or per-atom quantities are stored by this fix for access by various "output commands"_Howto_output.html. No parameter diff --git a/doc/src/fix_gcmc.txt b/doc/src/fix_gcmc.txt index 8a66a007a3..3c0f2c2f17 100644 --- a/doc/src/fix_gcmc.txt +++ b/doc/src/fix_gcmc.txt @@ -373,11 +373,16 @@ adds all inserted atoms of the specified type to the This fix writes the state of the fix to "binary restart files"_restart.html. This includes information about the random -number generator seed, the next timestep for MC exchanges, etc. See +number generator seed, the next timestep for MC exchanges, the number +of MC step attempts and successes etc. See the "read_restart"_read_restart.html command for info on how to re-specify a fix in an input script that reads a restart file, so that the operation of the fix continues in an uninterrupted fashion. +NOTE: For this to work correctly, the timestep must [not] be changed +after reading the restart with "reset_timestep"_reset_timestep.html. +The fix will try to detect it and stop with an error. + None of the "fix_modify"_fix_modify.html options are relevant to this fix. diff --git a/doc/src/fix_plumed.txt b/doc/src/fix_plumed.txt index 97b3150a0b..86807f531d 100644 --- a/doc/src/fix_plumed.txt +++ b/doc/src/fix_plumed.txt @@ -114,5 +114,5 @@ The default options are plumedfile = NULL and outfile = NULL :link(PLUMED) [(PLUMED)] G.A. Tribello, M. Bonomi, D. Branduardi, C. Camilloni and G. Bussi, Comp. Phys. Comm 185, 604 (2014) -:link(plumeddocs,http://www.plumed.org/documentation) +:link(plumeddocs,http://www.plumed.org/doc.html) :link(plumedhome,http://www.plumed.org/) diff --git a/doc/src/fix_rhok.txt b/doc/src/fix_rhok.txt index f013ebfae1..7f0a72d1b3 100644 --- a/doc/src/fix_rhok.txt +++ b/doc/src/fix_rhok.txt @@ -39,8 +39,8 @@ An example of using the interface pinning method is located in the [Restrictions:] -This fix is part of the MISC package. It is only enabled if LAMMPS -was built with that package. See the "Build +This fix is part of the USER-MISC package. It is only enabled if +LAMMPS was built with that package. See the "Build package"_Build_package.html doc page for more info. [Related commands:] diff --git a/doc/src/fix_wall.txt b/doc/src/fix_wall.txt index 162e32c68c..7868bacf04 100644 --- a/doc/src/fix_wall.txt +++ b/doc/src/fix_wall.txt @@ -12,16 +12,18 @@ fix wall/lj126 command :h3 fix wall/lj1043 command :h3 fix wall/colloid command :h3 fix wall/harmonic command :h3 +fix wall/morse command :h3 [Syntax:] fix ID group-ID style face args ... keyword value ... :pre ID, group-ID are documented in "fix"_fix.html command :ulb,l -style = {wall/lj93} or {wall/lj126} or {wall/lj1043} or {wall/colloid} or {wall/harmonic} :l +style = {wall/lj93} or {wall/lj126} or {wall/lj1043} or {wall/colloid} or {wall/harmonic} or {wall/morse} :l one or more face/arg pairs may be appended :l face = {xlo} or {xhi} or {ylo} or {yhi} or {zlo} or {zhi} :l - args = coord epsilon sigma cutoff + args for styles {lj93} or {lj126} or {lj1043} or {colloid} or {harmonic} :l + args = coord epsilon sigma cutoff coord = position of wall = EDGE or constant or variable EDGE = current lo or hi edge of simulation box constant = number like 0.0 or -30.0 (distance units) @@ -31,6 +33,19 @@ face = {xlo} or {xhi} or {ylo} or {yhi} or {zlo} or {zhi} :l sigma = size factor for wall-particle interaction (distance units) sigma can be a variable (see below) cutoff = distance from wall at which wall-particle interaction is cut off (distance units) :pre + args for style {morse} :l + args = coord D_0 alpha r_0 cutoff + coord = position of wall = EDGE or constant or variable + EDGE = current lo or hi edge of simulation box + constant = number like 0.0 or -30.0 (distance units) + variable = "equal-style variable"_variable.html like v_x or v_wiggle + D_0 = depth of the potential (energy units) + D_0 can be a variable (see below) + alpha = width factor for wall-particle interaction (1/distance units) + alpha can be a variable (see below) + r_0 = distance of the potential minimum from the face of region (distance units) + r_0 can be a variable (see below) + cutoff = distance from wall at which wall-particle interaction is cut off (distance units) :pre zero or more keyword/value pairs may be appended :l keyword = {units} or {fld} :l {units} value = {lattice} or {box} @@ -48,6 +63,7 @@ keyword = {units} or {fld} :l fix wallhi all wall/lj93 xlo -1.0 1.0 1.0 2.5 units box fix wallhi all wall/lj93 xhi EDGE 1.0 1.0 2.5 +fix wallhi all wall/morse xhi EDGE 1.0 1.0 1.0 2.5 units box fix wallhi all wall/lj126 v_wiggle 23.2 1.0 1.0 2.5 fix zwalls all wall/colloid zlo 0.0 1.0 1.0 0.858 zhi 40.0 1.0 1.0 0.858 :pre @@ -80,6 +96,10 @@ potential: :c,image(Eqs/fix_wall_harmonic.jpg) +For style {wall/morse}, the energy E is given by a Morse potential: + +:c,image(Eqs/pair_morse.jpg) + In all cases, {r} is the distance from the particle to the wall at position {coord}, and Rc is the {cutoff} distance at which the particle and wall no longer interact. The energy of the wall @@ -147,7 +167,13 @@ constant K, and has units (energy/distance^2). The input parameter spring is at the {cutoff}. This is a repulsive-only spring since the interaction is truncated at the {cutoff} -For any wall, the {epsilon} and/or {sigma} parameter can be specified +For the {wall/morse} style, the three parameters are in this order: +{D_0} the depth of the potential, {alpha} the width parameter, and +{r_0} the location of the minimum. {D_0} has energy units, {alpha} +inverse distance units, and {r_0} distance units. + +For any wall, the {epsilon} and/or {sigma} and/or {alpha} parameter can +be specified as an "equal-style variable"_variable.html, in which case it should be specified as v_name, where name is the variable name. As with a variable wall position, the variable is evaluated each timestep and diff --git a/doc/src/fix_wall_region.txt b/doc/src/fix_wall_region.txt index 559a2f0d89..702ca8e694 100644 --- a/doc/src/fix_wall_region.txt +++ b/doc/src/fix_wall_region.txt @@ -10,19 +10,27 @@ fix wall/region command :h3 [Syntax:] -fix ID group-ID wall/region region-ID style epsilon sigma cutoff :pre +fix ID group-ID wall/region region-ID style args ... cutoff :pre -ID, group-ID are documented in "fix"_fix.html command -wall/region = style name of this fix command -region-ID = region whose boundary will act as wall -style = {lj93} or {lj126} or {lj1043} or {colloid} or {harmonic} -epsilon = strength factor for wall-particle interaction (energy or energy/distance^2 units) -sigma = size factor for wall-particle interaction (distance units) -cutoff = distance from wall at which wall-particle interaction is cut off (distance units) :ul +ID, group-ID are documented in "fix"_fix.html command :ulb,l +wall/region = style name of this fix command :l +region-ID = region whose boundary will act as wall :l +style = {lj93} or {lj126} or {lj1043} or {colloid} or {harmonic} or {morse} :l +args for styles {lj93} or {lj126} or {lj1043} or {colloid} or {harmonic} = :l + epsilon = strength factor for wall-particle interaction (energy or energy/distance^2 units) + sigma = size factor for wall-particle interaction (distance units) :pre +args for style {morse} = :l + D_0 = depth of the potential (energy units) + alpha = width parameter (1/distance units) + r_0 = distance of the potential minimum from wall position (distance units) :pre +cutoff = distance from wall at which wall-particle interaction is cut off (distance units) :l +:ule [Examples:] -fix wall all wall/region mySphere lj93 1.0 1.0 2.5 :pre +fix wall all wall/region mySphere lj93 1.0 1.0 2.5 +fix wall all wall/region mySphere harmonic 1.0 0.0 2.5 +fix wall all wall/region box_top morse 1.0 1.0 1.5 3.0 :pre [Description:] @@ -122,15 +130,22 @@ the "pair_style colloid"_pair_colloid.html potential: :c,image(Eqs/fix_wall_colloid.jpg) For style {wall/harmonic}, the energy E is given by a harmonic spring -potential: +potential (the distance parameter is ignored): :c,image(Eqs/fix_wall_harmonic.jpg) +For style {wall/morse}, the energy E is given by the Morse potential: + +:c,image(Eqs/pair_morse.jpg) + +Unlike other styles, this requires three parameters ({D_0}, {alpha}, {r_0} +in this order) instead of two like for the other wall styles. + In all cases, {r} is the distance from the particle to the region surface, and Rc is the {cutoff} distance at which the particle and -surface no longer interact. The energy of the wall potential is -shifted so that the wall-particle interaction energy is 0.0 at the -cutoff distance. +surface no longer interact. The cutoff is always the last argument. +The energy of the wall potential is shifted so that the wall-particle +interaction energy is 0.0 at the cutoff distance. For a full description of these wall styles, see fix_style "wall"_fix_wall.html @@ -179,7 +194,9 @@ option for this fix. "fix wall/lj93"_fix_wall.html, "fix wall/lj126"_fix_wall.html, +"fix wall/lj1043"_fix_wall.html, "fix wall/colloid"_fix_wall.html, +"fix wall/harmonic"_fix_wall.html, "fix wall/gran"_fix_wall_gran.html [Default:] none diff --git a/doc/src/if.txt b/doc/src/if.txt index 20caf1a1ef..ceec8f55db 100644 --- a/doc/src/if.txt +++ b/doc/src/if.txt @@ -57,8 +57,7 @@ Boolean expression is FALSE, then no commands are executed. The syntax for Boolean expressions is described below. Each command (t1, f1, e1, etc) can be any valid LAMMPS input script -command, except an "include"_include.html command, which is not -allowed. If the command is more than one word, it must enclosed in +command. If the command is more than one word, it must enclosed in quotes, so it will be treated as a single argument, as in the examples above. diff --git a/doc/src/improper_fourier.txt b/doc/src/improper_fourier.txt index 8b2021dccd..1b569b3894 100644 --- a/doc/src/improper_fourier.txt +++ b/doc/src/improper_fourier.txt @@ -27,7 +27,7 @@ The {fourier} improper style uses the following potential: where K is the force constant and omega is the angle between the IL axis and the IJK plane: -:c,image(Eqs/umbrella.jpg) +:c,image(JPG/umbrella.jpg) If all parameter (see bellow) is not zero, the all the three possible angles will taken in account. diff --git a/doc/src/improper_inversion_harmonic.txt b/doc/src/improper_inversion_harmonic.txt index 857eaecc5f..bf114daeb0 100644 --- a/doc/src/improper_inversion_harmonic.txt +++ b/doc/src/improper_inversion_harmonic.txt @@ -28,7 +28,7 @@ where K is the force constant and omega is the angle evaluated for all three axis-plane combinations centered around the atom I. For the IL axis and the IJK plane omega looks as follows: -:c,image(Eqs/umbrella.jpg) +:c,image(JPG/umbrella.jpg) Note that the {inversion/harmonic} angle term evaluation differs to the "improper_umbrella"_improper_umbrella.html due to the cyclic diff --git a/doc/src/improper_umbrella.txt b/doc/src/improper_umbrella.txt index 6c29ec7ac5..9fe6ac07e1 100644 --- a/doc/src/improper_umbrella.txt +++ b/doc/src/improper_umbrella.txt @@ -29,7 +29,7 @@ commonly referred to as a classic inversion and used in the where K is the force constant and omega is the angle between the IL axis and the IJK plane: -:c,image(Eqs/umbrella.jpg) +:c,image(JPG/umbrella.jpg) If omega0 = 0 the potential term has a minimum for the planar structure. Otherwise it has two minima at +/- omega0, with a barrier diff --git a/doc/src/kim_commands.txt b/doc/src/kim_commands.txt new file mode 100644 index 0000000000..47beb776a1 --- /dev/null +++ b/doc/src/kim_commands.txt @@ -0,0 +1,522 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Commands_all.html) + +:line + +kim_init command :h3 +kim_interactions command :h3 +kim_query command :h3 + +[Syntax:] + +kim_init model user_units unitarg +kim_interactions typeargs +kim_query variable formatarg query_function queryargs :pre + +model = name of the KIM interatomic model (the KIM ID for models archived in OpenKIM) +user_units = the LAMMPS "units"_units.html style assumed in the LAMMPS input script +unitarg = {unit_conversion_mode} (optional) +typeargs = atom type to species mapping (one entry per atom type) or {fixed_types} for models with a preset fixed mapping +variable = name of a (string style) variable where the result of the query is stored +formatarg = {split} (optional) +query_function = name of the OpenKIM web API query function to be used +queryargs = a series of {keyword=value} pairs that represent the web query; supported keywords depend on the query function :ul + + +[Examples:] + +kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 metal +kim_interactions Si +kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real +kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 metal unit_conversion_mode +kim_interactions C H O +Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolvents Polymers__SM_039297821658_000 real +kim_interactions fixed_types +kim_query a0 get_lattice_constant_cubic crystal=\["fcc"\] species=\["Al"\] units=\["angstrom"\] :pre + +[Description:] + +The set of {kim_commands} provide a high-level wrapper around the +"Open Knowledgebase of Interatomic Models (OpenKIM)"_https://openkim.org +repository of interatomic models (IMs) (potentials and force fields), +so that they can be used by LAMMPS scripts. These commands do not implement +any computations directly, but rather generate LAMMPS input commands based +on the information retrieved from the OpenKIM repository to initialize and +activate OpenKIM IMs and query their predictions for use in the LAMMPS script. +All LAMMPS input commands generated and executed by {kim_commands} are +echoed to the LAMMPS log file. + +Benefits of Using OpenKIM IMs :h4 + +Employing OpenKIM IMs provides LAMMPS users with multiple benefits: + +Reliability :h5 + +All content archived in OpenKIM is reviewed by the "KIM Editor"_https://openkim.org/governance/ for quality. +IMs in OpenKIM are archived with full provenance control. Each is associated with a maintainer responsible for the integrity of the content. All changes are tracked and recorded. +IMs in OpenKIM are exhaustively tested using "KIM Tests"_https://openkim.org/doc/evaluation/kim-tests/ that compute a host of material properties, and "KIM Verification Checks"_https://openkim.org/doc/evaluation/kim-verification-checks/ that provide the user with information on various aspects of the IM behavior and coding correctness. This information is displayed on the IM's page accessible through the "OpenKIM browse interface"_https://openkim.org/browse. :ul + +Reproducibility :h5 + +Each IM in OpenKIM is issued a unique identifier ("KIM ID"_https://openkim.org/doc/schema/kim-ids/), which includes a version number (last three digits). Any changes that can result in different numerical values lead to a version increment in the KIM ID. This makes it possible to reproduce simulations since the specific version of a specific IM used can be retrieved using its KIM ID. +OpenKIM is a member organization of "DataCite"_https://datacite.org/ and issues digital object identifiers (DOIs) to all IMs archived in OpenKIM. This makes it possible to cite the IM code used in a simulation in a publications to give credit to the developers and further facilitate reproducibility. :ul + +Convenience :h5 + +IMs in OpenKIM are distributed in binary form along with LAMMPS and can be used in a LAMMPS input script simply by providing their KIM ID in the {kim_init} command documented on this page. +The {kim_query} web query tool provides the ability to use the predictions of IMs for supported material properties (computed via "KIM Tests"_https://openkim.org/doc/evaluation/kim-tests/) as part of a LAMMPS input script setup and analysis. +Support is provided for unit conversion between the "unit style"_units.html used in the LAMMPS input script and the units required by the OpenKIM IM. This makes it possible to use a single input script with IMs using different units without change and minimizes the likelihood of errors due to incompatible units. :ul + +:link(IM_types) +Types of IMs in OpenKIM :h4 + +There are two types of IMs archived in OpenKIM: + +The first type is called a {KIM Portable Model} (PM). A KIM PM is an independent computer implementation of an IM written in one of the languages supported by KIM (C, C++, Fortran) that conforms to the KIM Application Programming Interface ("KIM API"_https://openkim.org/kim-api/) Portable Model Interface (PMI) standard. A KIM PM will work seamlessly with any simulation code that supports the KIM API/PMI standard (including LAMMPS; see "complete list of supported codes"_https://openkim.org/projects-using-kim/). +The second type is called a {KIM Simulator Model} (SM). A KIM SM is an IM that is implemented natively within a simulation code ({simulator}) that supports the KIM API Simulator Model Interface (SMI); in this case LAMMPS. A separate SM package is archived in OpenKIM for each parameterization of the IM, which includes all of the necessary parameter files, LAMMPS commands, and metadata (supported species, units, etc.) needed to run the IM in LAMMPS. :ol + +With these two IM types, OpenKIM can archive and test almost all IMs that +can be used by LAMMPS. (It is easy to contribute new IMs to OpenKIM, see +the "upload instructions"_https://openkim.org/doc/repository/adding-content/.) + +OpenKIM IMs are uniquely identified by a +"KIM ID"_https://openkim.org/doc/schema/kim-ids/. +The extended KIM ID consists of +a human-readable prefix identifying the type of IM, authors, publication year, +and supported species, separated by two underscores from the KIM ID itself, +which begins with an IM code +({MO} for a KIM Portable Model, and {SM} for a KIM Simulator Model) +followed by a unique 12-digit code and a 3-digit version identifier. +By convention SM prefixes begin with {Sim_} to readily identify them. + +SW_StillingerWeber_1985_Si__MO_405512056662_005 +Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 :pre + +Each OpenKIM IM has a dedicated "Model Page" on "OpenKIM"_https://openkim.org +providing all the information on the IM including a title, description, +authorship and citation information, test and verification check results, +visualizations of results, a wiki with documentation and user comments, and +access to raw files, and other information. +The URL for the Model Page is constructed from the +"extended KIM ID"_https://openkim.org/doc/schema/kim-ids/ of the IM: + +https://openkim.org/id/extended_KIM_ID +:pre + +For example for the Stillinger-Weber potential +listed above the Model Page is located at: + +"https://openkim.org/id/SW_StillingerWeber_1985_Si__MO_405512056662_005"_https://openkim.org/id/SW_StillingerWeber_1985_Si__MO_405512056662_005 +:pre + +See the "current list of KIM PMs and SMs archived in OpenKIM"_https://openkim.org/browse/models/by-species. +This list is sorted by species and can be filtered to display only +IMs for certain species combinations. + +See "Obtaining KIM Models"_http://openkim.org/doc/usage/obtaining-models to +learn how to install a pre-build binary of the OpenKIM Repository of Models. + +NOTE: It is also possible to locally install IMs not archived in OpenKIM, +in which case their names do not have to conform to the KIM ID format. + +Using OpenKIM IMs with LAMMPS :h4 + +Two commands are employed when using OpenKIM IMs, one to select the +IM and perform necessary initialization ({kim_init}), and the second +to set up the IM for use by executing any necessary LAMMPS commands +({kim_interactions}). Both are required. + +See the {examples/kim} directory for example input scripts that use KIM PMs +and KIM SMs. + +OpenKIM IM Initialization ({kim_init}) :h5 + +The {kim_init} mode command must be issued [before] +the simulation box is created (normally at the top of the file). +This command sets the OpenKIM IM that will be used and may issue +additional commands changing LAMMPS default settings that are required +for using the selected IM (such as "units"_units.html or +"atom_style"_atom_style.html). If needed, those settings can be overridden, +however, typically a script containing a {kim_init} command +would not include {units} and {atom_style} commands. + +The required arguments of {kim_init} are the {model} name of the +IM to be used in the simulation (for an IM archived in OpenKIM this is +its "extended KIM ID"_https://openkim.org/doc/schema/kim-ids/, and +the {user_units}, which are the LAMMPS "units style"_units.html used +in the input script. (Any dimensioned numerical values in the input +script and values read in from files are expected to be in the +{user_units} system.) + +The selected IM can be either a "KIM PM or a KIM SM"_#IM_types. +For a KIM SM, the {kim_init} command verifies that the SM is designed +to work with LAMMPS (and not another simulation code). +In addition, the LAMMPS version used for defining +the SM and the LAMMPS version being currently run are +printed to help diagnose any incompatible changes to input script or +command syntax between the two LAMMPS versions. + +Based on the selected model {kim_init} may modify the +"atom_style"_atom_style.html. +Some SMs have requirements for this setting. If this is the case, then +{atom_style} will be set to the required style. Otherwise, the value is left +unchanged (which in the absence of an {atom_style} command in the input script +is the "default atom_style value"_atom_style.html). + +Regarding units, the {kim_init} command behaves in different ways depending +on whether or not {unit conversion mode} is activated as indicated by the +optional {unitarg} argument. +If unit conversion mode is [not] active, then {user_units} must +either match the required units of the IM or the IM must be able +to adjust its units to match. (The latter is only possible with some KIM PMs; +SMs can never adjust their units.) If a match is possible, the LAMMPS +"units"_units.html command is called to set the units to +{user_units}. If the match fails, the simulation is terminated with +an error. + +Here is an example of a LAMMPS script to compute the cohesive energy +of a face-centered cubic (fcc) lattice for the Ercolessi and Adams (1994) +potential for Al: + +kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal +boundary p p p +lattice fcc 4.032 +region simbox block 0 1 0 1 0 1 units lattice +create_box 1 simbox +create_atoms 1 box +mass 1 26.981539 +kim_interactions Al +run 0 +variable Ec equal (pe/count(all))/$\{_u_energy\} +print "Cohesive Energy = $\{EcJ\} eV" +:pre + +The above script will end with an error in the {kim_init} line if the +IM is changed to another potential for Al that does not work with {metal} +units. To address this {kim_init} offers the {unit_conversion_mode}. +If unit conversion mode {is} active, then {kim_init} calls the LAMMPS +"units"_units.html command to set the units to the IM's required or +preferred units. Conversion factors between the IM's units and the {user_units} +are defined for all "physical quantities"_units.html (mass, distance, etc.). +(Note that converting to or from the "lj" unit style is not supported.) +These factors are stored as "internal style variables"_variable.html with +the following standard names: + +_u_mass +_u_distance +_u_time +_u_energy +_u_velocity +_u_force +_u_torque +_u_temperature +_u_pressure +_u_viscosity +_u_charge +_u_dipole +_u_efield +_u_density :pre + +If desired, the input script can be designed to work with these conversion +factors so that the script will work without change with any OpenKIM IM. +(This approach is used in the +"OpenKIM Testing Framework"_https://openkim.org/doc/evaluation/kim-tests/.) +For example, the script given above for the cohesive energy of fcc Al +can be rewritten to work with any IM regardless of units. The following +script constructs an fcc lattice with a lattice parameter defined in +meters, computes the total energy, and prints the cohesive energy in +Joules regardless of the units of the IM. + +kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 si unit_conversion_mode +boundary p p p +lattice fcc 4.032e-10*$\{_u_distance\} +region simbox block 0 1 0 1 0 1 units lattice +create_box 1 simbox +create_atoms 1 box +mass 1 4.480134e-26*$\{_u_mass\} +kim_interactions Al +run 0 +variable Ec_in_J equal (pe/count(all))/$\{_u_energy\} +print "Cohesive Energy = $\{Ec_in_J\} J" :pre + +Note the multiplication by $\{_u_distance\} and $\{_u_mass\} to convert +from SI units (specified in the {kim_init} command) to whatever units the +IM uses (metal in this case), and the division by $\{_u_energy\} +to convert from the IM's energy units to SI units (Joule). This script +will work correctly for any IM for Al (KIM PM or SM) selected by the +{kim_init} command. + +Care must be taken to apply unit conversion to dimensional variables read in +from a file. For example if a configuration of atoms is read in from a +dump file using the "read_dump"_read_dump.html command, the following can +be done to convert the box and all atomic positions to the correct units: + +variable xyfinal equal xy*$\{_u_distance\} +variable xzfinal equal xz*$\{_u_distance\} +variable yzfinal equal yz*$\{_u_distance\} +change_box all x scale $\{_u_distance\} & + y scale $\{_u_distance\} & + z scale $\{_u_distance\} & + xy final $\{xyfinal\} & + xz final $\{xzfinal\} & + yz final $\{yzfinal\} & + remap :pre + +NOTE: Unit conversion will only work if the conversion factors are placed in +all appropriate places in the input script. It is up to the user to do this +correctly. + +OpenKIM IM Execution ({kim_interactions}) :h5 + +The second and final step in using an OpenKIM IM is to execute the +{kim_interactions} command. This command must be preceded by a {kim_init} +command and a command that defines the number of atom types {N} (such as +"create_box"_create_box.html). +The {kim_interactions} command has one argument {typeargs}. This argument +contains either a list of {N} chemical species, which defines a mapping between +atom types in LAMMPS to the available species in the OpenKIM IM, or the +keyword {fixed_types} for models that have a preset fixed mapping (i.e. +the mapping between LAMMPS atom types and chemical species is defined by +the model and cannot be changed). In the latter case, the user must consult +the model documentation to see how many atom types there are and how they +map to the chemical species. + +For example, consider an OpenKIM IM that supports Si and C species. +If the LAMMPS simulation has four atom types, where the first three are Si, +and the fourth is C, the following {kim_interactions} command would be used: + +kim_interactions Si Si Si C +:pre + +Alternatively, for a model with a fixed mapping the command would be: + +kim_interactions fixed_types +:pre + +The {kim_interactions} command performs all the necessary steps to set up +the OpenKIM IM selected in the {kim_init} command. The specific actions depend +on whether the IM is a KIM PM or a KIM SM. For a KIM PM, +a "pair_style kim"_pair_kim.html command is executed followed by +the appropriate {pair_coeff} command. For example, for the +Ercolessi and Adams (1994) KIM PM for Al set by the following commands: + +kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal +... +... box specification lines skipped +... +kim_interactions Al :pre + +the {kim_interactions} command executes the following LAMMPS input commands: + +pair_style kim EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 +pair_coeff * * Al :pre + +For a KIM SM, the generated input commands may be more complex +and require that LAMMPS is built with the required packages included +for the type of potential being used. The set of commands to be executed +is defined in the SM specification file, which is part of the SM package. +For example, for the Strachan et al. (2003) ReaxFF SM +set by the following commands: + +kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real +... +... box specification lines skipped +... +kim_interactions C H N O :pre + +the {kim_interactions} command executes the following LAMMPS input commands: + +pair_style reax/c lmp_control safezone 2.0 mincap 100 +pair_coeff * * ffield.reax.rdx C H N O +fix reaxqeq all qeq/reax 1 0.0 10.0 1.0e-6 param.qeq :pre + +Note that the files {lmp_control}, {ffield.reax.rdx} and {param.qeq} +are specific to the Strachan et al. (2003) ReaxFF parameterization +and are archived as part of the SM package in OpenKIM. +Note also that parameters like cutoff radii and charge tolerances, +which have an effect on IM predictions, are also included in the +SM definition ensuring reproducibility. + +NOTE: When using {kim_init} and {kim_interactions} to select +and set up an OpenKIM IM, other LAMMPS commands +for the same functions (such as pair_style, pair_coeff, bond_style, +bond_coeff, fixes related to charge equilibration, etc.) should normally +not appear in the input script. + +Using OpenKIM Web Queries in LAMMPS ({kim_query}) :h5 + +The {kim_query} command performs a web query to retrieve the predictions +of the IM set by {kim_init} for material properties archived in +"OpenKIM"_https://openkim.org. The {kim_query} command must be preceded +by a {kim_init} command. The result of the query is stored in a +"string style variable"_variable.html, the name of which is given as the first +argument of the {kim_query command}. (For the case of multiple +return values, the optional {split} keyword can be used after the +variable name to separate the results into multiple variables; see +the "example"_#split_example below.) +The second required argument {query_function} is the name of the +query function to be called (e.g. {get_lattice_constant_cubic}). +All following "arguments"_Commands_parse.html are parameters handed over to +the web query in the format {keyword=value}, where {value} is always +an array of one or more comma-separated items in brackets. +The list of supported keywords and the type and format of their values +depend on the query function used. The current list of query functions +is available on the OpenKIM webpage at +"https://openkim.org/doc/usage/kim-query"_https://openkim.org/doc/usage/kim-query. + +NOTE: All query functions require the {model} keyword, which identifies +the IM whose predictions are being queried. This keyword is automatically +generated by {kim_query} based on the IM set in {kim_init} and must not +be specified as an argument to {kim_query}. + +NOTE: Each {query_function} is associated with a default method (implemented +as a "KIM Test"_https://openkim.org/doc/evaluation/kim-tests/) +used to compute this property. In cases where there are multiple +methods in OpenKIM for computing a property, a {method} keyword can +be provided to select the method of choice. See the +"query documentation"_https://openkim.org/doc/repository/kim-query +to see which methods are available for a given {query function}. + +{kim_query} Usage Examples and Further Clarifications: :h6 + +The data obtained by {kim_query} commands can be used as part of the setup +or analysis phases of LAMMPS simulations. Some examples are given below. + +[Define an equilibrium fcc crystal] + +kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal +boundary p p p +kim_query a0 get_lattice_constant_cubic crystal=\["fcc"\] species=\["Al"\] units=\["angstrom"\] +lattice fcc $\{a0\} +... :pre + +The {kim_query} command retrieves from "OpenKIM"_https://openkim.org +the equilibrium lattice constant predicted by the Ercolessi and Adams (1994) +potential for the fcc structure and places it in +variable {a0}. This variable is then used on the next line to set up the +crystal. By using {kim_query}, the user is saved the trouble and possible +error of tracking this value down, or of having to perform an energy +minimization to find the equilibrium lattice constant. + +Note that in {unit_conversion_mode} the results obtained from a +{kim_query} would need to be converted to the appropriate units system. +For example, in the above script, the lattice command would need to be +changed to: "lattice fcc $\{a0\}*$\{_u_distance\}". + +:link(split_example) +[Define an equilibrium hcp crystal] + +kim_init EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 metal +boundary p p p +kim_query latconst split get_lattice_constant_hexagonal crystal=\["hcp"\] species=\["Zr"\] units=\["angstrom"\] +variable a0 equal latconst_1 +variable c0 equal latconst_2 +variable c_to_a equal $\{c0\}/$\{a0\} +lattice custom $\{a0\} a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 $\{c_to_a\} & + basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75 +... :pre + +In this case the {kim_query} returns two arguments (since the hexagonal +close packed (hcp) structure has two independent lattice constants). +The default behavior of {kim_query} returns the result as a string +with the values separated by commas. The optional keyword {split} +separates the result values into individual variables of the form +{prefix_I}, where {prefix} is set to the the {kim_query} {variable} argument +and {I} ranges from 1 to the number of returned values. The number and order of +the returned values is determined by the type of query performed. + +[Define a crystal at finite temperature accounting for thermal expansion] + +kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal +boundary p p p +kim_query a0 get_lattice_constant_cubic crystal=\["fcc"\] species=\["Al"\] units=\["angstrom"\] +kim_query alpha get_linear_thermal_expansion_coefficient_cubic crystal=\["fcc"\] species=\["Al"\] units=\["1/K"\] temperature=\[293.15\] temperature_units=\["K"\] +variable DeltaT equal 300 +lattice fcc $\{a0\}*$\{alpha\}*$\{DeltaT\} +... :pre + +As in the previous example, the equilibrium lattice constant is obtained +for the Ercolessi and Adams (1994) potential. However, in this case the +crystal is scaled to the appropriate lattice constant at room temperature +(293.15 K) by using the linear thermal expansion constant predicted by the +potential. + +NOTE: When passing numerical values as arguments (as in the case +of the temperature in the above example) it is also possible to pass a +tolerance indicating how close to the value is considered a match. +If no tolerance is passed a default value is used. If multiple results +are returned (indicating that the tolerance is too large), {kim_query} +will return an error. See the +"query documentation"_https://openkim.org/doc/repository/kim-query +to see which numerical arguments and tolerances are available for a +given {query function}. + +[Compute defect formation energy] + +kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal +... +... Build fcc crystal containing some defect and compute the total energy +... which is stored in the variable {Etot} +... +kim_query Ec get_cohesive_energy_cubic crystal=\["fcc"\] species=\["Al"\] units=\["eV"\] +variable Eform equal $\{Etot\} - count(all)*$\{Ec\} +... :pre + +The defect formation energy {Eform} is computed by subtracting from {Etot} the +ideal fcc cohesive energy of the atoms in the system obtained from +"OpenKIM"_https://openkim.org for the Ercolessi and Adams (1994) potential. + +NOTE: {kim_query} commands return results archived in +"OpenKIM"_https://openkim.org. These results are obtained +using programs for computing material properties +(KIM Tests and KIM Test Drivers) that were contributed to OpenKIM. +In order to give credit to Test developers, the number of times results +from these programs are queried is tracked. No other information about +the nature of the query or its source is recorded. + + +Citation of OpenKIM IMs :h4 + +When publishing results obtained using OpenKIM IMs researchers are requested +to cite the OpenKIM project "(Tadmor)"_#kim-mainpaper, KIM API +"(Elliott)"_#kim-api, and the specific IM codes used in the simulations, +in addition to the relevant scientific references for the IM. +The citation format for an IM is displayed on its page on +"OpenKIM"_https://openkim.org along with the corresponding BibTex file, +and is automatically added to the LAMMPS {log.cite} file. + +Citing the IM software (KIM infrastructure and specific PM or SM codes) +used in the simulation gives credit to the researchers who developed them +and enables open source efforts like OpenKIM to function. + + +[Restrictions:] + +The set of {kim_commands} is part of the KIM package. It is only enabled if +LAMMPS is built with that package. A requirement for the KIM package, +is the KIM API library that must be downloaded from the +"OpenKIM website"_https://openkim.org/kim-api/ and installed before +LAMMPS is compiled. When installing LAMMPS from binary, the kim-api package +is a dependency that is automatically downloaded and installed. See the KIM +section of the "Packages details"_Packages_details.html for details. + +Furthermore, when using {kim_commands} to run KIM SMs, any packages required +by the native potential being used or other commands or fixes that it invokes +must be installed. + +[Related commands:] + +"pair_style kim"_pair_kim.html + +:line + +:link(kim-mainpaper) +[(Tadmor)] Tadmor, Elliott, Sethna, Miller and Becker, JOM, 63, 17 (2011). +doi: "https://doi.org/10.1007/s11837-011-0102-6"_https://doi.org/10.1007/s11837-011-0102-6 + +:link(kim-api) +[(Elliott)] Elliott, Tadmor and Bernstein, "https://openkim.org/kim-api"_https://openkim.org/kim-api (2011) +doi: "https://doi.org/10.25950/FF8F563A"_https://doi.org/10.25950/FF8F563A diff --git a/doc/src/kim_query.txt b/doc/src/kim_query.txt deleted file mode 100644 index c581de0ebb..0000000000 --- a/doc/src/kim_query.txt +++ /dev/null @@ -1,46 +0,0 @@ -"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c - -:link(lws,http://lammps.sandia.gov) -:link(ld,Manual.html) -:link(lc,Commands_all.html) - -:line - -kim_query command :h3 - -[Syntax:] - -kim_query variable query_function web_query_flags :pre - -variable = name of a (string style) variable where the result of the query is stored -query_function = name of the OpenKIM web API query function to be used -web_query_flags = a series of keyword=value pairs that represent the web query; supported keywords depend on query function :ul - -[Examples:] - -kim_query latconst get_test_result test=TE_156715955670 model=MO_800509458712 & - prop=structure-cubic-crystal-npt species=\["Al"\] keys=\["a"\] units=\["angstrom"\] :pre - -[Description:] - -The kim_query command allows to retrieve properties from the OpenKIM -through a web query. The result is stored in a string style -"variable"_variable.html, the name of which must be given as the first -argument of the kim_query command. The second required argument is the -name of the actual query function (e.g. {get_test_result}). All following -arguments are parameters handed over to the web query in the format -{keyword=value}. The list of supported keywords and the type of how -the value has to be encoded depends on the query function used. This -mirrors the functionality available on the OpenKIM webpage at -"https://query.openkim.org"_https://query.openkim.org/ - -[Restrictions:] - -This command is part of the KIM package. It is only enabled if -LAMMPS was built with that package. Furthermore, its correct -functioning depends on compiling LAMMPS with libcurl support. -See the "Build package"_Build_package.html doc page for more info. - -[Related commands:] - -"pair_style kim"_pair_kim.html, "variable"_variable.html diff --git a/doc/src/kspace_modify.txt b/doc/src/kspace_modify.txt index 65b2174334..c5a2ce1b69 100644 --- a/doc/src/kspace_modify.txt +++ b/doc/src/kspace_modify.txt @@ -392,7 +392,8 @@ boundaries can be set using "boundary"_boundary.html (the slab approximation in not needed). The {slab} keyword is not currently supported by Ewald or PPPM when using a triclinic simulation cell. The slab correction has also been extended to point dipole interactions -"(Klapp)"_#Klapp in "kspace_style"_kspace_style.html {ewald/disp}. +"(Klapp)"_#Klapp in "kspace_style"_kspace_style.html {ewald/disp}, +{ewald/dipole}, and {pppm/dipole}. NOTE: If you wish to apply an electric field in the Z-direction, in conjunction with the {slab} keyword, you should do it by adding diff --git a/doc/src/kspace_style.txt b/doc/src/kspace_style.txt index e1f799a6c9..98ec1e64e6 100644 --- a/doc/src/kspace_style.txt +++ b/doc/src/kspace_style.txt @@ -20,6 +20,10 @@ style = {none} or {ewald} or {ewald/disp} or {ewald/omp} or {pppm} or {pppm/cg} accuracy = desired relative error in forces {ewald/omp} value = accuracy accuracy = desired relative error in forces + {ewald/dipole} value = accuracy + accuracy = desired relative error in forces + {ewald/dipole/spin} value = accuracy + accuracy = desired relative error in forces {pppm} value = accuracy accuracy = desired relative error in forces {pppm/cg} values = accuracy (smallq) @@ -47,6 +51,10 @@ style = {none} or {ewald} or {ewald/disp} or {ewald/omp} or {pppm} or {pppm/cg} accuracy = desired relative error in forces {pppm/stagger} value = accuracy accuracy = desired relative error in forces + {pppm/dipole} value = accuracy + accuracy = desired relative error in forces + {pppm/dipole/spin} value = accuracy + accuracy = desired relative error in forces {msm} value = accuracy accuracy = desired relative error in forces {msm/cg} value = accuracy (smallq) @@ -105,9 +113,15 @@ The {ewald/disp} style adds a long-range dispersion sum option for but in a more efficient manner than the {ewald} style. The 1/r^6 capability means that Lennard-Jones or Buckingham potentials can be used without a cutoff, i.e. they become full long-range potentials. -The {ewald/disp} style can also be used with point-dipoles -"(Toukmaji)"_#Toukmaji and is currently the only kspace solver in -LAMMPS with this capability. +The {ewald/disp} style can also be used with point-dipoles, see +"(Toukmaji)"_#Toukmaji. + +The {ewald/dipole} style adds long-range standard Ewald summations +for dipole-dipole interactions, see "(Toukmaji)"_#Toukmaji. + +The {ewald/dipole/spin} style adds long-range standard Ewald +summations for magnetic dipole-dipole interactions between +magnetic spins. :line @@ -128,6 +142,12 @@ The optional {smallq} argument defines the cutoff for the absolute charge value which determines whether a particle is considered charged or not. Its default value is 1.0e-5. +The {pppm/dipole} style invokes a particle-particle particle-mesh solver +for dipole-dipole interactions, following the method of "(Cerda)"_#Cerda2008. + +The {pppm/dipole/spin} style invokes a particle-particle particle-mesh solver +for magnetic dipole-dipole interactions between magnetic spins. + The {pppm/tip4p} style is identical to the {pppm} style except that it adds a charge at the massless 4th site in each TIP4P water molecule. It should be used with "pair styles"_pair_style.html with a @@ -317,7 +337,10 @@ using ideas from chapter 3 of "(Hardy)"_#Hardy2006, with equation 3.197 of particular note. When using {msm} with non-periodic boundary conditions, it is expected that the error estimation will be too pessimistic. RMS force errors for dipoles when using {ewald/disp} -are estimated using equations 33 and 46 of "(Wang)"_#Wang. +or {ewald/dipole} are estimated using equations 33 and 46 of +"(Wang)"_#Wang. The RMS force errors for {pppm/dipole} are estimated +using the equations in "(Cerda)"_#Cerda2008. + See the "kspace_modify"_kspace_modify.html command for additional options of the K-space solvers that can be set, including a {force} @@ -464,6 +487,9 @@ Illinois at Urbana-Champaign, (2006). :link(Sutmann2013) [(Sutmann)] Sutmann, Arnold, Fahrenberger, et. al., Physical review / E 88(6), 063308 (2013) +:link(Cerda2008) +[(Cerda)] Cerda, Ballenegger, Lenz, Holm, J Chem Phys 129, 234104 (2008) + :link(Who2012) [(Who)] Who, Author2, Author3, J of Long Range Solvers, 35, 164-177 (2012). diff --git a/doc/src/lammps.book b/doc/src/lammps.book index 2738c9b051..3c856bde19 100644 --- a/doc/src/lammps.book +++ b/doc/src/lammps.book @@ -42,6 +42,7 @@ Commands_compute.html Commands_pair.html Commands_bond.html Commands_kspace.html +Commands_removed.html Packages.html Packages_standard.html Packages_user.html @@ -167,7 +168,7 @@ if.html include.html info.html jump.html -kim_query.html +kim_commands.html label.html lattice.html log.html @@ -455,6 +456,7 @@ compute_global_atom.html compute_group_group.html compute_gyration.html compute_gyration_chunk.html +compute_gyration_shape.html compute_heat_flux.html compute_hexorder_atom.html compute_improper.html @@ -468,6 +470,7 @@ compute_ke_rigid.html compute_meso_e_atom.html compute_meso_rho_atom.html compute_meso_t_atom.html +compute_momentum.html compute_msd.html compute_msd_chunk.html compute_msd_nongauss.html @@ -566,6 +569,7 @@ pair_charmm.html pair_class2.html pair_colloid.html pair_comb.html +pair_cosine_squared.html pair_coul.html pair_coul_diel.html pair_coul_shield.html @@ -647,6 +651,7 @@ pair_sph_lj.html pair_sph_rhosum.html pair_sph_taitwater.html pair_sph_taitwater_morris.html +pair_spin_dipole.html pair_spin_dmi.html pair_spin_exchange.html pair_spin_magelec.html diff --git a/doc/src/min_style.txt b/doc/src/min_style.txt index 3a6eec25dc..acd5b1a8e7 100644 --- a/doc/src/min_style.txt +++ b/doc/src/min_style.txt @@ -11,7 +11,7 @@ min_style command :h3 min_style style :pre -style = {cg} or {hftn} or {sd} or {quickmin} or {fire} or {spin} or {adaptglok} :ul +style = {cg} or {cg/kk} or {hftn} or {sd} or {quickmin} or {fire} or {spin} :ul [Examples:] @@ -78,9 +78,34 @@ defined via the "timestep"_timestep.html command. Often they will converge more quickly if you use a timestep about 10x larger than you would normally use for dynamics simulations. -NOTE: The {quickmin}, {fire}, {adaptglok}, and {hftn} styles do not yet support the -use of the "fix box/relax"_fix_box_relax.html command or minimizations -involving the electron radius in "eFF"_pair_eff.html models. +NOTE: The {quickmin}, {fire}, {hftn}, and {cg/kk} styles do not yet +support the use of the "fix box/relax"_fix_box_relax.html command or +minimizations involving the electron radius in "eFF"_pair_eff.html +models. + +:line + +Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are +functionally the same as the corresponding style without the suffix. +They have been optimized to run faster, depending on your available +hardware, as discussed on the "Speed packages"_Speed_packages.html doc +page. The accelerated styles take the same arguments and should +produce the same results, except for round-off and precision issues. + +These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, +USER-OMP and OPT packages, respectively. They are only enabled if +LAMMPS was built with those packages. See the "Build +package"_Build_package.html doc page for more info. + +You can specify the accelerated styles explicitly in your input script +by including their suffix, or you can use the "-suffix command-line +switch"_Run_options.html when you invoke LAMMPS, or you can use the +"suffix"_suffix.html command in your input script. + +See the "Speed packages"_Speed_packages.html doc page for more +instructions on how to use the accelerated styles effectively. + +:line [Restrictions:] none diff --git a/doc/src/minimize.txt b/doc/src/minimize.txt index 6f7a3cfd2c..ad3dad75c6 100644 --- a/doc/src/minimize.txt +++ b/doc/src/minimize.txt @@ -7,6 +7,7 @@ :line minimize command :h3 +minimize/kk command :h3 [Syntax:] @@ -256,6 +257,28 @@ info in the Restrictions section below. :line +Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are +functionally the same as the corresponding style without the suffix. +They have been optimized to run faster, depending on your available +hardware, as discussed on the "Speed packages"_Speed_packages.html doc +page. The accelerated styles take the same arguments and should +produce the same results, except for round-off and precision issues. + +These accelerated styles are part of the GPU, USER-INTEL, KOKKOS, +USER-OMP and OPT packages, respectively. They are only enabled if +LAMMPS was built with those packages. See the "Build +package"_Build_package.html doc page for more info. + +You can specify the accelerated styles explicitly in your input script +by including their suffix, or you can use the "-suffix command-line +switch"_Run_options.html when you invoke LAMMPS, or you can use the +"suffix"_suffix.html command in your input script. + +See the "Speed packages"_Speed_packages.html doc page for more +instructions on how to use the accelerated styles effectively. + +:line + [Restrictions:] Features that are not yet implemented are listed here, in case someone diff --git a/doc/src/package.txt b/doc/src/package.txt index 9e32afae0a..edd409a842 100644 --- a/doc/src/package.txt +++ b/doc/src/package.txt @@ -64,13 +64,16 @@ args = arguments specific to the style :l {no_affinity} values = none {kokkos} args = keyword value ... zero or more keyword/value pairs may be appended - keywords = {neigh} or {neigh/qeq} or {newton} or {binsize} or {comm} or {comm/exchange} or {comm/forward} or {comm/reverse} or {gpu/direct} + keywords = {neigh} or {neigh/qeq} or {neigh/thread} or {newton} or {binsize} or {comm} or {comm/exchange} or {comm/forward} or {comm/reverse} or {cuda/aware} {neigh} value = {full} or {half} full = full neighbor list half = half neighbor list built in thread-safe manner {neigh/qeq} value = {full} or {half} full = full neighbor list half = half neighbor list built in thread-safe manner + {neigh/thread} value = {off} or {on} + off = thread only over atoms + on = thread over both atoms and neighbors {newton} = {off} or {on} off = set Newton pairwise and bonded flags off on = set Newton pairwise and bonded flags on @@ -84,9 +87,9 @@ args = arguments specific to the style :l no = perform communication pack/unpack in non-KOKKOS mode host = perform pack/unpack on host (e.g. with OpenMP threading) device = perform pack/unpack on device (e.g. on GPU) - {gpu/direct} = {off} or {on} - off = do not use GPU-direct - on = use GPU-direct (default) + {cuda/aware} = {off} or {on} + off = do not use CUDA-aware MPI + on = use CUDA-aware MPI (default) {omp} args = Nthreads keyword value ... Nthread = # of OpenMP threads to associate with each MPI process zero or more keyword/value pairs may be appended @@ -173,12 +176,10 @@ computation will be built. If {neigh} is {yes}, which is the default, neighbor list building is performed on the GPU. If {neigh} is {no}, neighbor list building is performed on the CPU. GPU neighbor list building currently cannot be used with a triclinic box. GPU neighbor -list calculation currently cannot be used with -"hybrid"_pair_hybrid.html pair styles. GPU neighbor lists are not -compatible with commands that are not GPU-enabled. When a non-GPU -enabled command requires a neighbor list, it will also be built on the -CPU. In these cases, it will typically be more efficient to only use -CPU neighbor list builds. +lists are not compatible with commands that are not GPU-enabled. When +a non-GPU enabled command requires a neighbor list, it will also be +built on the CPU. In these cases, it will typically be more efficient +to only use CPU neighbor list builds. The {newton} keyword sets the Newton flags for pairwise (not bonded) interactions to {off} or {on}, the same as the "newton"_newton.html @@ -442,7 +443,19 @@ running on CPUs, a {half} neighbor list is the default because it are often faster, just as it is for non-accelerated pair styles. Similarly, the {neigh/qeq} keyword determines how neighbor lists are built for "fix qeq/reax/kk"_fix_qeq_reax.html. If not explicitly set, the value of -{neigh/qeq} will match {neigh}. +{neigh/qeq} will match {neigh}. + +If the {neigh/thread} keyword is set to {off}, then the KOKKOS package +threads only over atoms. However, for small systems, this may not expose +enough parallelism to keep a GPU busy. When this keyword is set to {on}, +the KOKKOS package threads over both atoms and neighbors of atoms. When +using {neigh/thread} {on}, a full neighbor list must also be used. Using +{neigh/thread} {on} may be slower for large systems, so this this option +is turned on by default only when there are 16K atoms or less owned by +an MPI rank and when using a full neighbor list. Not all KOKKOS-enabled +potentials support this keyword yet, and only thread over atoms. Many +simple pair-wise potentials such as Lennard-Jones do support threading +over both atoms and neighbors. The {newton} keyword sets the Newton flags for pairwise and bonded interactions to {off} or {on}, the same as the "newton"_newton.html @@ -475,10 +488,10 @@ are rebuilt. The data is only for atoms that migrate to new processors. "Forward" communication happens every timestep. "Reverse" communication happens every timestep if the {newton} option is on. The data is for atom coordinates and any other atom properties that needs to be updated -for ghost atoms owned by each processor. +for ghost atoms owned by each processor. The {comm} keyword is simply a short-cut to set the same value for both -the {comm/exchange} and {comm/forward} and {comm/reverse} keywords. +the {comm/exchange} and {comm/forward} and {comm/reverse} keywords. The value options for all 3 keywords are {no} or {host} or {device}. A value of {no} means to use the standard non-KOKKOS method of @@ -486,39 +499,42 @@ packing/unpacking data for the communication. A value of {host} means to use the host, typically a multi-core CPU, and perform the packing/unpacking in parallel with threads. A value of {device} means to use the device, typically a GPU, to perform the packing/unpacking -operation. +operation. The optimal choice for these keywords depends on the input script and the hardware used. The {no} value is useful for verifying that the Kokkos-based {host} and {device} values are working correctly. It is the -default when running on CPUs since it is usually the fastest. +default when running on CPUs since it is usually the fastest. When running on CPUs or Xeon Phi, the {host} and {device} values work identically. When using GPUs, the {device} value is the default since it will typically be optimal if all of your styles used in your input script are supported by the KOKKOS package. In this case data can stay on the GPU for many timesteps without being moved between the host and -GPU, if you use the {device} value. This requires that your MPI is able -to access GPU memory directly. Currently that is true for OpenMPI 1.8 -(or later versions), Mvapich2 1.9 (or later), and CrayMPI. If your -script uses styles (e.g. fixes) which are not yet supported by the -KOKKOS package, then data has to be move between the host and device -anyway, so it is typically faster to let the host handle communication, -by using the {host} value. Using {host} instead of {no} will enable use -of multiple threads to pack/unpack communicated data. +GPU, if you use the {device} value. If your script uses styles (e.g. +fixes) which are not yet supported by the KOKKOS package, then data has +to be move between the host and device anyway, so it is typically faster +to let the host handle communication, by using the {host} value. Using +{host} instead of {no} will enable use of multiple threads to +pack/unpack communicated data. When running small systems on a GPU, +performing the exchange pack/unpack on the host CPU can give speedup +since it reduces the number of CUDA kernel launches. -The {gpu/direct} keyword chooses whether GPU-direct will be used. When +The {cuda/aware} keyword chooses whether CUDA-aware MPI will be used. When this keyword is set to {on}, buffers in GPU memory are passed directly through MPI send/receive calls. This reduces overhead of first copying -the data to the host CPU. However GPU-direct is not supported on all +the data to the host CPU. However CUDA-aware MPI is not supported on all systems, which can lead to segmentation faults and would require using a -value of {off}. If LAMMPS can safely detect that GPU-direct is not +value of {off}. If LAMMPS can safely detect that CUDA-aware MPI is not available (currently only possible with OpenMPI v2.0.0 or later), then -the {gpu/direct} keyword is automatically set to {off} by default. When -the {gpu/direct} keyword is set to {off} while any of the {comm} +the {cuda/aware} keyword is automatically set to {off} by default. When +the {cuda/aware} keyword is set to {off} while any of the {comm} keywords are set to {device}, the value for these {comm} keywords will be automatically changed to {host}. This setting has no effect if not -running on GPUs. +running on GPUs. CUDA-aware MPI is available for OpenMPI 1.8 (or later +versions), Mvapich2 1.9 (or later) when the "MV2_USE_CUDA" environment +variable is set to "1", CrayMPI, and IBM Spectrum MPI when the "-gpu" +flag is used. :line @@ -627,14 +643,15 @@ switch"_Run_options.html. For the KOKKOS package, the option defaults for GPUs are neigh = full, neigh/qeq = full, newton = off, binsize for GPUs = 2x LAMMPS default -value, comm = device, gpu/direct = on. When LAMMPS can safely detect -that GPU-direct is not available, the default value of gpu/direct +value, comm = device, cuda/aware = on. When LAMMPS can safely detect +that CUDA-aware MPI is not available, the default value of cuda/aware becomes "off". For CPUs or Xeon Phis, the option defaults are neigh = -half, neigh/qeq = half, newton = on, binsize = 0.0, and comm = no. These -settings are made automatically by the required "-k on" "command-line -switch"_Run_options.html. You can change them by using the package -kokkos command in your input script or via the "-pk kokkos command-line -switch"_Run_options.html. +half, neigh/qeq = half, newton = on, binsize = 0.0, and comm = no. The +option neigh/thread = on when there are 16K atoms or less on an MPI +rank, otherwise it is "off". These settings are made automatically by +the required "-k on" "command-line switch"_Run_options.html. You can +change them by using the package kokkos command in your input script or +via the "-pk kokkos command-line switch"_Run_options.html. For the OMP package, the default is Nthreads = 0 and the option defaults are neigh = yes. These settings are made automatically if diff --git a/doc/src/pair_adp.txt b/doc/src/pair_adp.txt index fc888ffbff..de6717a6c3 100644 --- a/doc/src/pair_adp.txt +++ b/doc/src/pair_adp.txt @@ -42,16 +42,17 @@ the ADP potential files themselves. Likewise, the ADP potential files list atomic masses; thus you do not need to use the "mass"_mass.html command to specify them. -The NIST WWW site distributes and documents ADP potentials: +[ADP potentials are available from:] -http://www.ctcms.nist.gov/potentials :pre +The NIST WWW site at http://www.ctcms.nist.gov/potentials. +Note that ADP potentials obtained from NIST must be converted +into the extended DYNAMO {setfl} format discussed below. +:l -Note that these must be converted into the extended DYNAMO {setfl} -format discussed below. - -The NIST site is maintained by Chandler Becker (cbecker at nist.gov) -who is good resource for info on interatomic potentials and file -formats. +The OpenKIM Project at https://openkim.org/browse/models/by-type provides +ADP potentials that can be used directly in LAMMPS with the "kim_commands +interface"_kim_commands.html. +:l :line diff --git a/doc/src/pair_class2.txt b/doc/src/pair_class2.txt index 8d4aa48602..9e25560071 100644 --- a/doc/src/pair_class2.txt +++ b/doc/src/pair_class2.txt @@ -155,9 +155,12 @@ All of the lj/class2 pair styles write their information to "binary restart files"_restart.html, so pair_style and pair_coeff commands do not need to be specified in an input script that reads a restart file. -All of the lj/class2 pair styles can only be used via the {pair} -keyword of the "run_style respa"_run_style.html command. They do not -support the {inner}, {middle}, {outer} keywords. +Only the {lj/class2} and {lj/class2/coul/long} pair styles support the use of the +{inner}, {middle}, and {outer} keywords of the "run_style +respa"_run_style.html command, meaning the pairwise forces can be +partitioned by distance at different levels of the rRESPA hierarchy. +The other styles only support the {pair} keyword of run_style respa. +See the "run_style"_run_style.html command for details. [Restrictions:] diff --git a/doc/src/pair_cosine_squared.txt b/doc/src/pair_cosine_squared.txt new file mode 100644 index 0000000000..f60e33f70d --- /dev/null +++ b/doc/src/pair_cosine_squared.txt @@ -0,0 +1,108 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Commands_all.html) + +:line + +pair_style cosine/squared command :h3 + +[Syntax:] + +pair_style cosine/squared cutoff :pre + +cutoff = global cutoff for cosine-squared interactions (distance units) :ul + +pair_coeff i j eps sigma +pair_coeff i j eps sigma cutoff +pair_coeff i j eps sigma wca +pair_coeff i j eps sigma cutoff wca :pre + +i,j = a particle type +eps = interaction strength, i.e. the depth of the potential minimum (energy units) +sigma = distance of the potential minimum from 0 +cutoff = the cutoff distance for this pair type, if different from global (distance units) +wca = if specified a Weeks-Chandler-Andersen potential (with eps strength and minimum at sigma) is added, otherwise not :ul + +[Examples:] + +pair_style cosine/squared 3.0 +pair_coeff * * 1.0 1.3 +pair_coeff 1 3 1.0 1.3 2.0 +pair_coeff 1 3 1.0 1.3 wca +pair_coeff 1 3 1.0 1.3 2.0 wca :pre + +[Description:] + +Style {cosine/squared} computes a potential of the form + +:c,image(Eqs/pair_cosine_squared.jpg) + +between two point particles, where (sigma, -epsilon) is the location of +the (rightmost) minimum of the potential, as explained in the syntax +section above. + +This potential was first used in (Cooke)_#CKD for a coarse-grained lipid +membrane model. It is generally very useful as a non-specific +interaction potential because it is fully adjustable in depth and width +while joining the minimum at (sigma, -epsilon) and zero at (cutoff, 0) +smoothly, requiring no shifting and causing no related artifacts, tail +energy calculations etc. This evidently requires {cutoff} to be larger +than {sigma}. + +If the {wca} option is used then a Weeks-Chandler-Andersen potential +(Weeks)_#WCA is added to the above specified cosine-squared potential, +specifically the following: + +:c,image(Eqs/pair_cosine_squared_wca.jpg) + +In this case, and this case only, the {sigma} parameter can be equal to +{cutoff} (sigma = cutoff) which will result in ONLY the WCA potential +being used (and print a warning), so the minimum will be attained at +(sigma, 0). This is a convenience feature that enables a purely +repulsive potential to be used without a need to define an additional +pair style and use the hybrid styles. + +The energy and force of this pair style for parameters epsilon = 1.0, +sigma = 1.0, cutoff = 2.5, with and without the WCA potential, are shown +in the graphs below: + +:c,image(JPG/pair_cosine_squared_graphs.jpg) + +:line + +[Mixing, shift, table, tail correction, restart, rRESPA info]: + +Mixing is not supported for this style. + +The {shift}, {table} and {tail} options are not relevant for this style. + +This pair style writes its information to "binary restart +files"_restart.html, so pair_style and pair_coeff commands do not need +to be specified in an input script that reads a restart file. + +These pair styles can only be used via the {pair} keyword of the +"run_style respa"_run_style.html command. They do not support the +{inner}, {middle}, {outer} keywords. + +:line + +[Restrictions:] + +The {cosine/squared} style is part of the "USER-MISC" package. It is only +enabled if LAMMPS is build with that package. See the "Build +package"_Build_package.html doc page for more info. + +[Related commands:] + +"pair_coeff"_pair_coeff.html, +"pair_style lj/cut"_pair_lj.html + +[Default:] none + +:link(CKD) +[(Cooke)] "Cooke, Kremer and Deserno, Phys. Rev. E, 72, 011506 (2005)" + +:link(WCA) +[(Weeks)] "Weeks, Chandler and Andersen, J. Chem. Phys., 54, 5237 (1971)" diff --git a/doc/src/pair_coul_shield.txt b/doc/src/pair_coul_shield.txt index df04e76de9..8152a1a12e 100644 --- a/doc/src/pair_coul_shield.txt +++ b/doc/src/pair_coul_shield.txt @@ -13,7 +13,7 @@ pair_style coul/shield command :h3 pair_style coul/shield cutoff tap_flag :pre cutoff = global cutoff (distance units) -tap_flag = 0/1 to turn off/on the taper function +tap_flag = 0/1 to turn off/on the taper function :ul [Examples:] diff --git a/doc/src/pair_e3b.txt b/doc/src/pair_e3b.txt index fe4349a57d..6d1f992ca1 100644 --- a/doc/src/pair_e3b.txt +++ b/doc/src/pair_e3b.txt @@ -99,7 +99,7 @@ This pair style does not support the "pair_modify"_pair_modify.html shift, table, and tail options. This pair style does not write its information to "binary restart -files"_restart.html, since it is stored in potential files. Thus, you +files"_restart.html. Thus, you need to re-specify the pair_style and pair_coeff commands in an input script that reads a restart file. diff --git a/doc/src/pair_hbond_dreiding.txt b/doc/src/pair_hbond_dreiding.txt index 9dd0bed87f..ec470f601f 100644 --- a/doc/src/pair_hbond_dreiding.txt +++ b/doc/src/pair_hbond_dreiding.txt @@ -46,7 +46,7 @@ Here, {r} is the radial distance between the donor (D) and acceptor (A) atoms and {theta} is the bond angle between the acceptor, the hydrogen (H) and the donor atoms: -:c,image(Eqs/dreiding_hbond.jpg) +:c,image(JPG/dreiding_hbond.jpg) These 3-body interactions can be defined for pairs of acceptor and donor atoms, based on atom types. For each donor/acceptor atom pair, diff --git a/doc/src/pair_ilp_graphene_hbn.txt b/doc/src/pair_ilp_graphene_hbn.txt index 4dd244c17f..6d922e20f9 100644 --- a/doc/src/pair_ilp_graphene_hbn.txt +++ b/doc/src/pair_ilp_graphene_hbn.txt @@ -13,17 +13,17 @@ pair_style ilp/graphene/hbn command :h3 pair_style \[hybrid/overlay ...\] ilp/graphene/hbn cutoff tap_flag :pre cutoff = global cutoff (distance units) -tap_flag = 0/1 to turn off/on the taper function +tap_flag = 0/1 to turn off/on the taper function :ul [Examples:] -pair_style hybrid/overlay ilp/graphene/hbn 16.0 1 -pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C :pre +pair_style hybrid/overlay ilp/graphene/hbn 16.0 1 +pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C :pre pair_style hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 -pair_coeff * * rebo CH.rebo NULL NULL C -pair_coeff * * tersoff BNC.tersoff B N NULL -pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C +pair_coeff * * rebo CH.rebo NULL NULL C +pair_coeff * * tersoff BNC.tersoff B N NULL +pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C pair_coeff 1 1 coul/shield 0.70 pair_coeff 1 2 coul/shield 0.695 pair_coeff 2 2 coul/shield 0.69 :pre @@ -85,6 +85,22 @@ be found in "(Ouyang)"_#Ouyang. This potential must be used in combination with hybrid/overlay. Other interactions can be set to zero using pair_style {none}. +This pair style tallies a breakdown of the total interlayer potential +energy into sub-categories, which can be accessed via the "compute +pair"_compute_pair.html command as a vector of values of length 2. +The 2 values correspond to the following sub-categories: + +{E_vdW} = vdW (attractive) energy +{E_Rep} = Repulsive energy :ol + +To print these quantities to the log file (with descriptive column +headings) the following commands could be included in an input script: + +compute 0 all pair ilp/graphene/hbn +variable Evdw equal c_0\[1\] +variable Erep equal c_0\[2\] +thermo_style custom step temp epair v_Erep v_Evdw :pre + :line [Mixing, shift, table, tail correction, restart, rRESPA info]: diff --git a/doc/src/pair_kim.txt b/doc/src/pair_kim.txt index a415ac606b..41593675ba 100644 --- a/doc/src/pair_kim.txt +++ b/doc/src/pair_kim.txt @@ -12,76 +12,72 @@ pair_style kim command :h3 pair_style kim model :pre -model = name of KIM model (potential) +model = name of a KIM model (the KIM ID for models archived in OpenKIM) [Examples:] -pair_style kim ex_model_Ar_P_LJ -pair_coeff * * Ar Ar :pre +pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005 +pair_coeff * * Si :pre [Description:] -This pair style is a wrapper on the "Knowledge Base for Interatomic +This pair style is a wrapper on the "Open Knowledgebase of Interatomic Models (OpenKIM)"_https://openkim.org repository of interatomic -potentials, so that they can be used by LAMMPS scripts. +potentials to enable their use in LAMMPS scripts. -Note that in LAMMPS lingo, a KIM model driver is a pair style -(e.g. EAM or Tersoff). A KIM model is a pair style for a particular -element or alloy and set of parameters, e.g. EAM for Cu with a -specific EAM potential file. +The preferred interface for using interatomic models archived in +OpenKIM is the "kim_commands interface"_kim_commands.html. That +interface supports both "KIM Portable Models" (PMs) that conform to the +KIM API Portable Model Interface (PMI) and can be used by any +simulation code that conforms to the KIM API/PMI, and +"KIM Simulator Models" that are natively implemented within a single +simulation code (like LAMMPS) and can only be used with it. +The {pair_style kim} command is limited to KIM PMs. It is +used by the "kim_commands interface"_kim_commands.html as needed. -See the current list of "KIM model -drivers"_https://openkim.org/browse/model-drivers/alphabetical. +NOTE: Since {pair_style kim} is called by {kim_interactions} as needed, +is not recommended to be directly used in input scripts. -See the current list of all "KIM -models"_https://openkim.org/browse/models/by-model-drivers - -To use this pair style, you must first download and install the KIM -API library from the "OpenKIM website"_https://openkim.org. The KIM -section of the "Packages details"_Packages_details.html doc page has -instructions on how to do this with a simple make command, when -building LAMMPS. - -See the examples/kim dir for an input script that uses a KIM model -(potential) for Lennard-Jones. - :line -The argument {model} is the name of the KIM model for a specific -potential as KIM defines it. In principle, LAMMPS can invoke any KIM -model. You should get an error or warning message from either LAMMPS -or KIM if there is an incompatibility. +The argument {model} is the name of the KIM PM. +For potentials archived in OpenKIM +this is the extended KIM ID (see "kim_commands"_kim_commands.html +for details). LAMMPS can invoke any KIM PM, however there can +be incompatibilities (for example due to unit matching issues). +In the event of an incompatibility, the code will terminate with +an error message. Check both the LAMMPS and KIM log files for details. -Only a single pair_coeff command is used with the {kim} style which -specifies the mapping of LAMMPS atom types to KIM elements. This is -done by specifying N additional arguments after the * * in the -pair_coeff command, where N is the number of LAMMPS atom types: +Only a single {pair_coeff} command is used with the {kim} style, which +specifies the mapping of LAMMPS atom types to the species supported by +the KIM PM. This is done by specifying {N} additional arguments +after the * * in the {pair_coeff} command, where {N} is the number of +LAMMPS atom types: N element names = mapping of KIM elements to atom types :ul -As an example, imagine the KIM model supports Si and C atoms. If your -LAMMPS simulation has 4 atom types and you want the 1st 3 to be Si, -and the 4th to be C, you would use the following pair_coeff command: +For example, consider a KIM PM that supports Si and C species. +If the LAMMPS simulation has four atom types, where the first three are Si, +and the fourth is C, the following {pair_coeff} command would be used: pair_coeff * * Si Si Si C :pre -The 1st 2 arguments must be * * so as to span all LAMMPS atom types. -The first three Si arguments map LAMMPS atom types 1,2,3 to Si as -defined within KIM. The final C argument maps LAMMPS atom type 4 to C -as defined within KIM. +The first two arguments must be * * so as to span all LAMMPS atom types. +The first three Si arguments map LAMMPS atom types 1, 2, and 3 to Si as +defined within KIM PM. The final C argument maps LAMMPS atom type 4 to C. :line In addition to the usual LAMMPS error messages, the KIM library itself may generate errors, which should be printed to the screen. In this -case it is also useful to check the kim.log file for additional error -information. The file kim.log should be generated in the same +case it is also useful to check the {kim.log} file for additional error +information. The file {kim.log} should be generated in the same directory where LAMMPS is running. To download, build, and install the KIM library on your system, see -the lib/kim/README file. Once you have done this and built LAMMPS +the {lib/kim/README} file. Once you have done this and built LAMMPS with the KIM package installed you can run the example input scripts -in examples/kim. +in {examples/kim}. :line @@ -103,15 +99,14 @@ This pair style can only be used via the {pair} keyword of the [Restrictions:] -This pair style is part of the KIM package. It is only enabled if -LAMMPS was built with that package. See the "Build -package"_Build_package.html doc page for more info. +This pair style is part of the KIM package. See details on +restrictions in "kim_commands"_kim_commands.html. This current version of pair_style kim is compatible with the kim-api package version 2.0.0 and higher. [Related commands:] -"pair_coeff"_pair_coeff.html +"pair_coeff"_pair_coeff.html, "kim_commands"_kim_commands.html [Default:] none diff --git a/doc/src/pair_kolmogorov_crespi_full.txt b/doc/src/pair_kolmogorov_crespi_full.txt index 9ad5bfea84..5a2623ed89 100644 --- a/doc/src/pair_kolmogorov_crespi_full.txt +++ b/doc/src/pair_kolmogorov_crespi_full.txt @@ -13,7 +13,7 @@ pair_style kolmogorov/crespi/full command :h3 pair_style hybrid/overlay kolmogorov/crespi/full cutoff tap_flag :pre cutoff = global cutoff (distance units) -tap_flag = 0/1 to turn off/on the taper function +tap_flag = 0/1 to turn off/on the taper function :ul [Examples:] @@ -74,6 +74,22 @@ comparison of these parameters can be found in "(Ouyang)"_#Ouyang1. This potential must be used in combination with hybrid/overlay. Other interactions can be set to zero using pair_style {none}. +This pair style tallies a breakdown of the total interlayer potential +energy into sub-categories, which can be accessed via the "compute +pair"_compute_pair.html command as a vector of values of length 2. +The 2 values correspond to the following sub-categories: + +{E_vdW} = vdW (attractive) energy +{E_Rep} = Repulsive energy :ol + +To print these quantities to the log file (with descriptive column +headings) the following commands could be included in an input script: + +compute 0 all pair kolmogorov/crespi/full +variable Evdw equal c_0\[1\] +variable Erep equal c_0\[2\] +thermo_style custom step temp epair v_Erep v_Evdw :pre + :line [Mixing, shift, table, tail correction, restart, rRESPA info]: diff --git a/doc/src/pair_meamc.txt b/doc/src/pair_meamc.txt index 80f69b1a46..7c42e9d2f2 100644 --- a/doc/src/pair_meamc.txt +++ b/doc/src/pair_meamc.txt @@ -147,7 +147,8 @@ asub = "A" parameter for MEAM (see e.g. "(Baskes)"_#Baskes) :pre The alpha, b0, b1, b2, b3, t0, t1, t2, t3 parameters correspond to the standard MEAM parameters in the literature "(Baskes)"_#Baskes (the b -parameters are the standard beta parameters). The rozero parameter is +parameters are the standard beta parameters). Note that only parameters +normalized to t0 = 1.0 are supported. The rozero parameter is an element-dependent density scaling that weights the reference background density (see e.g. equation 4.5 in "(Gullet)"_#Gullet) and is typically 1.0 for single-element systems. The ibar parameter diff --git a/doc/src/pair_modify.txt b/doc/src/pair_modify.txt index 4824a3d83e..c446aa29d0 100644 --- a/doc/src/pair_modify.txt +++ b/doc/src/pair_modify.txt @@ -13,7 +13,8 @@ pair_modify command :h3 pair_modify keyword values ... :pre one or more keyword/value pairs may be listed :ulb,l -keyword = {pair} or {shift} or {mix} or {table} or {table/disp} or {tabinner} or {tabinner/disp} or {tail} or {compute} :l +keyword = {pair} or {shift} or {mix} or {table} or {table/disp} or {tabinner} +or {tabinner/disp} or {tail} or {compute} or {nofdotr} :l {pair} values = sub-style N {special} which wt1 wt2 wt3 or sub-style N {compute/tally} flag sub-style = sub-style of "pair hybrid"_pair_hybrid.html @@ -33,7 +34,8 @@ keyword = {pair} or {shift} or {mix} or {table} or {table/disp} or {tabinner} or {tabinner/disp} value = cutoff cutoff = inner cutoff at which to begin table (distance units) {tail} value = {yes} or {no} - {compute} value = {yes} or {no} :pre + {compute} value = {yes} or {no} + {nofdotr} :pre :ule [Examples:] @@ -212,6 +214,10 @@ a pair style will not work, because the "kspace_style"_kspace_style.html command requires a Kspace-compatible pair style be defined. +The {nofdotr} keyword allows to disable an optimization that computes +the global stress tensor from the total forces and atom positions rather +than from summing forces between individual pairs of atoms. + :line The {special} keyword allows to override the 1-2, 1-3, and 1-4 diff --git a/doc/src/pair_oxdna.txt b/doc/src/pair_oxdna.txt index b63b5371cf..dfcd93c9a8 100644 --- a/doc/src/pair_oxdna.txt +++ b/doc/src/pair_oxdna.txt @@ -23,9 +23,11 @@ style1 = {hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxs style2 = {oxdna/excv} or {oxdna/stk} or {oxdna/hbond} or {oxdna/xstk} or {oxdna/coaxstk} args = list of arguments for these particular styles :ul - {oxdna/stk} args = seq T 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 + {oxdna/stk} args = seq T xi kappa 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 seq = seqav (for average sequence stacking strength) or seqdep (for sequence-dependent stacking strength) T = temperature (oxDNA units, 0.1 = 300 K) + xi = temperature-independent coefficient in stacking strength + kappa = coefficient of linear temperature dependence in stacking strength {oxdna/hbond} args = seq eps 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 seq = seqav (for average sequence base-pairing strength) or seqdep (for sequence-dependent base-pairing strength) eps = 1.077 (between base pairs A-T and C-G) or 0 (all other pairs) :pre @@ -34,7 +36,7 @@ args = list of arguments for these particular styles :ul pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk seqdep 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/stk seqdep 0.1 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 pair_coeff * * oxdna/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 1 4 oxdna/hbond seqdep 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 2 3 oxdna/hbond seqdep 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 @@ -62,7 +64,7 @@ NOTE: These pair styles have to be used together with the related oxDNA bond sty {oxdna/fene} for the connectivity of the phosphate backbone (see also documentation of "bond_style oxdna/fene"_bond_oxdna.html). Most of the coefficients in the above example have to be kept fixed and cannot be changed without reparameterizing the entire model. -Exceptions are the first and second coefficient after {oxdna/stk} (seq=seqdep and T=0.1 in the above example) +Exceptions are the first four coefficients after {oxdna/stk} (seq=seqdep, T=0.1, xi=1.3448 and kappa=2.6568 in the above example) and the first coefficient after {oxdna/hbond} (seq=seqdep in the above example). When using a Langevin thermostat, e.g. through "fix langevin"_fix_langevin.html or "fix nve/dotc/langevin"_fix_nve_dotc_langevin.html diff --git a/doc/src/pair_oxdna2.txt b/doc/src/pair_oxdna2.txt index f2963f7b17..3e462f384d 100644 --- a/doc/src/pair_oxdna2.txt +++ b/doc/src/pair_oxdna2.txt @@ -24,10 +24,12 @@ style1 = {hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/ style2 = {oxdna2/excv} or {oxdna2/stk} or {oxdna2/hbond} or {oxdna2/xstk} or {oxdna2/coaxstk} or {oxdna2/dh} args = list of arguments for these particular styles :ul - {oxdna2/stk} args = seq T 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 + {oxdna2/stk} args = seq T xi kappa 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 seq = seqav (for average sequence stacking strength) or seqdep (for sequence-dependent stacking strength) T = temperature (oxDNA units, 0.1 = 300 K) - {oxdna/hbond} args = seq eps 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 + xi = temperature-independent coefficient in stacking strength + kappa = coefficient of linear temperature dependence in stacking strength + {oxdna2/hbond} args = seq eps 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 seq = seqav (for average sequence base-pairing strength) or seqdep (for sequence-dependent base-pairing strength) eps = 1.0678 (between base pairs A-T and C-G) or 0 (all other pairs) {oxdna2/dh} args = T rhos qeff @@ -39,7 +41,7 @@ args = list of arguments for these particular styles :ul pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk seqdep 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 pair_coeff * * oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 @@ -68,8 +70,8 @@ NOTE: These pair styles have to be used together with the related oxDNA2 bond st {oxdna2/fene} for the connectivity of the phosphate backbone (see also documentation of "bond_style oxdna2/fene"_bond_oxdna.html). Most of the coefficients in the above example have to be kept fixed and cannot be changed without reparameterizing the entire model. -Exceptions are the first and the second coefficient after {oxdna2/stk} (seq=seqdep and T=0.1 in the above example), -the first coefficient after {oxdna/hbond} (seq=seqdep in the above example) and the three coefficients +Exceptions are the first four coefficients after {oxdna2/stk} (seq=seqdep, T=0.1, xi=1.3523 and kappa=2.6717 in the above example), +the first coefficient after {oxdna2/hbond} (seq=seqdep in the above example) and the three coefficients after {oxdna2/dh} (T=0.1, rhos=1.0, qeff=0.815 in the above example). When using a Langevin thermostat e.g. through "fix langevin"_fix_langevin.html or "fix nve/dotc/langevin"_fix_nve_dotc_langevin.html the temperature coefficients have to be matched to the one used in the fix. diff --git a/doc/src/pair_quip.txt b/doc/src/pair_quip.txt index 30f1d80450..e6b01b8853 100644 --- a/doc/src/pair_quip.txt +++ b/doc/src/pair_quip.txt @@ -92,10 +92,6 @@ pairs from the neighbor list. This needs to be very carefully tested, because it may remove pairs from the neighbor list that are still required. -Pair style {quip} cannot be used with pair style {hybrid}, only -with {hybrid/overlay} and only the {quip} sub-style is applied to -all atom types. - [Related commands:] "pair_coeff"_pair_coeff.html diff --git a/doc/src/pair_snap.txt b/doc/src/pair_snap.txt index a796cfdeba..1fba74a188 100644 --- a/doc/src/pair_snap.txt +++ b/doc/src/pair_snap.txt @@ -38,7 +38,7 @@ where {B_k^i} is the {k}-th bispectrum component of atom {i}, and {beta_k^alpha_i} is the corresponding linear coefficient that depends on {alpha_i}, the SNAP element of atom {i}. The number of bispectrum components used and their definitions -depend on the values of {twojmax} and {diagonalstyle} +depend on the value of {twojmax} defined in the SNAP parameter file described below. The bispectrum calculation is described in more detail in "compute sna/atom"_compute_sna_atom.html. @@ -125,14 +125,13 @@ This line is followed by {ncoeff} coefficients, one per line. The SNAP parameter file can contain blank and comment lines (start with #) anywhere. Each non-blank non-comment line must contain one keyword/value pair. The required keywords are {rcutfac} and -{twojmax}. Optional keywords are {rfac0}, {rmin0}, {diagonalstyle}, +{twojmax}. Optional keywords are {rfac0}, {rmin0}, {switchflag}, and {bzeroflag}. The default values for these keywords are {rfac0} = 0.99363 {rmin0} = 0.0 -{diagonalstyle} = 3 {switchflag} = 0 {bzeroflag} = 1 {quadraticflag} = 1 :ul @@ -144,6 +143,9 @@ If {quadraticflag} is set to 1, then the SNAP energy expression includes the qua The SNAP element file should contain {K}({K}+1)/2 additional coefficients for each element, the upper-triangular elements of alpha. +NOTE: The previously used {diagonalstyle} keyword was removed in 2019, +since all known SNAP potentials use the default value of 3. + :line [Mixing, shift, table, tail correction, restart, rRESPA info]: diff --git a/doc/src/pair_spin_dipole.txt b/doc/src/pair_spin_dipole.txt new file mode 100644 index 0000000000..0d6471e07f --- /dev/null +++ b/doc/src/pair_spin_dipole.txt @@ -0,0 +1,83 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Commands_all.html) + +:line + +pair_style spin/dipole/cut command :h3 +pair_style spin/dipole/long command :h3 + +[Syntax:] + +pair_style spin/dipole/cut cutoff +pair_style spin/dipole/long cutoff :pre + +cutoff = global cutoff for magnetic dipole energy and forces +(optional) (distance units) :ulb,l +:ule + +[Examples:] + +pair_style spin/dipole/cut 10.0 +pair_coeff * * 10.0 +pair_coeff 2 3 8.0 :pre + +pair_style spin/dipole/long 9.0 +pair_coeff * * 1.0 1.0 +pair_coeff 2 3 1.0 1.0 2.5 4.0 scale 0.5 +pair_coeff 2 3 1.0 1.0 2.5 4.0 :pre + +[Description:] + +Style {spin/dipole/cut} computes a short-range dipole-dipole +interaction between pairs of magnetic particles that each +have a magnetic spin. +The magnetic dipole-dipole interactions are computed by the +following formulas for the magnetic energy, magnetic precession +vector omega and mechanical force between particles I and J. + +:c,image(Eqs/pair_spin_dipole.jpg) + +where si and sj are the spin on two magnetic particles, +r is their separation distance, and the vector e = (Ri - Rj)/|Ri - Rj| +is the direction vector between the two particles. + +Style {spin/dipole/long} computes long-range magnetic dipole-dipole +interaction. +A "kspace_style"_kspace_style.html must be defined to +use this pair style. Currently, "kspace_style +ewald/dipole/spin"_kspace_style.html and "kspace_style +pppm/dipole/spin"_kspace_style.html support long-range magnetic +dipole-dipole interactions. + +:line + +The "pair_modify"_pair_modify.html table option is not relevant +for this pair style. + +This pair style does not support the "pair_modify"_pair_modify.html +tail option for adding long-range tail corrections to energy and +pressure. + +This pair style writes its information to "binary restart +files"_restart.html, so pair_style and pair_coeff commands do not need +to be specified in an input script that reads a restart file. + +[Restrictions:] + +The {spin/dipole/cut} and {spin/dipole/long} styles are part of +the SPIN package. They are only enabled if LAMMPS was built with that +package. See the "Build package"_Build_package.html doc page for more +info. + +Using dipole/spin pair styles with {electron} "units"_units.html is not +currently supported. + +[Related commands:] + +"pair_coeff"_pair_coeff.html, "kspace_style"_kspace_style.html +"fix nve/spin"_fix_nve_spin.html + +[Default:] none diff --git a/doc/src/pair_style.txt b/doc/src/pair_style.txt index e305bc705d..1b8e6d46ec 100644 --- a/doc/src/pair_style.txt +++ b/doc/src/pair_style.txt @@ -129,6 +129,7 @@ accelerated styles exist. "colloid"_pair_colloid.html - integrated colloidal potential "comb"_pair_comb.html - charge-optimized many-body (COMB) potential "comb3"_pair_comb.html - charge-optimized many-body (COMB3) potential +"cosine/squared"_pair_cosine_squared.html - Cooke-Kremer-Deserno membrane model potential "coul/cut"_pair_coul.html - cutoff Coulombic potential "coul/cut/soft"_pair_fep_soft.html - Coulombic potential with a soft core "coul/debye"_pair_coul.html - cutoff Coulombic potential with Debye screening @@ -284,6 +285,8 @@ accelerated styles exist. "sph/rhosum"_pair_sph_rhosum.html - "sph/taitwater"_pair_sph_taitwater.html - "sph/taitwater/morris"_pair_sph_taitwater_morris.html - +"spin/dipole/cut"_pair_spin_dipole.html - +"spin/dipole/long"_pair_spin_dipole.html - "spin/dmi"_pair_spin_dmi.html - "spin/exchange"_pair_spin_exchange.html - "spin/magelec"_pair_spin_magelec.html - diff --git a/doc/src/pairs.txt b/doc/src/pairs.txt index babdd2d1cc..f36a87dea3 100644 --- a/doc/src/pairs.txt +++ b/doc/src/pairs.txt @@ -24,6 +24,7 @@ Pair Styles :h1 pair_class2 pair_colloid pair_comb + pair_cosine_squared pair_coul pair_coul_diel pair_coul_shield @@ -105,6 +106,7 @@ Pair Styles :h1 pair_sph_rhosum pair_sph_taitwater pair_sph_taitwater_morris + pair_spin_dipole pair_spin_dmi pair_spin_exchange pair_spin_magelec diff --git a/doc/src/read_data.txt b/doc/src/read_data.txt index 62112ea886..5fb91ba797 100644 --- a/doc/src/read_data.txt +++ b/doc/src/read_data.txt @@ -565,6 +565,7 @@ molecular: atom-ID molecule-ID atom-type x y z peri: atom-ID atom-type volume density x y z smd: atom-ID atom-type molecule volume mass kernel-radius contact-radius x y z sphere: atom-ID atom-type diameter density x y z +spin: atom-ID atom-type sp x y z spx spy spz template: atom-ID molecule-ID template-index template-atom atom-type x y z tri: atom-ID molecule-ID atom-type triangleflag density x y z wavepacket: atom-ID atom-type charge spin eradius etag cs_re cs_im x y z @@ -595,6 +596,8 @@ mux,muy,muz = components of dipole moment of atom (dipole units) q = charge on atom (charge units) rho = density (need units) for SPH particles spin = electron spin (+1/-1), 0 = nuclei, 2 = fixed-core, 3 = pseudo-cores (i.e. ECP) +sp = norm of magnetic spin of atom (in number of Bohr magnetons) +spx,spy,spz = components of magnetic spin of atom (adim normalized vector) template-atom = which atom within a template molecule the atom is template-index = which molecule within the molecule template the atom is part of theta = internal temperature of a DPD particle diff --git a/doc/src/replicate.txt b/doc/src/replicate.txt index 79a481746e..50e6e4c6d2 100644 --- a/doc/src/replicate.txt +++ b/doc/src/replicate.txt @@ -14,7 +14,8 @@ replicate nx ny nz {keyword} :pre nx,ny,nz = replication factors in each dimension :ulb optional {keyword} = {bbox} :l - {bbox} = only check atoms in replicas that overlap with a processor's sub-domain :ule + {bbox} = only check atoms in replicas that overlap with a processor's sub-domain :pre +:ule [Examples:] @@ -45,11 +46,13 @@ file that crosses a periodic boundary should be between two atoms with image flags that differ by 1. This will allow the bond to be unwrapped appropriately. -The optional keyword {bbox} uses a bounding box to only check atoms -in replicas that overlap with a processor's sub-domain when assigning -atoms to processors, and thus can result in substantial speedups for -calculations using a large number of processors. It does require -temporarily using more memory. +The optional keyword {bbox} uses a bounding box to only check atoms in +replicas that overlap with a processor's sub-domain when assigning +atoms to processors. It typically results in a substantial speedup +when using the replicate command on a large number of processors. It +does require temporary use of more memory, specifically that each +processor can store all atoms in the entire system before it is +replicated. [Restrictions:] diff --git a/doc/src/temper.txt b/doc/src/temper.txt index edd578fbc9..6a61dfa6dd 100644 --- a/doc/src/temper.txt +++ b/doc/src/temper.txt @@ -110,7 +110,13 @@ the information from the log.lammps file. E.g. you could produce one dump file with snapshots at 300K (from all replicas), another with snapshots at 310K, etc. Note that these new dump files will not contain "continuous trajectories" for individual atoms, because two -successive snapshots (in time) may be from different replicas. +successive snapshots (in time) may be from different replicas. The +reorder_remd_traj python script can do the reordering for you +(and additionally also calculated configurational log-weights of +trajectory snapshots in the canonical ensemble). The script can be found +in the tools/replica directory while instructions on how to use it is +available in doc/Tools (in brief) and as a README file in tools/replica +(in detail). The last argument {index} in the temper command is optional and is used when restarting a tempering run from a set of restart files (one diff --git a/doc/src/variable.txt b/doc/src/variable.txt index e90e9bd04b..b545f6cee2 100644 --- a/doc/src/variable.txt +++ b/doc/src/variable.txt @@ -52,7 +52,7 @@ style = {delete} or {index} or {loop} or {world} or {universe} or {uloop} or {st sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), atan2(y,x), random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x) ramp(x,y), stagger(x,y), logfreq(x,y,z), logfreq2(x,y,z), - stride(x,y,z), stride2(x,y,z,a,b,c), + logfreq3(x,y,z), stride(x,y,z), stride2(x,y,z,a,b,c), vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z) group functions = count(group), mass(group), charge(group), xcm(group,dim), vcm(group,dim), fcm(group,dim), @@ -459,8 +459,8 @@ Math functions: sqrt(x), exp(x), ln(x), log(x), abs(x), \ sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), atan2(y,x), \ random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x), \ ramp(x,y), stagger(x,y), logfreq(x,y,z), logfreq2(x,y,z), \ - stride(x,y,z), stride2(x,y,z,a,b,c), vdisplace(x,y), \ - swiggle(x,y,z), cwiggle(x,y,z) + logfreq3(x,y,z), stride(x,y,z), stride2(x,y,z,a,b,c), \ + vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z) Group functions: count(ID), mass(ID), charge(ID), xcm(ID,dim), \ vcm(ID,dim), fcm(ID,dim), bound(ID,dir), \ gyration(ID), ke(ID), angmom(ID,dim), torque(ID,dim), \ @@ -670,6 +670,16 @@ sequence of output timesteps: 100,150,200,...950,1000,1500,2000,...9500,10000,15000,etc :pre +The logfreq3(x,y,z) function generates y points between x and z (inclusive), +that are separated by a multiplicative ratio: (z/x)^(1/(y-1)). Constraints +are: x,z > 0, y > 1, z-x >= y-1. For eg., if logfreq3(10,25,1000) is used in +a variable by the "fix print"_fix_print.html command, then the interval +between 10 and 1000 is divided into 24 parts with a multiplicative +separation of ~1.21, and it will generate the following sequence of output +timesteps: + +10, 13, 15, 18, 22, 27, 32,...384, 465, 563, 682, 826, 1000 :pre + The stride(x,y,z) function uses the current timestep to generate a new timestep. X,y >= 0 and z > 0 and x <= y are required. The generated timesteps increase in increments of z, from x to y, i.e. it generates @@ -865,7 +875,7 @@ The {is_active()} function allows to query for active settings which are grouped by categories. Currently supported categories and arguments are: -{package} (argument = {cuda} or {gpu} or {intel} or {kokkos} or {omp}) +{package} (argument = {gpu} or {intel} or {kokkos} or {omp}) {newton} (argument = {pair} or {bond} or {any}) {pair} (argument = {single} or {respa} or {manybody} or {tail} or {shift}) {comm_style} (argument = {brick} or {tiled}) @@ -894,7 +904,7 @@ kspace_style pppm :pre Example 2: use r-RESPA with inner/outer cutoff, if supported by pair style, otherwise fall back to using pair and reducing the outer time step -timestep $(2.0*(1.0+*is_active(pair,respa)) +timestep $(2.0*(1.0+2.0*is_active(pair,respa)) if $(is_active(pair,respa)) then "run_style respa 4 3 2 2 improper 1 inner 2 5.5 7.0 outer 3 kspace 4" else "run_style respa 3 3 2 improper 1 pair 2 kspace 3" :pre The {is_defined()} function allows to query categories like {compute}, diff --git a/doc/utils/sphinx-config/_themes/lammps_theme/static/css/theme.css b/doc/utils/sphinx-config/_themes/lammps_theme/static/css/theme.css index 58c5bec697..5e0d43b128 100644 --- a/doc/utils/sphinx-config/_themes/lammps_theme/static/css/theme.css +++ b/doc/utils/sphinx-config/_themes/lammps_theme/static/css/theme.css @@ -5092,4 +5092,17 @@ span[id*='MathJax-Span'] { src: local("Roboto Slab Bold"), local("RobotoSlab-Bold"), url(../fonts/RobotoSlab-Bold.ttf) format("truetype"); } +.codeblock, pre.literal-block, .rst-content .literal-block, .rst-content pre.literal-block, div[class^='highlight'] { + font-size: 12px; + line-height: 1.5; + display: block; + overflow: auto; + color: #404040; + padding: 12px 12px; +} + +.codeblock,div[class^='highlight'] { + padding: 0; +} + /*# sourceMappingURL=theme.css.map */ diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index c912a15a4b..91a9d0ba39 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -20,7 +20,7 @@ acolor acos Acta actinide -adaptglok +acylindricity addforce Addington addtorque @@ -45,6 +45,7 @@ Aidan aij airebo Aj +ajs ajaramil akohlmey Aktulga @@ -100,9 +101,11 @@ antisymmetry anton Antonelli api +Apoorva Appl Apu arccos +Archlinux arcsin arg args @@ -114,6 +117,7 @@ askoose asphere ASPHERE aspherical +asphericity Asq assignee Asta @@ -355,6 +359,7 @@ Cii Cij cis civ +CKD Clang clearstore Cleary @@ -420,6 +425,7 @@ coreshell cornflowerblue cornsilk corotate +corotation corotational correlator cosineshifted @@ -482,6 +488,7 @@ cvff cwiggle cygwin Cygwin +cylindrically Cyrot cyrstals Daivis @@ -519,6 +526,7 @@ Dcut de dE De +decorrelation debye Debye Decius @@ -527,6 +535,7 @@ decrementing deeppink deepskyblue defgrad +defn deformable del delaystep @@ -576,6 +585,7 @@ Dihedrals dihydride Dij dimdim +dimensioned dimensionality dimgray dipolar @@ -605,6 +615,7 @@ Dobson Dodds dodgerblue dof +doi Donadio dotc Doty @@ -758,6 +769,7 @@ equilibrating equilibration Equilibria equilization +Ercolessi eradius erate erc @@ -885,6 +897,7 @@ Fogarty Foiles fopenmp forestgreen +formatarg formulae Forschungszentrum Fortran @@ -1071,6 +1084,7 @@ Hilger histo histogrammed histogramming +hma hmaktulga hoc Hochbruck @@ -1328,6 +1342,8 @@ kmax Kmax Knizhnik knl +Kofke +kofke Kohlmeyer Kohn kokkos @@ -1413,6 +1429,7 @@ Lenart lennard Lennard Lenosky +Lenz Lett Leuven Leven @@ -1520,6 +1537,7 @@ lz Maaravi Mackay Mackrodt +Macromolecules macroparticle Madura Magda @@ -1527,6 +1545,7 @@ Magdeburg magelec Maginn magneton +magnetons mainboard mainboards makefile @@ -1534,6 +1553,7 @@ Makefile makefiles Makefiles makelist +makepkg Makse malloc Malolepsza @@ -1543,6 +1563,7 @@ Mandelli Manh manifoldforce Manolopoulos +manpages manybody MANYBODY Maras @@ -1623,6 +1644,7 @@ meso mesoparticle mesoscale mesoscopic +metadata metadynamics Metadynamics Methfessel @@ -1709,6 +1731,7 @@ Morteza Mosayebi Moseler Moskalev +Moustafa mov mpi MPI @@ -2028,7 +2051,6 @@ Otype Ouldridge outfile outmost -outpur outputss Ouyang overlayed @@ -2209,6 +2231,7 @@ ptol ptr pu purdue +Purohit pushstore pvar pw @@ -2223,6 +2246,7 @@ Py pydir pylammps PyLammps +pymbar pymodule pymol pypar @@ -2262,6 +2286,7 @@ quati quatj quatk quatw +queryargs Queteschiner qw qx @@ -2291,6 +2316,7 @@ rcutfac rdc rdf RDideal +rdx README realtime reamin @@ -2308,6 +2334,7 @@ relaxbox relink relTol remappings +remd Ren Rendon reneighbor @@ -2318,6 +2345,8 @@ Rensselaer reparameterizing repo representable +Reproducibility +reproducibility repuls rescale rescaled @@ -2423,6 +2452,7 @@ Ryckaert Rycroft Rydbergs Rz +Sabry saddlebrown Sadigh saed @@ -2434,6 +2464,9 @@ Salles sandia Sandia sandybrown +Sanitizer +sanitizers +Sanyal sc scafacos SCAFACOS @@ -2608,6 +2641,7 @@ Stoll stopstep Stouch Straatsma +Strachan Stratford Strathclyde Straub @@ -2635,6 +2669,7 @@ superset supersphere Supinski surfactants +Suter Sutmann svn sw @@ -2665,6 +2700,8 @@ Tajkhorshid Tamaskovics Tanaka tanh +tanmoy +Tanmoy Tartakovsky taskset taubi @@ -2696,6 +2733,7 @@ th Thakkar thb thei +Theodorou Theor thermalization thermalize @@ -2819,6 +2857,7 @@ txt typeI typeJ typeN +typeargs Tz Tzou ub @@ -2847,6 +2886,7 @@ undump uniaxial uniaxially unimodal +unitarg unitless Universite unix @@ -2855,6 +2895,7 @@ unoptimized unpadded unphysical unphysically +unreacted unscaled unsets unsmoothed @@ -2976,6 +3017,7 @@ Waltham wavepacket wB Wbody +wca webpage Weckner WeinanE diff --git a/examples/COUPLE/python/example.py b/examples/COUPLE/python/example.py new file mode 100644 index 0000000000..ea268fe1ca --- /dev/null +++ b/examples/COUPLE/python/example.py @@ -0,0 +1,36 @@ +# this example requires the LAMMPS Python package (lammps.py) to be installed +# and LAMMPS to be loadable as shared library in LD_LIBRARY_PATH + +import lammps + +def callback(caller, ntimestep, nlocal, tag, x, fext): + """ + This callback receives a caller object that was setup when registering the callback + + In addition to timestep and number of local atoms, the tag and x arrays are passed as + NumPy arrays. The fext array is a force array allocated for fix external, which + can be used to apply forces to all atoms. Simply update the value in the array, + it will be directly written into the LAMMPS C arrays + """ + print("Data passed by caller (optional)", caller) + print("Timestep:", ntimestep) + print("Number of Atoms:", nlocal) + print("Atom Tags:", tag) + print("Atom Positions:", x) + print("Force Additions:", fext) + fext.fill(1.0) + print("Force additions after update:", fext) + print("="*40) + +L = lammps.lammps() +L.file("in.fix_external") + +# you can pass an arbitrary Python object to the callback every time it is called +# this can be useful if you need more state information such as the LAMMPS ptr to +# make additional library calls +custom_object = ["Some data", L] + +L.set_fix_external_callback("2", callback, custom_object) +L.command("run 100") + + diff --git a/examples/COUPLE/python/in.fix_external b/examples/COUPLE/python/in.fix_external new file mode 100644 index 0000000000..f222717c1a --- /dev/null +++ b/examples/COUPLE/python/in.fix_external @@ -0,0 +1,23 @@ +# LAMMPS input for coupling LAMMPS with Python via fix external + +units metal +dimension 3 +atom_style atomic +atom_modify sort 0 0.0 + +lattice diamond 5.43 +region box block 0 1 0 1 0 1 +create_box 1 box +create_atoms 1 box +mass 1 28.08 + +velocity all create 300.0 87293 loop geom + +fix 1 all nve +fix 2 all external pf/callback 1 1 + +#dump 2 all image 25 image.*.jpg type type & +# axes yes 0.8 0.02 view 60 -30 +#dump_modify 2 pad 3 + +thermo 1 diff --git a/examples/README b/examples/README index dbfdb3363b..46148aea8b 100644 --- a/examples/README +++ b/examples/README @@ -105,6 +105,7 @@ shear: sideways shear applied to 2d solid, with and without a void snap: use of SNAP potential for Ta srd: stochastic rotation dynamics (SRD) particles as solvent snap: NVE dynamics for BCC tantalum crystal using SNAP potential +steinhardt: Steinhardt-Nelson Q_l and W_l parameters usng orientorder/atom streitz: Streitz-Mintmire potential for Al2O3 tad: temperature-accelerated dynamics of vacancy diffusion in bulk Si threebody: regression test input for a variety of manybody potentials diff --git a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp index 3ff0b1cadf..3f34838553 100644 --- a/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp +++ b/examples/SPIN/cobalt_hcp/in.spin.cobalt_hcp @@ -25,16 +25,18 @@ velocity all create 100 4928459 rot yes dist gaussian #pair_style hybrid/overlay eam/alloy spin/exchange 4.0 spin/neel 4.0 pair_style hybrid/overlay eam/alloy spin/exchange 4.0 -pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co -pair_coeff * * spin/exchange exchange 4.0 0.3593 1.135028015e-05 1.064568567 +pair_coeff * * eam/alloy ../examples/SPIN/cobalt_hcp/Co_PurjaPun_2012.eam.alloy Co +#pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co +pair_coeff * * spin/exchange exchange 4.0 -0.3593 1.135028015e-05 1.064568567 #pair_coeff * * spin/neel neel 4.0 0.0048 0.234 1.168 2.6905 0.705 0.652 neighbor 0.1 bin neigh_modify every 10 check yes delay 20 #fix 1 all precession/spin zeeman 1.0 0.0 0.0 1.0 -fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0 -fix 2 all langevin/spin 0.0 0.0 21 +fix 1 all precession/spin anisotropy 0.01 0.0 0.0 1.0 +#fix 2 all langevin/spin 0.0 0.0 21 +fix 2 all langevin/spin 0.0 0.1 21 fix 3 all nve/spin lattice yes timestep 0.0001 diff --git a/examples/SPIN/dipole_spin/Fe_Mishin2006.eam.alloy b/examples/SPIN/dipole_spin/Fe_Mishin2006.eam.alloy new file mode 120000 index 0000000000..a93b43f72a --- /dev/null +++ b/examples/SPIN/dipole_spin/Fe_Mishin2006.eam.alloy @@ -0,0 +1 @@ +../iron/Fe_Mishin2006.eam.alloy \ No newline at end of file diff --git a/examples/SPIN/dipole_spin/exchange_fit_bcc_iron/exchange_bcc_iron.dat b/examples/SPIN/dipole_spin/exchange_fit_bcc_iron/exchange_bcc_iron.dat new file mode 100644 index 0000000000..58134f2444 --- /dev/null +++ b/examples/SPIN/dipole_spin/exchange_fit_bcc_iron/exchange_bcc_iron.dat @@ -0,0 +1,5 @@ +2.4824 0.01948336 +2.8665 0.01109 +4.0538 -0.0002176 +4.753 -0.001714 +4.965 -0.001986 diff --git a/examples/SPIN/dipole_spin/exchange_fit_bcc_iron/exchange_fit.py b/examples/SPIN/dipole_spin/exchange_fit_bcc_iron/exchange_fit.py new file mode 100644 index 0000000000..ccf84fc233 --- /dev/null +++ b/examples/SPIN/dipole_spin/exchange_fit_bcc_iron/exchange_fit.py @@ -0,0 +1,32 @@ +#Program fitting the exchange interaction +#Model curve: Bethe-Slater function +import numpy as np, pylab, tkinter +import matplotlib.pyplot as plt +from scipy.optimize import curve_fit +from decimal import * + +print("Loop begin") + +#Definition of the Bethe-Slater function +def func(x,a,b,c): + return 4*a*((x/c)**2)*(1-b*(x/c)**2)*np.exp(-(x/c)**2) + +#Exchange coeff table (data to fit) +rdata, Jdata = np.loadtxt('exchange_bcc_iron.dat', usecols=(0,1), unpack=True) +plt.plot(rdata, Jdata, 'b-', label='data') + +#Perform the fit +popt, pcov = curve_fit(func, rdata, Jdata, bounds=(0, [500.,5.,5.])) +plt.plot(rdata, func(rdata, *popt), 'r--', label='fit') + +#Print the fitted params +print("Parameters: a={:.10} (in meV), b={:.10} (adim), c={:.10} (in Ang)".format(*popt)) + +#Ploting the result +plt.xlabel('r_ij') +pylab.xlim([0,6.5]) +plt.ylabel('J_ij') +plt.legend() +plt.show() + +print("Loop end") diff --git a/examples/SPIN/dipole_spin/fe_dd.dat b/examples/SPIN/dipole_spin/fe_dd.dat new file mode 100644 index 0000000000..a4b4c9a0d7 --- /dev/null +++ b/examples/SPIN/dipole_spin/fe_dd.dat @@ -0,0 +1,19 @@ + 6 8 + Optimal parameter set + 1 4.100199340884814 F + 2 1.565647547483517 F + 1 0.9332056681088162 T 3.000000000000000 + 2 -1.162558782567700 T 2.866666666666670 + 3 -0.3502026949249225 T 2.733333333333330 + 4 0.4287820835430028 T 2.600000000000000 + 5 4.907925057809273 T 2.400000000000000 + 6 -5.307049068415304 T 2.300000000000000 + 1 -0.1960674387419232 F 4.100000000000000 + 2 0.3687525935422963 F 3.800000000000000 + 3 -1.505333614924853 F 3.500000000000000 + 4 4.948907078156191 T 3.200000000000000 + 5 -4.894613262753399 T 2.900000000000000 + 6 3.468897724782442 T 2.600000000000000 + 7 -1.792218099820337 T 2.400000000000000 + 8 80.22069592246987 T 2.300000000000000 + diff --git a/examples/SPIN/dipole_spin/in.spin.iron_dipole_cut b/examples/SPIN/dipole_spin/in.spin.iron_dipole_cut new file mode 100644 index 0000000000..a409fe0563 --- /dev/null +++ b/examples/SPIN/dipole_spin/in.spin.iron_dipole_cut @@ -0,0 +1,59 @@ +# bcc iron in a 3d periodic box + +clear +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice bcc 2.8665 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +create_atoms 1 box + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 55.845 +set group all spin 2.2 -1.0 0.0 0.0 +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 3.5 spin/dipole/cut 8.0 +pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe +pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 +pair_coeff * * spin/dipole/cut 8.0 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice yes +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magx equal c_out_mag[1] +variable magy equal c_out_mag[2] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 2000 diff --git a/examples/SPIN/dipole_spin/in.spin.iron_dipole_ewald b/examples/SPIN/dipole_spin/in.spin.iron_dipole_ewald new file mode 100644 index 0000000000..58b44b55fe --- /dev/null +++ b/examples/SPIN/dipole_spin/in.spin.iron_dipole_ewald @@ -0,0 +1,61 @@ +# bcc iron in a 3d periodic box + +clear +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice bcc 2.8665 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +create_atoms 1 box + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 55.845 +set group all spin 2.2 -1.0 0.0 0.0 +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 3.5 spin/dipole/long 8.0 +pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe +pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 +pair_coeff * * spin/dipole/long 8.0 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +kspace_style ewald/dipole/spin 1.0e-4 + +fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice yes +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magx equal c_out_mag[1] +variable magy equal c_out_mag[2] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 2000 diff --git a/examples/SPIN/dipole_spin/in.spin.iron_dipole_pppm b/examples/SPIN/dipole_spin/in.spin.iron_dipole_pppm new file mode 100644 index 0000000000..28d7e4a4bc --- /dev/null +++ b/examples/SPIN/dipole_spin/in.spin.iron_dipole_pppm @@ -0,0 +1,62 @@ +# bcc iron in a 3d periodic box + +clear +units metal +atom_style spin + +dimension 3 +boundary p p p + +# necessary for the serial algorithm (sametag) +atom_modify map array + +lattice bcc 2.8665 +region box block 0.0 5.0 0.0 5.0 0.0 5.0 +create_box 1 box +create_atoms 1 box + +# setting mass, mag. moments, and interactions for bcc iron + +mass 1 55.845 +set group all spin 2.2 -1.0 0.0 0.0 +velocity all create 100 4928459 rot yes dist gaussian + +pair_style hybrid/overlay eam/alloy spin/exchange 3.5 spin/dipole/long 8.0 +pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe +pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841 +pair_coeff * * spin/dipole/long 8.0 + +neighbor 0.1 bin +neigh_modify every 10 check yes delay 20 + +kspace_style pppm/dipole/spin 1.0e-4 +kspace_modify compute yes + +fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 +fix_modify 1 energy yes +fix 2 all langevin/spin 0.0 0.0 21 + +fix 3 all nve/spin lattice yes +timestep 0.0001 + +# compute and output options + +compute out_mag all spin +compute out_pe all pe +compute out_ke all ke +compute out_temp all temp + +variable magx equal c_out_mag[1] +variable magy equal c_out_mag[2] +variable magz equal c_out_mag[3] +variable magnorm equal c_out_mag[4] +variable emag equal c_out_mag[5] +variable tmag equal c_out_mag[6] + +thermo_style custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal +thermo 50 + +compute outsp all property/atom spx spy spz sp fmx fmy fmz +dump 1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] + +run 2000 diff --git a/examples/SPIN/iron/in.spin.iron b/examples/SPIN/iron/in.spin.iron index 1db5007dff..bb1b0e1b4d 100644 --- a/examples/SPIN/iron/in.spin.iron +++ b/examples/SPIN/iron/in.spin.iron @@ -19,7 +19,8 @@ create_atoms 1 box mass 1 55.845 -set group all spin/random 31 2.2 +#set group all spin/random 31 2.2 +set group all spin 2.2 0.0 0.0 1.0 velocity all create 100 4928459 rot yes dist gaussian pair_style hybrid/overlay eam/alloy spin/exchange 3.5 diff --git a/examples/USER/cgdna/README b/examples/USER/cgdna/README index 7b05418661..8a9dc44359 100644 --- a/examples/USER/cgdna/README +++ b/examples/USER/cgdna/README @@ -22,6 +22,17 @@ A - C - G - T - A - C - G - T | | | | | | | | T - G - C - A T - G - C - A +/examples/duplex3: +This is basically the duplex1 run with sequence-dependent stacking +and hydrogen-bonding strengths enabled and both nucleotide mass and +moment of inertia set to the value of the standalone implementation +of oxDNA (M = I = 1). To achieve this, the masses can be set directly +in the input and data file, whereas the moment of inertia is set via +the diameter of the ellipsoid in the data file and has a value of 3.16227766. +The change of mass and moment of inertia allows direct comparision of +e.g. trajectory data, energies or time-dependent observables on a per-timestep +basis until numerical noise causes deviations at later simulation times. + /util: This directory contains a simple python setup tool which creates single straight or helical DNA strands, DNA duplexes or arrays of DNA diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/data.duplex1 b/examples/USER/cgdna/examples/oxDNA/duplex1/data.duplex1 index 6aee3233dd..0ef671c603 100644 --- a/examples/USER/cgdna/examples/oxDNA/duplex1/data.duplex1 +++ b/examples/USER/cgdna/examples/oxDNA/duplex1/data.duplex1 @@ -32,7 +32,7 @@ Atoms 9 3 4.860249842674775e-01 3.518234140414733e-01 3.897628551303121e-01 2 1 1 10 4 5.999999999999996e-01 -1.332267629550188e-16 -1.110223024625157e-16 2 1 1 -# Atom-ID, translational, rotational velocity +# Atom-ID, translational velocity, angular momentum Velocities 1 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/in.duplex1 b/examples/USER/cgdna/examples/oxDNA/duplex1/in.duplex1 index 6485312731..34e17380af 100644 --- a/examples/USER/cgdna/examples/oxDNA/duplex1/in.duplex1 +++ b/examples/USER/cgdna/examples/oxDNA/duplex1/in.duplex1 @@ -1,6 +1,7 @@ variable number equal 1 variable ofreq equal 1000 variable efreq equal 1000 +variable T equal 0.1 units lj @@ -30,7 +31,7 @@ bond_coeff * 2.0 0.25 0.7525 # oxDNA pair interactions pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/stk seqav ${T} 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 @@ -39,9 +40,9 @@ pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1 # NVE ensemble fix 1 all nve/dot -#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 #fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 timestep 1e-5 @@ -72,6 +73,6 @@ fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${e #dump_modify out sort id #dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" -run 10000 +run 1000000 #write_restart config.${number}.* diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/log.18Jun19.duplex1.g++.1 b/examples/USER/cgdna/examples/oxDNA/duplex1/log.18Jun19.duplex1.g++.1 new file mode 100644 index 0000000000..8b1c5c3807 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA/duplex1/log.18Jun19.duplex1.g++.1 @@ -0,0 +1,1165 @@ +LAMMPS (18 Jun 2019) +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + 10 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 8 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 5e-05 secs + read_data CPU = 0.001522 secs + +set atom * mass 3.1575 + 10 settings made for mass + +group all type 1 4 +10 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna/fene +bond_coeff * 2.0 0.25 0.7525 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk +pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna/stk seqav ${T} 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/stk seqav 0.1 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 + +# NVE ensemble +fix 1 all nve/dot +#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.92828 + ghost atom cutoff = 1.92828 + binsize = 0.964142, bins = 42 42 42 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 2.859 | 2.859 | 2.859 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.4711818 0.0069384985 -1.4642433 2.5836586e-06 +1000 ekin = 0.00113448721737003 | erot = 0.00413455947734281 | epot = -14.6477022915193 | etot = -14.6424332448246 +2000 ekin = 0.00449927223902336 | erot = 0.0164446434455805 | epot = -14.6633771605337 | etot = -14.6424332448491 +3000 ekin = 0.00997964450841065 | erot = 0.0366523356056461 | epot = -14.6890652250033 | etot = -14.6424332448892 +4000 ekin = 0.0173888111295073 | erot = 0.0643039804300224 | epot = -14.7241260365031 | etot = -14.6424332449436 +5000 ekin = 0.0264744514136619 | erot = 0.0987844033142069 | epot = -14.7676920997383 | etot = -14.6424332450104 +6000 ekin = 0.0369277948556079 | erot = 0.139336571052566 | epot = -14.8186976109956 | etot = -14.6424332450875 +7000 ekin = 0.04839505571915 | erot = 0.185086295692081 | epot = -14.8759145965832 | etot = -14.642433245172 +8000 ekin = 0.0604909336920643 | erot = 0.235071307523532 | epot = -14.9379954864767 | etot = -14.6424332452611 +9000 ekin = 0.0728137406440561 | erot = 0.288273694501538 | epot = -15.003520680497 | etot = -14.6424332453514 +10000 ekin = 0.0849615563085878 | erot = 0.343654369293473 | epot = -15.0710491710418 | etot = -14.6424332454398 +11000 ekin = 0.0965486715045649 | erot = 0.400187932108223 | epot = -15.1391698491357 | etot = -14.6424332455229 +12000 ekin = 0.10722146628289 | erot = 0.456896095459165 | epot = -15.20655080734 | etot = -14.642433245598 +13000 ekin = 0.116672809719548 | erot = 0.512877765427643 | epot = -15.2719838208099 | etot = -14.6424332456627 +14000 ekin = 0.12465407373104 | erot = 0.567333962045116 | epot = -15.3344212814913 | etot = -14.6424332457151 +15000 ekin = 0.13098393968427 | erot = 0.619586028256667 | epot = -15.3930032136954 | etot = -14.6424332457544 +16000 ekin = 0.135553354544872 | erot = 0.669086028489761 | epot = -15.447072628815 | etot = -14.6424332457804 +17000 ekin = 0.138326263958247 | erot = 0.715418858085449 | epot = -15.4961783678372 | etot = -14.6424332457935 +18000 ekin = 0.139336096664052 | erot = 0.758296324627745 | epot = -15.5400656670872 | etot = -14.6424332457954 +19000 ekin = 0.138678360045177 | erot = 0.797544234275864 | epot = -15.5786558401088 | etot = -14.6424332457878 +20000 ekin = 0.136500074655373 | erot = 0.83308420441103 | epot = -15.6120175248394 | etot = -14.642433245773 +21000 ekin = 0.132987065285671 | erot = 0.864912408452581 | epot = -15.6403327194916 | etot = -14.6424332457533 +22000 ekin = 0.128350288213556 | erot = 0.893077649557994 | epot = -15.6638611835027 | etot = -14.6424332457311 +23000 ekin = 0.122812385135508 | erot = 0.917661024683964 | epot = -15.6829066555277 | etot = -14.6424332457083 +24000 ekin = 0.116595521408284 | erot = 0.938759014332096 | epot = -15.6977877814267 | etot = -14.6424332456863 +25000 ekin = 0.109911323474816 | erot = 0.956471207347236 | epot = -15.7088157764882 | etot = -14.6424332456662 +26000 ekin = 0.102953426207644 | erot = 0.970893163953198 | epot = -15.7162798358091 | etot = -14.6424332456483 +27000 ekin = 0.0958928250746637 | erot = 0.982114250194049 | epot = -15.7204403209013 | etot = -14.6424332456326 +28000 ekin = 0.0888759410950343 | erot = 0.990219731539835 | epot = -15.7215289182535 | etot = -14.6424332456186 +29000 ekin = 0.0820250748773376 | erot = 0.995296041202909 | epot = -15.719754361686 | etot = -14.6424332456058 +30000 ekin = 0.0754407616839748 | erot = 0.997437949320991 | epot = -15.7153119565981 | etot = -14.6424332455932 +31000 ekin = 0.0692054432610605 | erot = 0.996756332762285 | epot = -15.7083950216035 | etot = -14.6424332455802 +32000 ekin = 0.0633878377978472 | erot = 0.993385345349211 | epot = -15.699206428713 | etot = -14.6424332455659 +33000 ekin = 0.0580474070871663 | erot = 0.987487973309961 | epot = -15.6879686259471 | etot = -14.64243324555 +34000 ekin = 0.0532383791888181 | erot = 0.979259192921736 | epot = -15.6749308176426 | etot = -14.642433245532 +35000 ekin = 0.0490128758307997 | erot = 0.968926197407215 | epot = -15.66037231875 | etot = -14.642433245512 +36000 ekin = 0.0454228081410747 | erot = 0.95674540962595 | epot = -15.6446014632576 | etot = -14.6424332454906 +37000 ekin = 0.0425203357176436 | erot = 0.942996238000708 | epot = -15.6279498191869 | etot = -14.6424332454685 +38000 ekin = 0.0403568280949567 | erot = 0.92797176661665 | epot = -15.6107618401582 | etot = -14.6424332454466 +39000 ekin = 0.0389804214212708 | erot = 0.911966804110001 | epot = -15.5933804709572 | etot = -14.642433245426 +40000 ekin = 0.0384324238856422 | erot = 0.8952639595629 | epot = -15.5761296288567 | etot = -14.6424332454081 +41000 ekin = 0.0387429860408521 | erot = 0.878118672838247 | epot = -15.5592949042733 | etot = -14.6424332453942 +42000 ekin = 0.0399266053637504 | erot = 0.860744395135471 | epot = -15.5431042458848 | etot = -14.6424332453856 +43000 ekin = 0.0419781561011205 | erot = 0.843299365355946 | epot = -15.52771076684 | etot = -14.6424332453829 +44000 ekin = 0.0448701894086706 | erot = 0.825876603312506 | epot = -15.5131800381079 | etot = -14.6424332453867 +45000 ekin = 0.0485521857411509 | erot = 0.808498758184836 | epot = -15.4994841893228 | etot = -14.6424332453969 +46000 ekin = 0.0529522094031963 | erot = 0.791119212186772 | epot = -15.4865046670025 | etot = -14.6424332454125 +47000 ekin = 0.0579809824236739 | erot = 0.773630265882115 | epot = -15.4740444937379 | etot = -14.6424332454321 +48000 ekin = 0.063537784649307 | erot = 0.755878310836066 | epot = -15.4618493409392 | etot = -14.6424332454538 +49000 ekin = 0.0695169124457283 | erot = 0.737684732482629 | epot = -15.4496348904038 | etot = -14.6424332454754 +50000 ekin = 0.0758129058454745 | erot = 0.718870126218063 | epot = -15.4371162775588 | etot = -14.6424332454952 +51000 ekin = 0.082322663864191 | erot = 0.69927859951883 | epot = -15.4240345088949 | etot = -14.6424332455119 +52000 ekin = 0.0889431481334984 | erot = 0.67879880709845 | epot = -15.4101752007568 | etot = -14.6424332455248 +53000 ekin = 0.0955646689255781 | erot = 0.657379086769954 | epot = -15.3953770012299 | etot = -14.6424332455344 +54000 ekin = 0.102061477509349 | erot = 0.635035489168609 | epot = -15.3795302122192 | etot = -14.6424332455412 +55000 ekin = 0.108282960174 | erot = 0.611853171347129 | epot = -15.3625693770671 | etot = -14.6424332455459 +56000 ekin = 0.114049426281782 | erot = 0.58798294592476 | epot = -15.3444656177551 | etot = -14.6424332455485 +57000 ekin = 0.119155806186856 | erot = 0.563635255923989 | epot = -15.3252243076595 | etot = -14.6424332455486 +58000 ekin = 0.123384552305436 | erot = 0.539073355224011 | epot = -15.3048911530747 | etot = -14.6424332455453 +59000 ekin = 0.126526300954942 | erot = 0.514606324860975 | epot = -15.2835658713528 | etot = -14.6424332455369 +60000 ekin = 0.128404399836505 | erot = 0.490581338842491 | epot = -15.2614189842015 | etot = -14.6424332455225 +61000 ekin = 0.128898142362338 | erot = 0.46737389240369 | epot = -15.2387052802676 | etot = -14.6424332455016 +62000 ekin = 0.127959880290304 | erot = 0.445374820089083 | epot = -15.2157679458544 | etot = -14.642433245475 +63000 ekin = 0.125622870624957 | erot = 0.424973765390021 | epot = -15.1930298814589 | etot = -14.6424332454439 +64000 ekin = 0.121999044843205 | erot = 0.406539918574829 | epot = -15.1709722088285 | etot = -14.6424332454105 +65000 ekin = 0.117268056619305 | erot = 0.390401831022814 | epot = -15.1501031330194 | etot = -14.6424332453773 +66000 ekin = 0.111660385257246 | erot = 0.376828594080988 | epot = -15.1309222246848 | etot = -14.6424332453465 +67000 ekin = 0.105437746905138 | erot = 0.366014539812675 | epot = -15.1138855320384 | etot = -14.6424332453205 +68000 ekin = 0.0988737375607886 | erot = 0.3580690141562 | epot = -15.0993759970177 | etot = -14.6424332453007 +69000 ekin = 0.0922368286502271 | erot = 0.353011948772473 | epot = -15.0876820227105 | etot = -14.6424332452878 +70000 ekin = 0.085776901527448 | erot = 0.350775174164851 | epot = -15.0789853209745 | etot = -14.6424332452822 +71000 ekin = 0.0797156921642142 | erot = 0.351208844244805 | epot = -15.0733577816926 | etot = -14.6424332452835 +72000 ekin = 0.0742409440406418 | erot = 0.354092037745935 | epot = -15.0707662270776 | etot = -14.6424332452911 +73000 ekin = 0.0695037498701448 | erot = 0.359146526959505 | epot = -15.0710835221334 | etot = -14.6424332453038 +74000 ekin = 0.0656184497423043 | erot = 0.366052769876549 | epot = -15.0741044649392 | etot = -14.6424332453204 +75000 ekin = 0.0626644690389266 | erot = 0.374467290031506 | epot = -15.07956500441 | etot = -14.6424332453396 +76000 ekin = 0.0606895535086054 | erot = 0.384040683400738 | epot = -15.0871634822693 | etot = -14.64243324536 +77000 ekin = 0.0597139401235012 | erot = 0.394435495890075 | epot = -15.0965826813934 | etot = -14.6424332453798 +78000 ekin = 0.059735062986913 | erot = 0.405343151479082 | epot = -15.1075114598642 | etot = -14.6424332453982 +79000 ekin = 0.0607324264355555 | erot = 0.416499017639937 | epot = -15.1196646894892 | etot = -14.6424332454137 +80000 ekin = 0.06267229049498 | erot = 0.427694630236126 | epot = -15.1328001661568 | etot = -14.6424332454257 +81000 ekin = 0.0655118235328765 | erot = 0.438786127846728 | epot = -15.1467311968131 | etot = -14.6424332454335 +82000 ekin = 0.0692024020835893 | erot = 0.449698113828473 | epot = -15.1613337613493 | etot = -14.6424332454372 +83000 ekin = 0.0736917936906618 | erot = 0.460422490738957 | epot = -15.1765475298665 | etot = -14.6424332454369 +84000 ekin = 0.0789250526546722 | erot = 0.471012272293582 | epot = -15.1923705703818 | etot = -14.6424332454336 +85000 ekin = 0.0848440878750035 | erot = 0.481570908649162 | epot = -15.2088482419522 | etot = -14.642433245428 +86000 ekin = 0.0913860133254624 | erot = 0.492238169205216 | epot = -15.2260574279521 | etot = -14.6424332454214 +87000 ekin = 0.0984805441200046 | erot = 0.503174014616525 | epot = -15.2440878041518 | etot = -14.6424332454153 +88000 ekin = 0.106046830304297 | erot = 0.514542076496056 | epot = -15.263022152211 | etot = -14.6424332454106 +89000 ekin = 0.113990204127984 | erot = 0.526494309539207 | epot = -15.2829177590758 | etot = -14.6424332454087 +90000 ekin = 0.122199339151894 | erot = 0.539158097285698 | epot = -15.3037906818477 | etot = -14.6424332454101 +91000 ekin = 0.130544275971403 | erot = 0.552626637865723 | epot = -15.3256041592524 | etot = -14.6424332454152 +92000 ekin = 0.138875666148815 | erot = 0.566952900962156 | epot = -15.3482618125355 | etot = -14.6424332454245 +93000 ekin = 0.147025440614642 | erot = 0.582146933737432 | epot = -15.3716056197897 | etot = -14.6424332454376 +94000 ekin = 0.154808946847822 | erot = 0.598175891801207 | epot = -15.3954180841032 | etot = -14.6424332454542 +95000 ekin = 0.162028449602152 | erot = 0.614965942453837 | epot = -15.4194276375299 | etot = -14.6424332454739 +96000 ekin = 0.168477779667818 | erot = 0.632405154082029 | epot = -15.4433161792459 | etot = -14.642433245496 +97000 ekin = 0.17394786302672 | erot = 0.650346631628325 | epot = -15.4667277401752 | etot = -14.6424332455201 +98000 ekin = 0.178232875004242 | erot = 0.668611435745948 | epot = -15.4892775562957 | etot = -14.6424332455455 +99000 ekin = 0.181136831926353 | erot = 0.686991165056211 | epot = -15.5105612425543 | etot = -14.6424332455718 +100000 ekin = 0.182480533643598 | erot = 0.705250413407778 | epot = -15.5301641926495 | etot = -14.6424332455981 +101000 ekin = 0.182108871451935 | erot = 0.723129571003179 | epot = -15.547671688079 | etot = -14.6424332456239 +102000 ekin = 0.179898581170268 | erot = 0.740348571090314 | epot = -15.5626803979088 | etot = -14.6424332456482 +103000 ekin = 0.175766517608084 | erot = 0.756612167825837 | epot = -15.5748119311039 | etot = -14.64243324567 +104000 ekin = 0.169678431535445 | erot = 0.771617166851602 | epot = -15.5837288440751 | etot = -14.6424332456881 +105000 ekin = 0.161658036036865 | erot = 0.785061742962005 | epot = -15.5891530247 | etot = -14.6424332457012 +106000 ekin = 0.151795867650478 | erot = 0.796656613424597 | epot = -15.5908857267829 | etot = -14.6424332457078 +107000 ekin = 0.140257112952727 | erot = 0.806137449197231 | epot = -15.5888278078568 | etot = -14.6424332457068 +108000 ekin = 0.127287240201241 | erot = 0.813277564481104 | epot = -15.5829980503796 | etot = -14.6424332456973 +109000 ekin = 0.113214025490917 | erot = 0.817899691734432 | epot = -15.573546962904 | etot = -14.6424332456787 +110000 ekin = 0.0984444823805213 | erot = 0.819885578053921 | epot = -15.5607633060856 | etot = -14.6424332456512 +111000 ekin = 0.0834553769364569 | erot = 0.819182262545785 | epot = -15.545070885098 | etot = -14.6424332456157 +112000 ekin = 0.0687764915871027 | erot = 0.815804215094415 | epot = -15.5270139522555 | etot = -14.642433245574 +113000 ekin = 0.0549665904028903 | erot = 0.809830999844441 | epot = -15.5072308357759 | etot = -14.6424332455285 +114000 ekin = 0.0425830583120619 | erot = 0.801400700350953 | epot = -15.4864170041452 | etot = -14.6424332454821 +115000 ekin = 0.032147280213263 | erot = 0.790699910049051 | epot = -15.4652804357003 | etot = -14.642433245438 +116000 ekin = 0.024108778034577 | erot = 0.777951546674724 | epot = -15.4444935701085 | etot = -14.6424332453992 +117000 ekin = 0.0188117102728931 | erot = 0.763402004774069 | epot = -15.4246469604154 | etot = -14.6424332453684 +118000 ekin = 0.0164673894159043 | erot = 0.747309167856945 | epot = -15.4062098026203 | etot = -14.6424332453474 +119000 ekin = 0.0171359296532898 | erot = 0.729932564575393 | epot = -15.3895017395657 | etot = -14.642433245337 +120000 ekin = 0.0207190822430497 | erot = 0.711526526250247 | epot = -15.3746788538305 | etot = -14.6424332453372 +121000 ekin = 0.0269649552319816 | erot = 0.692336677373422 | epot = -15.3617348779522 | etot = -14.6424332453468 +122000 ekin = 0.0354839220297736 | erot = 0.672599570214091 | epot = -15.3505167376079 | etot = -14.642433245364 +123000 ekin = 0.0457738626451366 | erot = 0.652544850165416 | epot = -15.3407519581971 | etot = -14.6424332453865 +124000 ekin = 0.0572521324296466 | erot = 0.632399068066114 | epot = -15.3320844459074 | etot = -14.6424332454117 +125000 ekin = 0.0692913736002564 | erot = 0.612390156186006 | epot = -15.324114775223 | etot = -14.6424332454368 +126000 ekin = 0.0812564128172846 | erot = 0.592751635109578 | epot = -15.3164412933862 | etot = -14.6424332454593 +127000 ekin = 0.0925398817823717 | erot = 0.573725774407888 | epot = -15.3086989016675 | etot = -14.6424332454772 +128000 ekin = 0.102594692018529 | erot = 0.55556513894369 | epot = -15.3005930764509 | etot = -14.6424332454887 +129000 ekin = 0.110961953873462 | erot = 0.538532171478003 | epot = -15.291927370844 | etot = -14.6424332454925 +130000 ekin = 0.117293279472125 | erot = 0.52289666445339 | epot = -15.2826231894136 | etot = -14.642433245488 +131000 ekin = 0.121366644774014 | erot = 0.508931150171021 | epot = -15.2727310404203 | etot = -14.6424332454752 +132000 ekin = 0.123095155538848 | erot = 0.49690439090507 | epot = -15.2624327918984 | etot = -14.6424332454545 +133000 ekin = 0.122528239670491 | erot = 0.487073282996463 | epot = -15.2520347680938 | etot = -14.6424332454268 +134000 ekin = 0.119845042600695 | erot = 0.47967360116923 | epot = -15.2419518891638 | etot = -14.6424332453939 +135000 ekin = 0.115340171966309 | erot = 0.474910093714588 | epot = -15.2326835110385 | etot = -14.6424332453576 +136000 ekin = 0.10940241928465 | erot = 0.472946484072521 | epot = -15.2247821486777 | etot = -14.6424332453205 +137000 ekin = 0.102487634021818 | erot = 0.473895929917005 | epot = -15.2188168092237 | etot = -14.6424332452849 +138000 ekin = 0.0950874634047233 | erot = 0.477812435582745 | epot = -15.2153331442409 | etot = -14.6424332452534 +139000 ekin = 0.0876961121512815 | erot = 0.484683617748011 | epot = -15.2148129751279 | etot = -14.6424332452286 +140000 ekin = 0.0807775418431626 | erot = 0.494425108537478 | epot = -15.2176358955931 | etot = -14.6424332452125 +141000 ekin = 0.0747355681577817 | erot = 0.50687677080795 | epot = -15.2240455841725 | etot = -14.6424332452068 +142000 ekin = 0.0698891098450116 | erot = 0.521800821238808 | epot = -15.2341231762965 | etot = -14.6424332452127 +143000 ekin = 0.0664544171866063 | erot = 0.538881922424094 | epot = -15.2477695848413 | etot = -14.6424332452306 +144000 ekin = 0.0645355104692083 | erot = 0.557729316020225 | epot = -15.2646980717496 | etot = -14.6424332452602 +145000 ekin = 0.0641233595162911 | erot = 0.577881111412627 | epot = -15.2844377162297 | etot = -14.6424332453008 +146000 ekin = 0.0651036077515188 | erot = 0.598810893851628 | epot = -15.3063477469538 | etot = -14.6424332453507 +147000 ekin = 0.0672719578973601 | erot = 0.619936843681753 | epot = -15.3296420469868 | etot = -14.6424332454077 +148000 ekin = 0.0703557492692045 | erot = 0.640633538190902 | epot = -15.3534225329294 | etot = -14.6424332454693 +149000 ekin = 0.0740398128642427 | erot = 0.660246523237691 | epot = -15.3767195816347 | etot = -14.6424332455328 +150000 ekin = 0.0779944201058678 | erot = 0.678109590376156 | epot = -15.398537256077 | etot = -14.642433245595 +151000 ekin = 0.0819030604172323 | erot = 0.693564488648094 | epot = -15.4179007947185 | etot = -14.6424332456531 +152000 ekin = 0.0854878938552624 | erot = 0.705982563003889 | epot = -15.4339037025634 | etot = -14.6424332457043 +153000 ekin = 0.0885310147328532 | erot = 0.714787575382088 | epot = -15.4457518358609 | etot = -14.6424332457459 +154000 ekin = 0.0908901012887555 | erot = 0.719478762727528 | epot = -15.4528021097924 | etot = -14.6424332457761 +155000 ekin = 0.092507570371455 | erot = 0.719653046097721 | epot = -15.4545938622626 | etot = -14.6424332457934 +156000 ekin = 0.0934129479728847 | erot = 0.715025243753982 | epot = -15.4508714375239 | etot = -14.642433245797 +157000 ekin = 0.0937187435779626 | erot = 0.705445163946324 | epot = -15.4415971533109 | etot = -14.6424332457866 +158000 ekin = 0.0936106185393401 | erot = 0.690910554325706 | epot = -15.4269544186278 | etot = -14.6424332457627 +159000 ekin = 0.0933330174010987 | erot = 0.671575051659785 | epot = -15.4073413147871 | etot = -14.6424332457262 +160000 ekin = 0.0931716565242322 | erot = 0.647750492120645 | epot = -15.3833553943234 | etot = -14.6424332456785 +161000 ekin = 0.0934343296231438 | erot = 0.619903194016586 | epot = -15.3557707692612 | etot = -14.6424332456215 +162000 ekin = 0.0944314104804186 | erot = 0.588644098979611 | epot = -15.3255087550173 | etot = -14.6424332455572 +163000 ekin = 0.0964572425739502 | erot = 0.55471294345392 | epot = -15.2936034315161 | etot = -14.6424332454882 +164000 ekin = 0.0997733472806136 | erot = 0.518956918561936 | epot = -15.2611635112594 | etot = -14.6424332454169 +165000 ekin = 0.104594102019911 | erot = 0.482304549422426 | epot = -15.2293318967882 | etot = -14.6424332453459 +166000 ekin = 0.11107527651625 | erot = 0.445735768512381 | epot = -15.1992442903065 | etot = -14.6424332452778 +167000 ekin = 0.11930559751358 | erot = 0.410249354728318 | epot = -15.1719881974571 | etot = -14.6424332452152 +168000 ekin = 0.129301354725086 | erot = 0.37682904617874 | epot = -15.1485636460642 | etot = -14.6424332451604 +169000 ekin = 0.14100396578975 | erot = 0.346409702527097 | epot = -15.1298469134321 | etot = -14.6424332451152 +170000 ekin = 0.154280377439942 | erot = 0.319844892417961 | epot = -15.1165585149394 | etot = -14.6424332450815 +171000 ekin = 0.168926178621544 | erot = 0.297877221606916 | epot = -15.109236645289 | etot = -14.6424332450606 +172000 ekin = 0.184671319364511 | erot = 0.281112611137243 | epot = -15.108217175555 | etot = -14.6424332450532 +173000 ekin = 0.201188345437118 | erot = 0.269999595570268 | epot = -15.1136211860672 | etot = -14.6424332450598 +174000 ekin = 0.218103052207035 | erot = 0.264814547402982 | epot = -15.12535084469 | etot = -14.6424332450799 +175000 ekin = 0.235007413035623 | erot = 0.265653545950115 | epot = -15.1430942040986 | etot = -14.6424332451129 +176000 ekin = 0.251474534267915 | erot = 0.272431389432266 | epot = -15.1663391688573 | etot = -14.6424332451571 +177000 ekin = 0.267075225143436 | erot = 0.284887984978803 | epot = -15.1943964553329 | etot = -14.6424332452107 +178000 ekin = 0.281395553895287 | erot = 0.302602030915412 | epot = -15.2264308300819 | etot = -14.6424332452712 +179000 ekin = 0.294054514411866 | erot = 0.325011526057904 | epot = -15.2614992858055 | etot = -14.6424332453358 +180000 ekin = 0.304720692896942 | erot = 0.351440214935852 | epot = -15.2985941532343 | etot = -14.6424332454015 +181000 ekin = 0.313126658918426 | erot = 0.381128639602688 | epot = -15.3366885439866 | etot = -14.6424332454655 +182000 ekin = 0.319079775823621 | erot = 0.413268071114152 | epot = -15.374781092463 | etot = -14.6424332455252 +183000 ekin = 0.322468290005762 | erot = 0.447035301736728 | epot = -15.4119368373208 | etot = -14.6424332455783 +184000 ekin = 0.323261947554671 | erot = 0.48162615508044 | epot = -15.4473213482583 | etot = -14.6424332456231 +185000 ekin = 0.321506983530827 | erot = 0.516285658867815 | epot = -15.4802258880574 | etot = -14.6424332456588 +186000 ekin = 0.317316057633682 | erot = 0.550333132629112 | epot = -15.5100824359478 | etot = -14.642433245685 +187000 ekin = 0.310854440590084 | erot = 0.583180936761968 | epot = -15.5364686230541 | etot = -14.642433245702 +188000 ekin = 0.302324329763947 | erot = 0.614346238385429 | epot = -15.55910381386 | etot = -14.6424332457106 +189000 ekin = 0.291949445197116 | erot = 0.64345577901281 | epot = -15.5778384699217 | etot = -14.6424332457118 +190000 ekin = 0.279961942768254 | erot = 0.67024418570442 | epot = -15.5926393741794 | etot = -14.6424332457067 +191000 ekin = 0.266593185653664 | erot = 0.694546781233348 | epot = -15.6035732125832 | etot = -14.6424332456962 +192000 ekin = 0.252069141623363 | erot = 0.716288088786984 | epot = -15.6107904760917 | etot = -14.6424332456814 +193000 ekin = 0.236610293254145 | erot = 0.735467302242536 | epot = -15.6145108411597 | etot = -14.642433245663 +194000 ekin = 0.22043514940511 | erot = 0.75214194302714 | epot = -15.615010338074 | etot = -14.6424332456418 +195000 ekin = 0.20376588009334 | erot = 0.76641079902996 | epot = -15.6126099247417 | etot = -14.6424332456184 +196000 ekin = 0.186834339037366 | erot = 0.778397083250806 | epot = -15.6076646678817 | etot = -14.6424332455935 +197000 ekin = 0.169886782294183 | erot = 0.788232586070618 | epot = -15.6005526139326 | etot = -14.6424332455678 +198000 ekin = 0.153185871077985 | erot = 0.796043434538987 | epot = -15.5916625511591 | etot = -14.6424332455421 +199000 ekin = 0.137008972987403 | erot = 0.801937915798979 | epot = -15.581380134304 | etot = -14.6424332455176 +200000 ekin = 0.121642272364804 | erot = 0.805996673261661 | epot = -15.5700721911217 | etot = -14.6424332454953 +201000 ekin = 0.107370722656483 | erot = 0.808265456806726 | epot = -15.5580694249396 | etot = -14.6424332454764 +202000 ekin = 0.0944644042392164 | erot = 0.808750524310001 | epot = -15.5456481740113 | etot = -14.6424332454621 +203000 ekin = 0.0831623790893979 | erot = 0.807416772443554 | epot = -15.5330123969865 | etot = -14.6424332454535 +204000 ekin = 0.0736556272335549 | erot = 0.80418872541979 | epot = -15.5202775981049 | etot = -14.6424332454516 +205000 ekin = 0.0660710401675949 | erot = 0.79895460735586 | epot = -15.50745889298 | etot = -14.6424332454565 +206000 ekin = 0.0604586317681684 | erot = 0.791573809424189 | epot = -15.4944656866607 | etot = -14.6424332454683 +207000 ekin = 0.0567840026883034 | erot = 0.781888054798422 | epot = -15.4811053029728 | etot = -14.642433245486 +208000 ekin = 0.0549275971601569 | erot = 0.769736381379661 | epot = -15.4670972240478 | etot = -14.642433245508 +209000 ekin = 0.054691444753805 | erot = 0.754973659533912 | epot = -15.4520983498196 | etot = -14.6424332455319 +210000 ekin = 0.055813012677523 | erot = 0.737491764374765 | epot = -15.4357380226072 | etot = -14.6424332455549 +211000 ekin = 0.0579847210238433 | erot = 0.717241838880031 | epot = -15.417659805478 | etot = -14.6424332455742 +212000 ekin = 0.0608768356205362 | erot = 0.694255492639193 | epot = -15.3975655738466 | etot = -14.6424332455869 +213000 ekin = 0.06416104270831 | erot = 0.668662476163316 | epot = -15.3752567644624 | etot = -14.6424332455907 +214000 ekin = 0.0675321043587428 | erot = 0.64070249551798 | epot = -15.3506678454611 | etot = -14.6424332455844 +215000 ekin = 0.070725533636788 | erot = 0.610729417267909 | epot = -15.3238881964721 | etot = -14.6424332455674 +216000 ekin = 0.0735300437834057 | erot = 0.579207054837054 | epot = -15.2951703441606 | etot = -14.6424332455401 +217000 ekin = 0.0757943994895767 | erot = 0.546696813208958 | epot = -15.2649244582023 | etot = -14.6424332455037 +218000 ekin = 0.0774290394184473 | erot = 0.513838451215592 | epot = -15.2337007360942 | etot = -14.6424332454601 +219000 ekin = 0.0784033323161932 | erot = 0.481325894960063 | epot = -15.2021624726878 | etot = -14.6424332454116 +220000 ekin = 0.0787395495628362 | erot = 0.449880299616975 | epot = -15.1710530945401 | etot = -14.6424332453603 +221000 ekin = 0.0785046319692606 | erot = 0.420222425154575 | epot = -15.1411603024325 | etot = -14.6424332453087 +222000 ekin = 0.0778006814288784 | erot = 0.393045972165179 | epot = -15.1132798988531 | etot = -14.642433245259 +223000 ekin = 0.0767549035403029 | erot = 0.368992968905302 | epot = -15.0881811176588 | etot = -14.6424332452132 +224000 ekin = 0.0755095293719489 | erot = 0.348631757026569 | epot = -15.0665745315716 | etot = -14.6424332451731 +225000 ekin = 0.0742120885680923 | erot = 0.332437700423116 | epot = -15.0490830341315 | etot = -14.6424332451403 +226000 ekin = 0.0730063028703669 | erot = 0.320776497496383 | epot = -15.0362160454828 | etot = -14.6424332451161 +227000 ekin = 0.072023814088989 | erot = 0.313889923623787 | epot = -15.0283469828147 | etot = -14.642433245102 +228000 ekin = 0.0713769419944175 | erot = 0.31188394524302 | epot = -15.025694132336 | etot = -14.6424332450985 +229000 ekin = 0.0711526728859894 | erot = 0.314719386436074 | epot = -15.0283053044287 | etot = -14.6424332451066 +230000 ekin = 0.0714080974064438 | erot = 0.322205638587393 | epot = -15.0360469811206 | etot = -14.6424332451268 +231000 ekin = 0.0721675361185073 | erot = 0.333998222200335 | epot = -15.0485990034776 | etot = -14.6424332451588 +232000 ekin = 0.073421602289788 | erot = 0.349601270465542 | epot = -15.0654561179573 | etot = -14.6424332452019 +233000 ekin = 0.0751284397495051 | erot = 0.368376135876568 | epot = -15.0859378208814 | etot = -14.6424332452553 +234000 ekin = 0.0772173235430231 | erot = 0.389557254435346 | epot = -15.1092078232955 | etot = -14.6424332453172 +235000 ekin = 0.0795947059788063 | erot = 0.412276079792834 | epot = -15.1343040311561 | etot = -14.6424332453845 +236000 ekin = 0.0821526186131156 | erot = 0.435593295650787 | epot = -15.1601791597182 | etot = -14.6424332454543 +237000 ekin = 0.084779101422344 | erot = 0.458538653868273 | epot = -15.1857510008135 | etot = -14.6424332455229 +238000 ekin = 0.0873700423841441 | erot = 0.480156759890549 | epot = -15.2099600478608 | etot = -14.6424332455861 +239000 ekin = 0.0898415153120331 | erot = 0.499556095556538 | epot = -15.2318308565087 | etot = -14.6424332456401 +240000 ekin = 0.0921414623518645 | erot = 0.515957735404849 | epot = -15.2505324434381 | etot = -14.6424332456814 +241000 ekin = 0.0942594490127862 | erot = 0.528739776890127 | epot = -15.2654324716098 | etot = -14.6424332457069 +242000 ekin = 0.0962332805866192 | erot = 0.537473606139427 | epot = -15.276140132441 | etot = -14.6424332457149 +243000 ekin = 0.0981515319325858 | erot = 0.541948785982857 | epot = -15.2825335636204 | etot = -14.642433245705 +244000 ekin = 0.100151482350114 | erot = 0.542184479376275 | epot = -15.2847692074041 | etot = -14.6424332456777 +245000 ekin = 0.102412491094951 | erot = 0.538426702319034 | epot = -15.2832724390489 | etot = -14.642433245635 +246000 ekin = 0.105145395544293 | erot = 0.531132085866979 | epot = -15.2787107269906 | etot = -14.6424332455793 +247000 ekin = 0.108578961411821 | erot = 0.52093999420686 | epot = -15.271952201133 | etot = -14.6424332455143 +248000 ekin = 0.112944688754725 | erot = 0.50863565229471 | epot = -15.2640135864931 | etot = -14.6424332454436 +249000 ekin = 0.118461348905719 | erot = 0.495107336752391 | epot = -15.2560019310293 | etot = -14.6424332453712 +250000 ekin = 0.125320510714173 | erot = 0.481300713195434 | epot = -15.2490544692103 | etot = -14.6424332453007 +251000 ekin = 0.133674056956427 | erot = 0.468173145421896 | epot = -15.2442804476139 | etot = -14.6424332452356 +252000 ekin = 0.143624355874461 | erot = 0.456650355971834 | epot = -15.2427079570251 | etot = -14.6424332451788 +253000 ekin = 0.155217400156353 | erot = 0.447587277163379 | epot = -15.2452379224523 | etot = -14.6424332451326 +254000 ekin = 0.168438906846637 | erot = 0.441734376015244 | epot = -15.2526065279605 | etot = -14.6424332450987 +255000 ekin = 0.183213121646734 | erot = 0.439710227351439 | epot = -15.2653565940763 | etot = -14.6424332450781 +256000 ekin = 0.199403908834921 | erot = 0.441980689731424 | epot = -15.283817843638 | etot = -14.6424332450717 +257000 ekin = 0.216817638464824 | erot = 0.448844730303074 | epot = -15.3080956138475 | etot = -14.6424332450796 +258000 ekin = 0.235207399038843 | erot = 0.460426746273175 | epot = -15.3380673904137 | etot = -14.6424332451017 +259000 ekin = 0.254278151369354 | erot = 0.476675120646266 | epot = -15.3733865171527 | etot = -14.6424332451371 +260000 ekin = 0.273692576680278 | erot = 0.497366691704049 | epot = -15.4134925135692 | etot = -14.6424332451849 +261000 ekin = 0.293077534076593 | erot = 0.522116767902341 | epot = -15.4576275472227 | etot = -14.6424332452438 +262000 ekin = 0.312031202024041 | erot = 0.550394247117889 | epot = -15.5048586944538 | etot = -14.6424332453119 +263000 ekin = 0.330131107619666 | erot = 0.58154128199589 | epot = -15.5541056350029 | etot = -14.6424332453873 +264000 ekin = 0.346943319973835 | erot = 0.614796773442864 | epot = -15.6041733388843 | etot = -14.6424332454676 +265000 ekin = 0.36203307825833 | erot = 0.649322794992431 | epot = -15.6537891188012 | etot = -14.6424332455505 +266000 ekin = 0.374977027500473 | erot = 0.684232889055386 | epot = -15.7016431621889 | etot = -14.6424332456331 +267000 ekin = 0.385377045185273 | erot = 0.718621072058621 | epot = -15.7464313629566 | etot = -14.6424332457127 +268000 ekin = 0.392875374680177 | erot = 0.751590369461549 | epot = -15.7868989899282 | etot = -14.6424332457865 +269000 ekin = 0.397170471139152 | erot = 0.782279784272065 | epot = -15.8218835012632 | etot = -14.6424332458519 +270000 ekin = 0.398032662028036 | erot = 0.809888771673587 | epot = -15.8503546796086 | etot = -14.642433245907 +271000 ekin = 0.395318487598681 | erot = 0.833698516709737 | epot = -15.8714502502579 | etot = -14.6424332459495 +272000 ekin = 0.388982474352113 | erot = 0.853089551908481 | epot = -15.8845052722386 | etot = -14.642433245978 +273000 ekin = 0.379085147931406 | erot = 0.867555470405084 | epot = -15.8890738643282 | etot = -14.6424332459917 +274000 ekin = 0.36579632219322 | erot = 0.876712662629334 | epot = -15.8849422308128 | etot = -14.6424332459903 +275000 ekin = 0.349393082921511 | erot = 0.880306121913819 | epot = -15.8721324508092 | etot = -14.6424332459739 +276000 ekin = 0.330252358905648 | erot = 0.878211432148985 | epot = -15.8508970369982 | etot = -14.6424332459435 +277000 ekin = 0.308838461220188 | erot = 0.870433084876957 | epot = -15.8217047919976 | etot = -14.6424332459005 +278000 ekin = 0.285686394604086 | erot = 0.857099294885159 | epot = -15.7852189353358 | etot = -14.6424332458466 +279000 ekin = 0.261382042766412 | erot = 0.838453513181032 | epot = -15.7422688017312 | etot = -14.6424332457837 +280000 ekin = 0.23654047332595 | erot = 0.814842890587961 | epot = -15.6938166096284 | etot = -14.6424332457145 +281000 ekin = 0.211783602608016 | erot = 0.78670403285839 | epot = -15.6409208811076 | etot = -14.6424332456411 +282000 ekin = 0.187718337271894 | erot = 0.754546508157669 | epot = -15.5846980909958 | etot = -14.6424332455662 +283000 ekin = 0.164916115090795 | erot = 0.718934708845181 | epot = -15.5262840694281 | etot = -14.6424332454921 +284000 ekin = 0.143894549221715 | erot = 0.680468811939352 | epot = -15.4667966065823 | etot = -14.6424332454213 +285000 ekin = 0.125101678372295 | erot = 0.639765701847641 | epot = -15.4073006255757 | etot = -14.6424332453557 +286000 ekin = 0.108903164107394 | erot = 0.597440790010453 | epot = -15.3487771994148 | etot = -14.6424332452969 +287000 ekin = 0.0955726645551815 | erot = 0.554091668604978 | epot = -15.2920975784066 | etot = -14.6424332452464 +288000 ekin = 0.0852855448006968 | erot = 0.510284456822097 | epot = -15.2380032468277 | etot = -14.6424332452049 +289000 ekin = 0.07811604131029 | erot = 0.466543535623142 | epot = -15.1870928221065 | etot = -14.6424332451731 +290000 ekin = 0.0740379578618433 | erot = 0.423345127589082 | epot = -15.1398163306018 | etot = -14.6424332451509 +291000 ekin = 0.072928910063375 | erot = 0.381114879437431 | epot = -15.0964770346385 | etot = -14.6424332451377 +292000 ekin = 0.0745780357927571 | erot = 0.340229271737873 | epot = -15.0572405526631 | etot = -14.6424332451325 +293000 ekin = 0.0786969407539254 | erot = 0.301020346548472 | epot = -15.0221505324365 | etot = -14.6424332451341 +294000 ekin = 0.0849334564702411 | erot = 0.263782947588667 | epot = -14.9911496491996 | etot = -14.6424332451407 +295000 ekin = 0.0928875723607584 | erot = 0.228783448806939 | epot = -14.9641042663184 | etot = -14.6424332451507 +296000 ekin = 0.102128697507195 | erot = 0.19626884038738 | epot = -14.9408307830571 | etot = -14.6424332451625 +297000 ekin = 0.112213252496717 | erot = 0.166475068218863 | epot = -14.9211215658901 | etot = -14.6424332451745 +298000 ekin = 0.122701527066801 | erot = 0.139633685446912 | epot = -14.9047684576991 | etot = -14.6424332451854 +299000 ekin = 0.13317279291057 | erot = 0.115976150690173 | epot = -14.8915821887951 | etot = -14.6424332451943 +300000 ekin = 0.143237839707087 | erot = 0.0957354521215326 | epot = -14.8814065370293 | etot = -14.6424332452007 +301000 ekin = 0.152548387988438 | erot = 0.0791450908732747 | epot = -14.8741267240661 | etot = -14.6424332452044 +302000 ekin = 0.160803184299453 | erot = 0.0664357608561943 | epot = -14.8696721903613 | etot = -14.6424332452057 +303000 ekin = 0.167750948486611 | erot = 0.0578302677257495 | epot = -14.868014461417 | etot = -14.6424332452046 +304000 ekin = 0.173190665587053 | erot = 0.0535373136372916 | epot = -14.8691612244265 | etot = -14.6424332452022 +305000 ekin = 0.176969952948865 | erot = 0.0537447402909072 | epot = -14.8731479384385 | etot = -14.6424332451988 +306000 ekin = 0.178982363290529 | erot = 0.0586126977876584 | epot = -14.8800283062732 | etot = -14.642433245195 +307000 ekin = 0.179164502944002 | erot = 0.0682670321056827 | epot = -14.8898647802413 | etot = -14.6424332451916 +308000 ekin = 0.177493763288021 | erot = 0.0827930029186529 | epot = -14.9027200113955 | etot = -14.6424332451889 +309000 ekin = 0.173987301150961 | erot = 0.102229291870645 | epot = -14.9186498382089 | etot = -14.6424332451873 +310000 ekin = 0.168702678647172 | erot = 0.126562162216051 | epot = -14.9376980860502 | etot = -14.642433245187 +311000 ekin = 0.16174029700891 | erot = 0.155719593406526 | epot = -14.9598931356034 | etot = -14.642433245188 +312000 ekin = 0.15324744012492 | erot = 0.189565237977728 | epot = -14.985245923293 | etot = -14.6424332451904 +313000 ekin = 0.14342338999696 | erot = 0.227892126760383 | epot = -15.0137487619518 | etot = -14.6424332451944 +314000 ekin = 0.132524706018464 | erot = 0.270416174780403 | epot = -15.0453741259986 | etot = -14.6424332451998 +315000 ekin = 0.120869409552541 | erot = 0.31676970828902 | epot = -15.0800723630488 | etot = -14.6424332452072 +316000 ekin = 0.108838546104728 | erot = 0.366495437994318 | epot = -15.1177672293161 | etot = -14.642433245217 +317000 ekin = 0.0968734934277246 | erot = 0.419041536809129 | epot = -15.1583482754668 | etot = -14.6424332452299 +318000 ekin = 0.0854675378549793 | erot = 0.47375872576408 | epot = -15.2016595088657 | etot = -14.6424332452467 +319000 ekin = 0.0751507271451901 | erot = 0.529900497448216 | epot = -15.247484469862 | etot = -14.6424332452686 +320000 ekin = 0.0664678443364345 | erot = 0.586627760739854 | epot = -15.2955288503729 | etot = -14.6424332452966 +321000 ekin = 0.0599504590563252 | erot = 0.643019202691537 | epot = -15.3454029070798 | etot = -14.6424332453319 +322000 ekin = 0.0560852142800011 | erot = 0.698088453267024 | epot = -15.3966069129217 | etot = -14.6424332453747 +323000 ekin = 0.0552815181248971 | erot = 0.750808639916102 | epot = -15.4485234034659 | etot = -14.6424332454249 +324000 ekin = 0.057842325520568 | erot = 0.800144112657426 | epot = -15.5004196836595 | etot = -14.6424332454815 +325000 ekin = 0.0639414864634492 | erot = 0.845088070114938 | epot = -15.5514628021208 | etot = -14.6424332455424 +326000 ekin = 0.0736101694210054 | erot = 0.884703689967212 | epot = -15.6007471049934 | etot = -14.6424332456052 +327000 ekin = 0.0867333560896964 | erot = 0.91816541981297 | epot = -15.6473320215697 | etot = -14.642433245667 +328000 ekin = 0.103055779603987 | erot = 0.944796600223873 | epot = -15.6902856255527 | etot = -14.6424332457249 +329000 ekin = 0.12219544617078 | erot = 0.964099781594463 | epot = -15.7287284735416 | etot = -14.6424332457764 +330000 ekin = 0.143662406710238 | erot = 0.975776996237359 | epot = -15.7618726487672 | etot = -14.6424332458196 +331000 ekin = 0.166880785133575 | erot = 0.979738667517989 | epot = -15.7890526985047 | etot = -14.6424332458532 +332000 ekin = 0.191212923969923 | erot = 0.976101405902871 | epot = -15.8097475757491 | etot = -14.6424332458763 +333000 ekin = 0.215985355319577 | erot = 0.965176233539036 | epot = -15.8235948347474 | etot = -14.6424332458887 +334000 ekin = 0.240516656831147 | erot = 0.947449485112495 | epot = -15.8303993878336 | etot = -14.64243324589 +335000 ekin = 0.264146896086235 | erot = 0.923558676868035 | epot = -15.8301388188342 | etot = -14.6424332458799 +336000 ekin = 0.286267467754231 | erot = 0.894265184760612 | epot = -15.8229658983734 | etot = -14.6424332458586 +337000 ekin = 0.306349134750088 | erot = 0.860424939336672 | epot = -15.809207319913 | etot = -14.6424332458262 +338000 ekin = 0.323965497674696 | erot = 0.822957838322753 | epot = -15.7893565817813 | etot = -14.6424332457838 +339000 ekin = 0.338809250788985 | erot = 0.782816380150479 | epot = -15.7640588766724 | etot = -14.6424332457329 +340000 ekin = 0.35069944423374 | erot = 0.740954141303117 | epot = -15.7340868312125 | etot = -14.6424332456757 +341000 ekin = 0.359579293536495 | erot = 0.698295027831847 | epot = -15.700307566983 | etot = -14.6424332456147 +342000 ekin = 0.365505462154926 | erot = 0.655704542034982 | epot = -15.6636432497426 | etot = -14.6424332455527 +343000 ekin = 0.368630832661383 | erot = 0.613964463465552 | epot = -15.6250285416195 | etot = -14.6424332454926 +344000 ekin = 0.369183369589215 | erot = 0.573752273080787 | epot = -15.5853688881069 | etot = -14.6424332454369 +345000 ekin = 0.367443732824289 | erot = 0.535626361233146 | epot = -15.5455033394448 | etot = -14.6424332453874 +346000 ekin = 0.36372393313177 | erot = 0.500017626276193 | epot = -15.5061748047535 | etot = -14.6424332453455 +347000 ekin = 0.358348705277679 | erot = 0.467227585427262 | epot = -15.4680095360169 | etot = -14.642433245312 +348000 ekin = 0.351640582954838 | erot = 0.437432666908102 | epot = -15.4315064951499 | etot = -14.642433245287 +349000 ekin = 0.343909024694815 | erot = 0.410693986169929 | epot = -15.3970362561344 | etot = -14.6424332452696 +350000 ekin = 0.335443435968793 | erot = 0.386971649880727 | epot = -15.3648483311092 | etot = -14.6424332452597 +351000 ekin = 0.326509584093778 | erot = 0.366142474251511 | epot = -15.3350853036005 | etot = -14.6424332452552 +352000 ekin = 0.317348699022207 | erot = 0.34801993040111 | epot = -15.3078018746784 | etot = -14.6424332452551 +353000 ekin = 0.30817846664876 | erot = 0.332375117501944 | epot = -15.2829868294085 | etot = -14.6424332452578 +354000 ekin = 0.299195119854399 | erot = 0.318957598139001 | epot = -15.2605859632553 | etot = -14.6424332452619 +355000 ekin = 0.290575888248862 | erot = 0.307515001370356 | epot = -15.2405241348854 | etot = -14.6424332452662 +356000 ekin = 0.282481160312497 | erot = 0.29781040621721 | epot = -15.2227248117992 | etot = -14.6424332452695 +357000 ekin = 0.275055828993789 | erot = 0.289636664277857 | epot = -15.2071257385429 | etot = -14.6424332452713 +358000 ekin = 0.26842942725494 | erot = 0.282827006912222 | epot = -15.1936896794383 | etot = -14.6424332452711 +359000 ekin = 0.262714810201762 | erot = 0.277261507858003 | epot = -15.1824095633288 | etot = -14.642433245269 +360000 ekin = 0.258005302569436 | erot = 0.272869227748658 | epot = -15.1733077755836 | etot = -14.6424332452655 +361000 ekin = 0.254370400621781 | erot = 0.269626137802017 | epot = -15.1664297836851 | etot = -14.6424332452613 +362000 ekin = 0.251850290178651 | erot = 0.267549186087959 | epot = -15.1618327215239 | etot = -14.6424332452573 +363000 ekin = 0.250449609862751 | erot = 0.266687109597485 | epot = -15.159569964715 | etot = -14.6424332452548 +364000 ekin = 0.250131041863336 | erot = 0.267108788857729 | epot = -15.1596730759762 | etot = -14.6424332452551 +365000 ekin = 0.250809442162066 | erot = 0.268890073928026 | epot = -15.1621327613494 | etot = -14.6424332452593 +366000 ekin = 0.25234731876335 | erot = 0.272100073006091 | epot = -15.1668806370379 | etot = -14.6424332452684 +367000 ekin = 0.254552520178511 | erot = 0.276787886819413 | epot = -15.1737736522811 | etot = -14.6424332452832 +368000 ekin = 0.257178996153298 | erot = 0.282970699523766 | epot = -15.1825829409812 | etot = -14.6424332453042 +369000 ekin = 0.259931424908708 | erot = 0.29062401114344 | epot = -15.1929886813832 | etot = -14.642433245331 +370000 ekin = 0.262474349326632 | erot = 0.299674631814998 | epot = -15.2045822265049 | etot = -14.6424332453633 +371000 ekin = 0.264446209428301 | erot = 0.309996869297344 | epot = -15.2168763241253 | etot = -14.6424332453996 +372000 ekin = 0.265478281861433 | erot = 0.321412142686654 | epot = -15.2293236699864 | etot = -14.6424332454383 +373000 ekin = 0.265218028290041 | erot = 0.333692059448718 | epot = -15.2413433332161 | etot = -14.6424332454774 +374000 ekin = 0.26335572124772 | erot = 0.346564809671271 | epot = -15.2523537764331 | etot = -14.6424332455141 +375000 ekin = 0.259652497500777 | erot = 0.359724567998165 | epot = -15.2618103110451 | etot = -14.6424332455462 +376000 ekin = 0.253967268934319 | erot = 0.372843454384699 | epot = -15.2692439688902 | etot = -14.6424332455711 +377000 ekin = 0.246279333497663 | erot = 0.385585491299193 | epot = -15.2742980703837 | etot = -14.6424332455868 +378000 ekin = 0.236703249874173 | erot = 0.397621906702965 | epot = -15.2767584021691 | etot = -14.642433245592 +379000 ekin = 0.22549275694072 | erot = 0.408647066936832 | epot = -15.2765730694637 | etot = -14.6424332455862 +380000 ekin = 0.213031377534934 | erot = 0.418394279001949 | epot = -15.2738589021069 | etot = -14.64243324557 +381000 ekin = 0.19980887731166 | erot = 0.426650676217107 | epot = -15.2688927990735 | etot = -14.6424332455448 +382000 ekin = 0.186384809014969 | erot = 0.433270396060972 | epot = -15.2620884505889 | etot = -14.642433245513 +383000 ekin = 0.173342616140343 | erot = 0.4381852790555 | epot = -15.2539611406731 | etot = -14.6424332454773 +384000 ekin = 0.161239700828087 | erot = 0.441412371407271 | epot = -15.2450853176757 | etot = -14.6424332454403 +385000 ekin = 0.15055995464474 | erot = 0.443057612556821 | epot = -15.2360508126064 | etot = -14.6424332454049 +386000 ekin = 0.141675129696877 | erot = 0.443315241526503 | epot = -15.2274236165962 | etot = -14.6424332453728 +387000 ekin = 0.134820015696259 | erot = 0.442462667351556 | epot = -15.2197159283931 | etot = -14.6424332453452 +388000 ekin = 0.130083976412379 | erot = 0.44085081351593 | epot = -15.2133680352507 | etot = -14.6424332453224 +389000 ekin = 0.12741857023722 | erot = 0.43889024628032 | epot = -15.2087420618216 | etot = -14.6424332453041 +390000 ekin = 0.126658423092956 | erot = 0.43703370208669 | epot = -15.2061253704692 | etot = -14.6424332452895 +391000 ekin = 0.127550804261056 | erot = 0.435755902066133 | epot = -15.2057399516053 | etot = -14.6424332452781 +392000 ekin = 0.129788752936039 | erot = 0.435531744058152 | epot = -15.2077537422634 | etot = -14.6424332452692 +393000 ekin = 0.133043055316541 | erot = 0.43681406507717 | epot = -15.2122903656559 | etot = -14.6424332452622 +394000 ekin = 0.136989561466299 | erot = 0.440012156509965 | epot = -15.2194349632336 | etot = -14.6424332452574 +395000 ekin = 0.141329833042564 | erot = 0.445472096884898 | epot = -15.2292351751821 | etot = -14.6424332452547 +396000 ekin = 0.145804542777373 | erot = 0.45345976764831 | epot = -15.2416975556805 | etot = -14.6424332452548 +397000 ekin = 0.150200153188676 | erot = 0.464147173461378 | epot = -15.2567805719085 | etot = -14.6424332452585 +398000 ekin = 0.154350089766152 | erot = 0.477602441558481 | epot = -15.2743857765906 | etot = -14.642433245266 +399000 ekin = 0.158131920622366 | erot = 0.493783661155649 | epot = -15.2943488270562 | etot = -14.6424332452782 +400000 ekin = 0.161462056173796 | erot = 0.512536568006325 | epot = -15.3164318694755 | etot = -14.6424332452953 +401000 ekin = 0.164289301181072 | erot = 0.533595989002473 | epot = -15.3403185355012 | etot = -14.6424332453177 +402000 ekin = 0.166588323050693 | erot = 0.556590928839834 | epot = -15.3656124972355 | etot = -14.642433245345 +403000 ekin = 0.168353810379696 | erot = 0.581053183644485 | epot = -15.3918402394011 | etot = -14.6424332453769 +404000 ekin = 0.169595821301193 | erot = 0.606429376023291 | epot = -15.4184584427372 | etot = -14.6424332454127 +405000 ekin = 0.170336578562018 | erot = 0.63209629254071 | epot = -15.444866116554 | etot = -14.6424332454513 +406000 ekin = 0.170608761978812 | erot = 0.65737934451496 | epot = -15.4704213519851 | etot = -14.6424332454913 +407000 ekin = 0.170455178567329 | erot = 0.681573854094723 | epot = -15.4944622781935 | etot = -14.6424332455315 +408000 ekin = 0.169929554809759 | erot = 0.703968692151394 | epot = -15.5163314925311 | etot = -14.64243324557 +409000 ekin = 0.169098093451394 | erot = 0.723871579521683 | epot = -15.5354029185781 | etot = -14.6424332456051 +410000 ekin = 0.168041369040759 | erot = 0.740635137248624 | epot = -15.5511097519242 | etot = -14.6424332456348 +411000 ekin = 0.166856102809036 | erot = 0.753682569971393 | epot = -15.5629719184382 | etot = -14.6424332456577 +412000 ekin = 0.165656359033239 | erot = 0.762531725093238 | epot = -15.5706213297988 | etot = -14.6424332456724 +413000 ekin = 0.164573741711749 | erot = 0.766816218739624 | epot = -15.5738232061291 | etot = -14.6424332456777 +414000 ekin = 0.163756240957875 | erot = 0.766302377571564 | epot = -15.5724918642026 | etot = -14.6424332456732 +415000 ekin = 0.163365479945837 | erot = 0.76090092022446 | epot = -15.5666996458289 | etot = -14.6424332456586 +416000 ekin = 0.16357224009456 | erot = 0.750672586698944 | epot = -15.556678072428 | etot = -14.6424332456345 +417000 ekin = 0.164550286199954 | erot = 0.7358272978906 | epot = -15.5428108296923 | etot = -14.6424332456018 +418000 ekin = 0.166468663393413 | erot = 0.716716857299939 | epot = -15.5256187662552 | etot = -14.6424332455618 +419000 ekin = 0.169482781127082 | erot = 0.693821649098591 | epot = -15.5057376757421 | etot = -14.6424332455164 +420000 ekin = 0.173724722667737 | erot = 0.66773219168281 | epot = -15.4838901598182 | etot = -14.6424332454677 +421000 ekin = 0.179293310761201 | erot = 0.639126725581016 | epot = -15.4608532817598 | etot = -14.6424332454176 +422000 ekin = 0.18624451452154 | erot = 0.608746211198834 | epot = -15.437423971089 | etot = -14.6424332453687 +423000 ekin = 0.194582798147166 | erot = 0.577368165576623 | epot = -15.4143842090466 | etot = -14.6424332453228 +424000 ekin = 0.204253993032127 | erot = 0.545780680985215 | epot = -15.3924679192995 | etot = -14.6424332452822 +425000 ekin = 0.215140228919709 | erot = 0.514757766830984 | epot = -15.3723312409989 | etot = -14.6424332452482 +426000 ekin = 0.227057395200028 | erot = 0.485036881514174 | epot = -15.354527521936 | etot = -14.6424332452218 +427000 ekin = 0.239755526228602 | erot = 0.457299221560653 | epot = -15.3394879929934 | etot = -14.6424332452042 +428000 ekin = 0.252922416271923 | erot = 0.432153058134052 | epot = -15.3275087196016 | etot = -14.6424332451956 +429000 ekin = 0.266190667181531 | erot = 0.410120192007372 | epot = -15.3187441043849 | etot = -14.642433245196 +430000 ekin = 0.279148248287616 | erot = 0.391625457761957 | epot = -15.3132069512549 | etot = -14.6424332452053 +431000 ekin = 0.291352495295092 | erot = 0.376989149810484 | epot = -15.3107748903279 | etot = -14.6424332452223 +432000 ekin = 0.302347287571197 | erot = 0.366422254466197 | epot = -15.311202787284 | etot = -14.6424332452466 +433000 ekin = 0.311682921771834 | erot = 0.360024429012416 | epot = -15.3141405960599 | etot = -14.6424332452756 +434000 ekin = 0.318937954387398 | erot = 0.357784738270779 | epot = -15.3191559379664 | etot = -14.6424332453082 +435000 ekin = 0.323742037714837 | erot = 0.359585207272863 | epot = -15.3257604903308 | etot = -14.6424332453431 +436000 ekin = 0.325798554031316 | erot = 0.365207245305789 | epot = -15.3334390447156 | etot = -14.6424332453785 +437000 ekin = 0.324905697097303 | erot = 0.374340922349983 | epot = -15.3416798648586 | etot = -14.6424332454113 +438000 ekin = 0.320974589858357 | erot = 0.386596930160468 | epot = -15.3500047654588 | etot = -14.64243324544 +439000 ekin = 0.314043077746361 | erot = 0.401520852185505 | epot = -15.3579971753956 | etot = -14.6424332454637 +440000 ekin = 0.304283988020539 | erot = 0.41860913221399 | epot = -15.3653263657148 | etot = -14.6424332454802 +441000 ekin = 0.292006859111611 | erot = 0.437325916193047 | epot = -15.3717660207934 | etot = -14.6424332454888 +442000 ekin = 0.277652365815072 | erot = 0.457119792518877 | epot = -15.3772054038232 | etot = -14.6424332454893 +443000 ekin = 0.261778853590747 | erot = 0.477439412175799 | epot = -15.3816515112488 | etot = -14.6424332454822 +444000 ekin = 0.245040553434245 | erot = 0.497747053376455 | epot = -15.3852208522799 | etot = -14.6424332454692 +445000 ekin = 0.22815726042029 | erot = 0.517529408202492 | epot = -15.3881199140742 | etot = -14.6424332454515 +446000 ekin = 0.211875681729375 | erot = 0.536305196856599 | epot = -15.3906141240179 | etot = -14.6424332454319 +447000 ekin = 0.196923472681452 | erot = 0.553629632753464 | epot = -15.3929863508487 | etot = -14.6424332454138 +448000 ekin = 0.183958277880794 | erot = 0.569096233371 | epot = -15.3954877566523 | etot = -14.6424332454005 +449000 ekin = 0.173515771313211 | erot = 0.582336947151656 | epot = -15.3982859638601 | etot = -14.6424332453953 +450000 ekin = 0.16596236119942 | erot = 0.593021970145928 | epot = -15.4014175767459 | etot = -14.6424332454006 +451000 ekin = 0.161459280835239 | erot = 0.600860851249481 | epot = -15.4047533775022 | etot = -14.6424332454175 +452000 ekin = 0.159944578253891 | erot = 0.605606408076383 | epot = -15.4079842317757 | etot = -14.6424332454454 +453000 ekin = 0.161137653115343 | erot = 0.607062496368097 | epot = -15.410633394965 | etot = -14.6424332454815 +454000 ekin = 0.164567591513362 | erot = 0.605095779306141 | epot = -15.4120966163413 | etot = -14.6424332455218 +455000 ekin = 0.169622334209561 | erot = 0.599650455421321 | epot = -15.4117060351916 | etot = -14.6424332455607 +456000 ekin = 0.175611802350685 | erot = 0.590763702894581 | epot = -15.4088087508385 | etot = -14.6424332455932 +457000 ekin = 0.181835621982265 | erot = 0.578578749363229 | epot = -15.40284761696 | etot = -14.6424332456146 +458000 ekin = 0.187645727030889 | erot = 0.563352302649372 | epot = -15.3934312753016 | etot = -14.6424332456214 +459000 ekin = 0.192495880384907 | erot = 0.54545371714964 | epot = -15.380382843147 | etot = -14.6424332456124 +460000 ekin = 0.195973381637234 | erot = 0.525354597712022 | epot = -15.3637612249374 | etot = -14.6424332455881 +461000 ekin = 0.197811920991222 | erot = 0.503609203464283 | epot = -15.3438543700064 | etot = -14.6424332455509 +462000 ekin = 0.197887724919133 | erot = 0.480827560284776 | epot = -15.3211485307076 | etot = -14.6424332455037 +463000 ekin = 0.196203198485172 | erot = 0.457644248439133 | epot = -15.2962806923751 | etot = -14.6424332454508 +464000 ekin = 0.192863034125905 | erot = 0.434686220431894 | epot = -15.2699824999537 | etot = -14.6424332453959 +465000 ekin = 0.188047435822221 | erot = 0.412542760094015 | epot = -15.2430234412586 | etot = -14.6424332453423 +466000 ekin = 0.181986107552773 | erot = 0.39174001067487 | epot = -15.2161593635207 | etot = -14.642433245293 +467000 ekin = 0.174935400197984 | erot = 0.372721626737719 | epot = -15.1900902721857 | etot = -14.64243324525 +468000 ekin = 0.167159826102143 | erot = 0.355836258353913 | epot = -15.1654293296704 | etot = -14.6424332452144 +469000 ekin = 0.158918218022589 | erot = 0.34133189076746 | epot = -15.1426833539768 | etot = -14.6424332451868 +470000 ekin = 0.150454185653206 | erot = 0.329356584635659 | epot = -15.1222440154559 | etot = -14.642433245167 +471000 ekin = 0.141990180749416 | erot = 0.319964871778407 | epot = -15.1043882976824 | etot = -14.6424332451545 +472000 ekin = 0.13372435386821 | erot = 0.313128906246327 | epot = -15.089286505263 | etot = -14.6424332451484 +473000 ekin = 0.12582939810187 | erot = 0.308753392325055 | epot = -15.0770160355743 | etot = -14.6424332451474 +474000 ekin = 0.118452666363187 | erot = 0.306693264414364 | epot = -15.0675791759277 | etot = -14.6424332451502 +475000 ekin = 0.111716976218892 | erot = 0.306773053291038 | epot = -15.0609232746652 | etot = -14.6424332451553 +476000 ekin = 0.105721655633223 | erot = 0.308806833537935 | epot = -15.0569617343327 | etot = -14.6424332451616 +477000 ekin = 0.100543523675713 | erot = 0.312617617130682 | epot = -15.055594385974 | etot = -14.6424332451676 +478000 ekin = 0.0962376398644524 | erot = 0.31805505563592 | epot = -15.0567259406729 | etot = -14.6424332451726 +479000 ekin = 0.0928377950023796 | erot = 0.325010357031072 | epot = -15.0602813972091 | etot = -14.6424332451757 +480000 ekin = 0.0903568546344123 | erot = 0.333427427764652 | epot = -15.0662175275756 | etot = -14.6424332451766 +481000 ekin = 0.0887871989354825 | erot = 0.343309423711621 | epot = -15.074529867822 | etot = -14.6424332451749 +482000 ekin = 0.0881016191313879 | erot = 0.354720133059457 | epot = -15.085254997362 | etot = -14.6424332451711 +483000 ekin = 0.0882551127429667 | erot = 0.367779908275293 | epot = -15.0984682661837 | etot = -14.6424332451655 +484000 ekin = 0.0891880440123837 | erot = 0.382656193510863 | epot = -15.1142774826819 | etot = -14.6424332451586 +485000 ekin = 0.0908310739090695 | erot = 0.399549033149904 | epot = -15.1328133522102 | etot = -14.6424332451512 +486000 ekin = 0.0931120890965809 | erot = 0.418672269926982 | epot = -15.1542176041678 | etot = -14.6424332451442 +487000 ekin = 0.0959650526362282 | erot = 0.440231422324969 | epot = -15.1786297200997 | etot = -14.6424332451385 +488000 ekin = 0.09934026138313 | erot = 0.464399451388414 | epot = -15.2061729579063 | etot = -14.6424332451348 +489000 ekin = 0.103214957393528 | erot = 0.491291775407016 | epot = -15.2369399779348 | etot = -14.6424332451343 +490000 ekin = 0.107602676592561 | erot = 0.520941965501655 | epot = -15.2709778872321 | etot = -14.6424332451379 +491000 ekin = 0.112559247659633 | erot = 0.553279563919971 | epot = -15.3082720567263 | etot = -14.6424332451467 +492000 ekin = 0.118183136718381 | erot = 0.588111425310919 | epot = -15.3487278071915 | etot = -14.6424332451622 +493000 ekin = 0.124608040121107 | erot = 0.625107908280808 | epot = -15.3921491935878 | etot = -14.6424332451858 +494000 ekin = 0.131986393307421 | erot = 0.663795156036237 | epot = -15.4382147945631 | etot = -14.6424332452194 +495000 ekin = 0.140463823895351 | erot = 0.703554605722113 | epot = -15.4864516748821 | etot = -14.6424332452647 +496000 ekin = 0.150146408031555 | erot = 0.743630741562816 | epot = -15.5362103949171 | etot = -14.6424332453228 +497000 ekin = 0.161064579067727 | erot = 0.783147917316502 | epot = -15.5866457417786 | etot = -14.6424332453944 +498000 ekin = 0.173139219154636 | erot = 0.821136754971001 | epot = -15.6367092196045 | etot = -14.6424332454789 +499000 ekin = 0.186156317831577 | erot = 0.856570103854305 | epot = -15.6851596672597 | etot = -14.6424332455738 +500000 ekin = 0.199756195068125 | erot = 0.888407758271075 | epot = -15.7305971990145 | etot = -14.6424332456753 +501000 ekin = 0.213441517837528 | erot = 0.915648078729389 | epot = -15.7715228423447 | etot = -14.6424332457778 +502000 ekin = 0.226605416599141 | erot = 0.93738343364528 | epot = -15.8064220961188 | etot = -14.6424332458744 +503000 ekin = 0.238577508979596 | erot = 0.952855183120654 | epot = -15.833865938058 | etot = -14.6424332459578 +504000 ekin = 0.24868234701908 | erot = 0.961503066783773 | epot = -15.852618659824 | etot = -14.6424332460212 +505000 ekin = 0.256302488972939 | erot = 0.96300365636181 | epot = -15.8617393913938 | etot = -14.6424332460591 +506000 ekin = 0.26093758314799 | erot = 0.957293217915516 | epot = -15.8606640471316 | etot = -14.6424332460681 +507000 ekin = 0.262251679303339 | erot = 0.944571918253385 | epot = -15.8492568436041 | etot = -14.6424332460474 +508000 ekin = 0.260103184115661 | erot = 0.92528856492912 | epot = -15.8278249950432 | etot = -14.6424332459984 +509000 ekin = 0.254554875284732 | erot = 0.900107536932478 | epot = -15.7970956581425 | etot = -14.6424332459253 +510000 ekin = 0.245864483352381 | erot = 0.86986171798002 | epot = -15.7581594471659 | etot = -14.6424332458335 +511000 ekin = 0.234458914530907 | erot = 0.835496660121178 | epot = -15.7123888203816 | etot = -14.6424332457296 +512000 ekin = 0.220896820243755 | erot = 0.798011684060757 | epot = -15.6613417499247 | etot = -14.6424332456202 +513000 ekin = 0.205824805091356 | erot = 0.758403224573394 | epot = -15.6066612751765 | etot = -14.6424332455118 +514000 ekin = 0.189932244119312 | erot = 0.717614706855625 | epot = -15.5499801963846 | etot = -14.6424332454096 +515000 ekin = 0.173908748202557 | erot = 0.676495918868222 | epot = -15.4928379123889 | etot = -14.6424332453181 +516000 ekin = 0.158407108511411 | erot = 0.63577351602134 | epot = -15.4366138697731 | etot = -14.6424332452404 +517000 ekin = 0.144013350185933 | erot = 0.596033149114553 | epot = -15.3824797444789 | etot = -14.6424332451784 +518000 ekin = 0.131224514119668 | erot = 0.55771282568585 | epot = -15.3313705849382 | etot = -14.6424332451327 +519000 ekin = 0.120434042407116 | erot = 0.521106495595107 | epot = -15.2839737831051 | etot = -14.6424332451028 +520000 ekin = 0.111924165177635 | erot = 0.486376443197646 | epot = -15.240733853463 | etot = -14.6424332450877 +521000 ekin = 0.105864424816456 | erot = 0.453572806058813 | epot = -15.2018704759605 | etot = -14.6424332450853 +522000 ekin = 0.102315362067633 | erot = 0.422658367130362 | epot = -15.1674069742913 | etot = -14.6424332450933 +523000 ekin = 0.101236366465094 | erot = 0.393536647096269 | epot = -15.1372062586706 | etot = -14.6424332451092 +524000 ekin = 0.102496717236358 | erot = 0.366081244307823 | epot = -15.1110112066744 | etot = -14.6424332451302 +525000 ekin = 0.105888887335355 | erot = 0.340164343214516 | epot = -15.0884864757035 | etot = -14.6424332451536 +526000 ekin = 0.111143247849968 | erot = 0.315682368378613 | epot = -15.0692588614059 | etot = -14.6424332451774 +527000 ekin = 0.117943398961207 | erot = 0.292576937806905 | epot = -15.0529535819675 | etot = -14.6424332451994 +528000 ekin = 0.125941474254371 | erot = 0.270849598243589 | epot = -15.0392243177162 | etot = -14.6424332452183 +529000 ekin = 0.134772916008756 | erot = 0.250569317238961 | epot = -15.0277754784808 | etot = -14.642433245233 +530000 ekin = 0.144070383401965 | erot = 0.231872340651302 | epot = -15.0183759692967 | etot = -14.6424332452434 +531000 ekin = 0.153476601968781 | erot = 0.214954741433939 | epot = -15.0108645886523 | etot = -14.6424332452495 +532000 ekin = 0.162656054076991 | erot = 0.200058697647332 | epot = -15.0051479969763 | etot = -14.642433245252 +533000 ekin = 0.171305419079578 | erot = 0.18745414318241 | epot = -15.0011928075133 | etot = -14.6424332452513 +534000 ekin = 0.179162595538559 | erot = 0.177417842692309 | epot = -14.9990136834797 | etot = -14.6424332452488 +535000 ekin = 0.186014006484955 | erot = 0.17021209444076 | epot = -14.9986593461708 | etot = -14.6424332452451 +536000 ekin = 0.191699759238898 | erot = 0.166065149224471 | epot = -15.0001981537044 | etot = -14.642433245241 +537000 ekin = 0.196116169930243 | erot = 0.165155084977473 | epot = -15.003704500145 | etot = -14.6424332452373 +538000 ekin = 0.199215220532696 | erot = 0.167598364569312 | epot = -15.0092468303365 | etot = -14.6424332452345 +539000 ekin = 0.20100070966893 | erot = 0.173443713615195 | epot = -15.0168776685174 | etot = -14.6424332452333 +540000 ekin = 0.201521164037735 | erot = 0.182671367030132 | epot = -15.0266257763018 | etot = -14.6424332452339 +541000 ekin = 0.200859940141596 | erot = 0.195197211440065 | epot = -15.0384903968184 | etot = -14.6424332452368 +542000 ekin = 0.199123298889485 | erot = 0.210880936221535 | epot = -15.0524374803529 | etot = -14.6424332452419 +543000 ekin = 0.196427519384798 | erot = 0.229537017788165 | epot = -15.0683977824221 | etot = -14.6424332452492 +544000 ekin = 0.192886294946265 | erot = 0.25094720200201 | epot = -15.0862667422075 | etot = -14.6424332452593 +545000 ekin = 0.188599710888656 | erot = 0.274873110236005 | epot = -15.1059060663961 | etot = -14.6424332452715 +546000 ekin = 0.18364604524401 | erot = 0.301067663120887 | epot = -15.1271469536507 | etot = -14.6424332452858 +547000 ekin = 0.178077473819964 | erot = 0.329284179376543 | epot = -15.1497948984983 | etot = -14.6424332453018 +548000 ekin = 0.171920510268456 | erot = 0.359282253787671 | epot = -15.1736360093753 | etot = -14.6424332453191 +549000 ekin = 0.165181670578856 | erot = 0.390829837836003 | epot = -15.1984447537518 | etot = -14.6424332453369 +550000 ekin = 0.15785840865594 | erot = 0.423701326923092 | epot = -15.2239929809337 | etot = -14.6424332453547 +551000 ekin = 0.149954809005835 | erot = 0.457671882722257 | epot = -15.2500599370996 | etot = -14.6424332453715 +552000 ekin = 0.141500835822419 | erot = 0.492508662666464 | epot = -15.2764427438757 | etot = -14.6424332453869 +553000 ekin = 0.132573145480449 | erot = 0.527960055130273 | epot = -15.3029664460107 | etot = -14.6424332453999 +554000 ekin = 0.123314645146749 | erot = 0.563744383275372 | epot = -15.3294922738325 | etot = -14.6424332454104 +555000 ekin = 0.113949270900195 | erot = 0.599539792628959 | epot = -15.3559223089471 | etot = -14.642433245418 +556000 ekin = 0.104788088804118 | erot = 0.634977129568407 | epot = -15.3821984637958 | etot = -14.6424332454232 +557000 ekin = 0.0962230654738397 | erot = 0.669637513728588 | epot = -15.4082938246296 | etot = -14.6424332454272 +558000 ekin = 0.0887059614381524 | erot = 0.703055990484034 | epot = -15.4341951973535 | etot = -14.6424332454313 +559000 ekin = 0.0827118847692362 | erot = 0.734732129426798 | epot = -15.4598772596337 | etot = -14.6424332454377 +560000 ekin = 0.0786899547209647 | erot = 0.764147748400966 | epot = -15.4852709485704 | etot = -14.6424332454485 +561000 ekin = 0.0770067720584792 | erot = 0.790791153077553 | epot = -15.5102311706015 | etot = -14.6424332454654 +562000 ekin = 0.0778911706718854 | erot = 0.814186471630276 | epot = -15.5345108877916 | etot = -14.6424332454895 +563000 ekin = 0.0813901113631692 | erot = 0.833925925483943 | epot = -15.5577492823672 | etot = -14.6424332455201 +564000 ekin = 0.0873448530183735 | erot = 0.849702302566485 | epot = -15.5794804011401 | etot = -14.6424332455553 +565000 ekin = 0.0953935152513606 | erot = 0.861338569497979 | epot = -15.5991653303409 | etot = -14.6424332455915 +566000 ekin = 0.105001366117363 | erot = 0.868811531658242 | epot = -15.6162461434002 | etot = -14.6424332456246 +567000 ekin = 0.11551478920907 | erot = 0.872266750929345 | epot = -15.6302147857879 | etot = -14.6424332456494 +568000 ekin = 0.126230320989268 | erot = 0.872022546762513 | epot = -15.6406861134138 | etot = -14.642433245662 +569000 ekin = 0.13646757520452 | erot = 0.868561781939776 | epot = -15.6474626028035 | etot = -14.6424332456592 +570000 ekin = 0.145634823228517 | erot = 0.862511177264942 | epot = -15.6505792461335 | etot = -14.6424332456401 +571000 ekin = 0.153278250259444 | erot = 0.85460899135856 | epot = -15.6503204872235 | etot = -14.6424332456055 +572000 ekin = 0.159109636953228 | erot = 0.845662918619192 | epot = -15.6472058011307 | etot = -14.6424332455583 +573000 ekin = 0.163011362016512 | erot = 0.836500892322368 | epot = -15.6419454998419 | etot = -14.642433245503 +574000 ekin = 0.165021239079037 | erot = 0.827918058207513 | epot = -15.6353725427317 | etot = -14.6424332454451 +575000 ekin = 0.165302195907189 | erot = 0.820623479706097 | epot = -15.6283589210035 | etot = -14.6424332453902 +576000 ekin = 0.164102988099436 | erot = 0.815190165400348 | epot = -15.6217263988437 | etot = -14.642433245344 +577000 ekin = 0.161716152385033 | erot = 0.812011817945282 | epot = -15.6161612156414 | etot = -14.6424332453111 +578000 ekin = 0.158438569369342 | erot = 0.811269345694562 | epot = -15.6121411603589 | etot = -14.642433245295 +579000 ekin = 0.154538688866582 | erot = 0.812909695779756 | epot = -15.609881629944 | etot = -14.6424332452977 +580000 ekin = 0.150232988451456 | erot = 0.816638977239882 | epot = -15.6093052110108 | etot = -14.6424332453195 +581000 ekin = 0.145672809811769 | erot = 0.821931135408107 | epot = -15.610037190579 | etot = -14.6424332453591 +582000 ekin = 0.140941476788221 | erot = 0.828052590347089 | epot = -15.6114273125489 | etot = -14.6424332454136 +583000 ekin = 0.136060602595884 | erot = 0.834102246891801 | epot = -15.6125960949663 | etot = -14.6424332454786 +584000 ekin = 0.131003759893416 | erot = 0.839065139153076 | epot = -15.6125021445954 | etot = -14.6424332455489 +585000 ekin = 0.125715216480047 | erot = 0.841876757443314 | epot = -15.610025219542 | etot = -14.6424332456187 +586000 ekin = 0.120131224766283 | erot = 0.841493945660697 | epot = -15.6040584161089 | etot = -14.6424332456819 +587000 ekin = 0.114201380569862 | erot = 0.836967317747552 | epot = -15.5936019440503 | etot = -14.6424332457329 +588000 ekin = 0.107907808224941 | erot = 0.82750959597709 | epot = -15.577850649969 | etot = -14.642433245767 +589000 ekin = 0.101280337908465 | erot = 0.812554260667714 | epot = -15.5562678443569 | etot = -14.6424332457808 +590000 ekin = 0.0944063548781498 | erot = 0.791799488415112 | epot = -15.5286390890655 | etot = -14.6424332457722 +591000 ekin = 0.0874345511051164 | erot = 0.765233519218438 | epot = -15.4951013160648 | etot = -14.6424332457413 +592000 ekin = 0.0805723392090151 | erot = 0.733139214281057 | epot = -15.4561447991796 | etot = -14.6424332456895 +593000 ekin = 0.0740771594091624 | erot = 0.696077455345293 | epot = -15.4125878603745 | etot = -14.6424332456201 +594000 ekin = 0.0682423089615835 | erot = 0.654850963355498 | epot = -15.3655265178546 | etot = -14.6424332455375 +595000 ekin = 0.0633782539035135 | erot = 0.610451848321739 | epot = -15.3162633476725 | etot = -14.6424332454472 +596000 ekin = 0.0597906540673872 | erot = 0.563997548399991 | epot = -15.2662214478226 | etot = -14.6424332453552 +597000 ekin = 0.0577565493651072 | erot = 0.516660644083797 | epot = -15.2168504387165 | etot = -14.6424332452676 +598000 ekin = 0.0575003158564822 | erot = 0.469598294353737 | epot = -15.1695318554 | etot = -14.6424332451897 +599000 ekin = 0.0591710965315271 | erot = 0.423886769451641 | epot = -15.1254911111098 | etot = -14.6424332451266 +600000 ekin = 0.0628234356919084 | erot = 0.380465849282374 | epot = -15.085722530056 | etot = -14.6424332450817 +601000 ekin = 0.0684027903404234 | erot = 0.340096852290236 | epot = -15.0509328876879 | etot = -14.6424332450572 +602000 ekin = 0.0757374499151454 | erot = 0.303336891510158 | epot = -15.0215075864789 | etot = -14.6424332450536 +603000 ekin = 0.0845381560125067 | erot = 0.270530726253859 | epot = -14.9975021273365 | etot = -14.6424332450701 +604000 ekin = 0.0944063594091286 | erot = 0.241820347964902 | epot = -14.9786599524778 | etot = -14.6424332451038 +605000 ekin = 0.10485156246129 | erot = 0.217171224792453 | epot = -14.9644560324042 | etot = -14.6424332451505 +606000 ekin = 0.115317556389963 | erot = 0.19641293035746 | epot = -14.9541637319522 | etot = -14.6424332452047 +607000 ekin = 0.125216580352814 | erot = 0.179290709848685 | epot = -14.9469405354619 | etot = -14.6424332452604 +608000 ekin = 0.133969542489555 | erot = 0.165523445158836 | epot = -14.9419262329593 | etot = -14.6424332453109 +609000 ekin = 0.141049537027034 | erot = 0.154862582266178 | epot = -14.9383453646431 | etot = -14.6424332453499 +610000 ekin = 0.146025095174092 | erot = 0.1471460408894 | epot = -14.9356043814358 | etot = -14.6424332453723 +611000 ekin = 0.148599079333654 | erot = 0.142341118194537 | epot = -14.9333734429025 | etot = -14.6424332453743 +612000 ekin = 0.148639027540038 | erot = 0.140571068728109 | epot = -14.9316433416225 | etot = -14.6424332453543 +613000 ekin = 0.146195193891189 | erot = 0.14212144139606 | epot = -14.9307498806004 | etot = -14.6424332453132 +614000 ekin = 0.141503544703117 | erot = 0.147424293659367 | epot = -14.9313610836164 | etot = -14.6424332452539 +615000 ekin = 0.134972482667994 | erot = 0.157020849768205 | epot = -14.9344265776182 | etot = -14.642433245182 +616000 ekin = 0.127153892886345 | erot = 0.171505679771382 | epot = -14.9410928177621 | etot = -14.6424332451044 +617000 ekin = 0.118700960496639 | erot = 0.191457667913243 | epot = -14.9525918734392 | etot = -14.6424332450293 +618000 ekin = 0.110316794781978 | erot = 0.217364584488656 | epot = -14.9701146242355 | etot = -14.6424332449648 +619000 ekin = 0.102698942666746 | erot = 0.249548776229802 | epot = -14.9946809638153 | etot = -14.6424332449188 +620000 ekin = 0.0964852203328029 | erot = 0.28810131748882 | epot = -15.0270197827189 | etot = -14.6424332448972 +621000 ekin = 0.0922059091543824 | erot = 0.332831044361685 | epot = -15.0674701984207 | etot = -14.6424332449047 +622000 ekin = 0.0902463647122828 | erot = 0.383233451857076 | epot = -15.1159130615124 | etot = -14.6424332449431 +623000 ekin = 0.0908226920728038 | erot = 0.438482716259981 | epot = -15.1717386533448 | etot = -14.642433245012 +624000 ekin = 0.0939716062548715 | erot = 0.497448307331879 | epot = -15.2338531586956 | etot = -14.6424332451088 +625000 ekin = 0.0995541611252495 | erot = 0.55873588677621 | epot = -15.3007232931297 | etot = -14.6424332452283 +626000 ekin = 0.107271859328467 | erot = 0.620750477447864 | epot = -15.37045558214 | etot = -14.6424332453637 +627000 ekin = 0.116692826740179 | erot = 0.681778220892588 | epot = -15.4409042931397 | etot = -14.642433245507 +628000 ekin = 0.127285245275851 | erot = 0.740081431761277 | epot = -15.5097999226863 | etot = -14.6424332456492 +629000 ekin = 0.138455039155779 | erot = 0.794000196762996 | epot = -15.5748884817003 | etot = -14.6424332457815 +630000 ekin = 0.14958484293864 | erot = 0.842052640233787 | epot = -15.6340707290682 | etot = -14.6424332458958 +631000 ekin = 0.160071499854153 | erot = 0.883025442872994 | epot = -15.6855301887124 | etot = -14.6424332459852 +632000 ekin = 0.169359720293479 | erot = 0.916046503422886 | epot = -15.7278394697615 | etot = -14.6424332460451 +633000 ekin = 0.176970053692838 | erot = 0.940632922938759 | epot = -15.7600362227044 | etot = -14.6424332460728 +634000 ekin = 0.18251996128985 | erot = 0.956709735133355 | epot = -15.7816629424915 | etot = -14.6424332460683 +635000 ekin = 0.185737466035171 | erot = 0.964597760207225 | epot = -15.7927684722762 | etot = -14.6424332460338 +636000 ekin = 0.186467519302491 | erot = 0.964972204258569 | epot = -15.7938729695347 | etot = -14.6424332459737 +637000 ekin = 0.184671774603369 | erot = 0.958796660379843 | epot = -15.7859016808768 | etot = -14.6424332458936 +638000 ekin = 0.18042282577668 | erot = 0.947239527077098 | epot = -15.770095598654 | etot = -14.6424332458002 +639000 ekin = 0.173894119063272 | erot = 0.931581224200833 | epot = -15.7479085889646 | etot = -14.6424332457005 +640000 ekin = 0.165346701826059 | erot = 0.913120838758217 | epot = -15.720900786185 | etot = -14.6424332456007 +641000 ekin = 0.155113786101867 | erot = 0.893090060094414 | epot = -15.6906370917029 | etot = -14.6424332455066 +642000 ekin = 0.143583869242346 | erot = 0.872580710310524 | epot = -15.6585978249756 | etot = -14.6424332454227 +643000 ekin = 0.131182953687712 | erot = 0.85249016805802 | epot = -15.626106367098 | etot = -14.6424332453522 +644000 ekin = 0.118356305759397 | erot = 0.833486853993089 | epot = -15.5942764050497 | etot = -14.6424332452972 +645000 ekin = 0.105550209083444 | erot = 0.815995971214604 | epot = -15.5639794255564 | etot = -14.6424332452583 +646000 ekin = 0.0931942744180207 | erot = 0.800204061931992 | epot = -15.5358315815853 | etot = -14.6424332452353 +647000 ekin = 0.0816850001788838 | erot = 0.786079744440617 | epot = -15.5101979898464 | etot = -14.6424332452269 +648000 ekin = 0.0713713598428998 | erot = 0.773407243191854 | epot = -15.4872118482658 | etot = -14.6424332452311 +649000 ekin = 0.0625431628711437 | erot = 0.761828976528577 | epot = -15.466805384645 | etot = -14.6424332452453 +650000 ekin = 0.0554227735501042 | erot = 0.750893453411344 | epot = -15.4487494722283 | etot = -14.6424332452669 +651000 ekin = 0.0501605027659902 | erot = 0.740104978445366 | epot = -15.4326987265041 | etot = -14.6424332452927 +652000 ekin = 0.0468336713668948 | erot = 0.728972100417369 | epot = -15.4182390171042 | etot = -14.64243324532 +653000 ekin = 0.0454490492583012 | erot = 0.71705228594169 | epot = -15.4049345805459 | etot = -14.6424332453459 +654000 ekin = 0.0459481524956013 | erot = 0.703990869780751 | epot = -15.3923722676445 | etot = -14.6424332453682 +655000 ekin = 0.0482147495301563 | erot = 0.689552835103781 | epot = -15.3802008300186 | etot = -14.6424332453846 +656000 ekin = 0.052083876127999 | erot = 0.6736463327468 | epot = -15.3681634542687 | etot = -14.6424332453939 +657000 ekin = 0.0573516620867098 | erot = 0.656337023113139 | epot = -15.3561219305948 | etot = -14.6424332453949 +658000 ekin = 0.0637853134946659 | erot = 0.637852348218005 | epot = -15.3440709071003 | etot = -14.6424332453876 +659000 ekin = 0.0711326702887129 | erot = 0.618574815847064 | epot = -15.3321407315083 | etot = -14.6424332453725 +660000 ekin = 0.0791308828116024 | erot = 0.599023454708815 | epot = -15.3205875828713 | etot = -14.6424332453509 +661000 ekin = 0.0875139366244679 | erot = 0.579822939748233 | epot = -15.3097701216978 | etot = -14.6424332453251 +662000 ekin = 0.0960190004205311 | erot = 0.561660610348993 | epot = -15.3001128560677 | etot = -14.6424332452982 +663000 ekin = 0.104391848885269 | erot = 0.54523274605647 | epot = -15.2920578402154 | etot = -14.6424332452737 +664000 ekin = 0.112391863389534 | erot = 0.531182949320087 | epot = -15.286008057965 | etot = -14.6424332452554 +665000 ekin = 0.119797262719802 | erot = 0.520037124798746 | epot = -15.2822676327654 | etot = -14.6424332452468 +666000 ekin = 0.126411190061237 | erot = 0.512141060962394 | epot = -15.2809854962748 | etot = -14.6424332452511 +667000 ekin = 0.132069035722096 | erot = 0.507607681730268 | epot = -15.2821099627224 | etot = -14.64243324527 +668000 ekin = 0.13664691453854 | erot = 0.506281315754884 | epot = -15.2853614755972 | etot = -14.6424332453038 +669000 ekin = 0.140070616008884 | erot = 0.507725566171511 | epot = -15.2902294275315 | etot = -14.6424332453511 +670000 ekin = 0.142323740902266 | erot = 0.511239425097731 | epot = -15.2959964114084 | etot = -14.6424332454084 +671000 ekin = 0.143453306298606 | erot = 0.515903234043229 | epot = -15.3017897858128 | etot = -14.642433245471 +672000 ekin = 0.143571012728166 | erot = 0.520652256715664 | epot = -15.3066565149767 | etot = -14.6424332455328 +673000 ekin = 0.142848733833156 | erot = 0.52437156335394 | epot = -15.3096535427749 | etot = -14.6424332455878 +674000 ekin = 0.1415076132746 | erot = 0.526002362927187 | epot = -15.3099432218319 | etot = -14.6424332456301 +675000 ekin = 0.13980130282334 | erot = 0.524647629020819 | epot = -15.3068821774991 | etot = -14.6424332456549 +676000 ekin = 0.137995095209388 | erot = 0.519664439037725 | epot = -15.3000927799067 | etot = -14.6424332456596 +677000 ekin = 0.136343677284998 | erot = 0.510732098514415 | epot = -15.2895090214424 | etot = -14.642433245643 +678000 ekin = 0.135070664123473 | erot = 0.497888575253319 | epot = -15.2753924849829 | etot = -14.6424332456061 +679000 ekin = 0.134352810446714 | erot = 0.481532294129922 | epot = -15.2583183501282 | etot = -14.6424332455516 +680000 ekin = 0.134310862658442 | erot = 0.462390968603332 | epot = -15.2391350767452 | etot = -14.6424332454834 +681000 ekin = 0.135007638926465 | erot = 0.441462941783532 | epot = -15.2189038261164 | etot = -14.6424332454064 +682000 ekin = 0.136452461528359 | erot = 0.419938865037162 | epot = -15.1988245718911 | etot = -14.6424332453256 +683000 ekin = 0.138609887401901 | erot = 0.399112293315355 | epot = -15.1801554259633 | etot = -14.642433245246 +684000 ekin = 0.141410065652158 | erot = 0.380287181762659 | epot = -15.1641304925878 | etot = -14.642433245173 +685000 ekin = 0.144758102725849 | erot = 0.364688846299896 | epot = -15.1518801941367 | etot = -14.6424332451109 +686000 ekin = 0.148540467122542 | erot = 0.353383275614958 | epot = -15.1443569878014 | etot = -14.6424332450639 +687000 ekin = 0.152627512101174 | erot = 0.347208212231079 | epot = -15.1422689693677 | etot = -14.6424332450355 +688000 ekin = 0.156872371009907 | erot = 0.346718408270883 | epot = -15.1460240243093 | etot = -14.6424332450285 +689000 ekin = 0.161107527975576 | erot = 0.352146941114484 | epot = -15.1556877141346 | etot = -14.6424332450445 +690000 ekin = 0.165141087380535 | erot = 0.363384304940302 | epot = -15.1709586374048 | etot = -14.642433245084 +691000 ekin = 0.16875504264806 | erot = 0.379976931153832 | epot = -15.1911652189475 | etot = -14.6424332451456 +692000 ekin = 0.171707649701815 | erot = 0.401146558394006 | epot = -15.2152874533222 | etot = -14.6424332452264 +693000 ekin = 0.173741393440444 | erot = 0.425831232783773 | epot = -15.2420058715459 | etot = -14.6424332453217 +694000 ekin = 0.174597110621473 | erot = 0.452747528134232 | epot = -15.2697778841809 | etot = -14.6424332454252 +695000 ekin = 0.174033757468432 | erot = 0.480471830915669 | epot = -15.2969388339132 | etot = -14.6424332455291 +696000 ekin = 0.171852263360605 | erot = 0.507536398150921 | epot = -15.3218219071368 | etot = -14.6424332456253 +697000 ekin = 0.167921065286616 | erot = 0.532533688685243 | epot = -15.3428879996772 | etot = -14.6424332457054 +698000 ekin = 0.162200409472727 | erot = 0.55422061991701 | epot = -15.3588542751519 | etot = -14.6424332457621 +699000 ekin = 0.15476241571153 | erot = 0.5716133610199 | epot = -15.3688090225212 | etot = -14.6424332457897 +700000 ekin = 0.14580423000504 | erot = 0.584063387080082 | epot = -15.3723008628698 | etot = -14.6424332457847 +701000 ekin = 0.135652269555348 | erot = 0.591306922713837 | epot = -15.3693924380155 | etot = -14.6424332457463 +702000 ekin = 0.124756460204831 | erot = 0.59348246434204 | epot = -15.3606721702235 | etot = -14.6424332456766 +703000 ekin = 0.113674325949313 | erot = 0.591114401850656 | epot = -15.3472219733804 | etot = -14.6424332455805 +704000 ekin = 0.10304567594439 | erot = 0.585064323190966 | epot = -15.3305432446002 | etot = -14.6424332454648 +705000 ekin = 0.0935593581958762 | erot = 0.576454826529771 | epot = -15.3124474300639 | etot = -14.6424332453383 +706000 ekin = 0.0859140824287833 | erot = 0.566573150252444 | epot = -15.2949204778916 | etot = -14.6424332452103 +707000 ekin = 0.0807756759567746 | erot = 0.556763427605772 | epot = -15.2799723486536 | etot = -14.642433245091 +708000 ekin = 0.0787333622616091 | erot = 0.548316855287971 | epot = -15.2694834625388 | etot = -14.6424332449892 +709000 ekin = 0.0802577669172368 | erot = 0.542368667950884 | epot = -15.2650596797811 | etot = -14.642433244913 +710000 ekin = 0.0856633545554253 | erot = 0.539809747046289 | epot = -15.2679063464703 | etot = -14.6424332448686 +711000 ekin = 0.0950778519056264 | erot = 0.541219180888341 | epot = -15.2787302776541 | etot = -14.6424332448601 +712000 ekin = 0.108420876625267 | erot = 0.546822307908336 | epot = -15.2976764294225 | etot = -14.6424332448889 +713000 ekin = 0.125393451698069 | erot = 0.556476834654442 | epot = -15.3243035313066 | etot = -14.642433244954 +714000 ekin = 0.145479367624701 | erot = 0.569687600115953 | epot = -15.3576002127927 | etot = -14.642433245052 +715000 ekin = 0.167958541120038 | erot = 0.585648522299648 | epot = -15.3960403085969 | etot = -14.6424332451773 +716000 ekin = 0.191931735854292 | erot = 0.603308292527993 | epot = -15.4376732737045 | etot = -14.6424332453222 +717000 ekin = 0.216355400179768 | erot = 0.621454592033853 | epot = -15.4802432376918 | etot = -14.6424332454782 +718000 ekin = 0.240085056513064 | erot = 0.638810139728766 | epot = -15.5213284418775 | etot = -14.6424332456357 +719000 ekin = 0.261925698577658 | erot = 0.654132895983949 | epot = -15.5584918403468 | etot = -14.6424332457852 +720000 ekin = 0.280687969313511 | erot = 0.666312379865697 | epot = -15.5894335950967 | etot = -14.6424332459175 +721000 ekin = 0.295249345590605 | erot = 0.674454385927248 | epot = -15.6121369775423 | etot = -14.6424332460244 +722000 ekin = 0.304619886334631 | erot = 0.677947410255691 | epot = -15.625000542689 | etot = -14.6424332460987 +723000 ekin = 0.308011983728238 | erot = 0.676505724572098 | epot = -15.626950954435 | etot = -14.6424332461346 +724000 ekin = 0.304912667283913 | erot = 0.670186105902335 | epot = -15.6175320193145 | etot = -14.6424332461282 +725000 ekin = 0.295155116710332 | erot = 0.659377522493187 | epot = -15.5969658852808 | etot = -14.6424332460772 +726000 ekin = 0.278983134898071 | erot = 0.644765363163033 | epot = -15.5661817440431 | etot = -14.642433245982 +727000 ekin = 0.257098790791563 | erot = 0.627273860368268 | epot = -15.5268058970054 | etot = -14.6424332458455 +728000 ekin = 0.230680158271426 | erot = 0.607992016186298 | epot = -15.4811054201321 | etot = -14.6424332456743 +729000 ekin = 0.201354496272596 | erot = 0.588089464040467 | epot = -15.431877205792 | etot = -14.6424332454789 +730000 ekin = 0.171114103974836 | erot = 0.568729214721698 | epot = -15.3822765639703 | etot = -14.6424332452738 +731000 ekin = 0.142168923907651 | erot = 0.550984135076315 | epot = -15.3355863040605 | etot = -14.6424332450765 +732000 ekin = 0.116742007096091 | erot = 0.535763349049021 | epot = -15.2949386010514 | etot = -14.6424332449063 +733000 ekin = 0.0968293027534119 | erot = 0.523753647326195 | epot = -15.2630161948611 | etot = -14.6424332447815 +734000 ekin = 0.0839596135584089 | erot = 0.515379592342255 | epot = -15.2417724506168 | etot = -14.6424332447161 +735000 ekin = 0.0789983701762997 | erot = 0.510784464198618 | epot = -15.2322160790924 | etot = -14.6424332447175 +736000 ekin = 0.0820355551921124 | erot = 0.509832642267912 | epot = -15.2343014422445 | etot = -14.6424332447845 +737000 ekin = 0.092382712385484 | erot = 0.512132550856022 | epot = -15.246948508149 | etot = -14.6424332449075 +738000 ekin = 0.108680448513128 | erot = 0.517077971027173 | epot = -15.2681916646103 | etot = -14.64243324507 +739000 ekin = 0.129093715682691 | erot = 0.523904364925655 | epot = -15.2954313258603 | etot = -14.642433245252 +740000 ekin = 0.151555277793326 | erot = 0.531755895778055 | epot = -15.3257444190045 | etot = -14.6424332454331 +741000 ekin = 0.174012721806035 | erot = 0.539758083451399 | epot = -15.3562040508525 | etot = -14.6424332455951 +742000 ekin = 0.194640916830793 | erot = 0.547090549697037 | epot = -15.384164712252 | etot = -14.6424332457242 +743000 ekin = 0.211995737397977 | erot = 0.553054125335024 | epot = -15.4074831085446 | etot = -14.6424332458116 +744000 ekin = 0.225100508722008 | erot = 0.557126762307225 | epot = -15.4246605168831 | etot = -14.6424332458539 +745000 ekin = 0.233469424485825 | erot = 0.559003260236789 | epot = -15.4349059305745 | etot = -14.6424332458519 +746000 ekin = 0.23707991346408 | erot = 0.558614810498058 | epot = -15.4381279697723 | etot = -14.6424332458102 +747000 ekin = 0.236308652983949 | erot = 0.556125790081372 | epot = -15.4348676888016 | etot = -14.6424332457363 +748000 ekin = 0.231845097886983 | erot = 0.551907079329025 | epot = -15.4261854228555 | etot = -14.6424332456395 +749000 ekin = 0.224593843483339 | erot = 0.546487360028757 | epot = -15.4135144490424 | etot = -14.6424332455303 +750000 ekin = 0.215574369391403 | erot = 0.540486233484167 | epot = -15.3984938482956 | etot = -14.64243324542 +751000 ekin = 0.205824583426058 | erot = 0.534535356763698 | epot = -15.382793185509 | etot = -14.6424332453192 +752000 ekin = 0.196313335741561 | erot = 0.52919581521731 | epot = -15.3679423961964 | etot = -14.6424332452375 +753000 ekin = 0.187866475787076 | erot = 0.524881252730185 | epot = -15.3551809736995 | etot = -14.6424332451822 +754000 ekin = 0.181110613625657 | erot = 0.521796491095279 | epot = -15.345340349879 | etot = -14.6424332451581 +755000 ekin = 0.176438042203778 | erot = 0.519900210803623 | epot = -15.3387714981735 | etot = -14.6424332451661 +756000 ekin = 0.173994962646486 | erot = 0.518897676280608 | epot = -15.3353258841311 | etot = -14.642433245204 +757000 ekin = 0.173693190270073 | erot = 0.518265706177119 | epot = -15.3343921417132 | etot = -14.642433245266 +758000 ekin = 0.175243155014324 | erot = 0.517307659815294 | epot = -15.3349840601735 | etot = -14.6424332453439 +759000 ekin = 0.178203703092602 | erot = 0.515231902157482 | epot = -15.3358688506779 | etot = -14.6424332454278 +760000 ekin = 0.182042463548487 | erot = 0.51124383794149 | epot = -15.3357195469977 | etot = -14.6424332455077 +761000 ekin = 0.186199747761053 | erot = 0.50463982554006 | epot = -15.3332728188755 | etot = -14.6424332455744 +762000 ekin = 0.190149235945104 | erot = 0.494891409026585 | epot = -15.3274738905921 | etot = -14.6424332456204 +763000 ekin = 0.193449921094625 | erot = 0.481710238280476 | epot = -15.3175934050158 | etot = -14.6424332456407 +764000 ekin = 0.195785552426496 | erot = 0.465087294345703 | epot = -15.3033060924053 | etot = -14.6424332456331 +765000 ekin = 0.196989678184872 | erot = 0.445303873487263 | epot = -15.2847267972702 | etot = -14.6424332455981 +766000 ekin = 0.197055919182987 | erot = 0.422915440288454 | epot = -15.2624046050099 | etot = -14.6424332455385 +767000 ekin = 0.19613407649406 | erot = 0.398712320920584 | epot = -15.2372796428736 | etot = -14.6424332454589 +768000 ekin = 0.194513096652813 | erot = 0.37366293895697 | epot = -15.2106092809754 | etot = -14.6424332453656 +769000 ekin = 0.192592017627635 | erot = 0.348845887484862 | epot = -15.183871150378 | etot = -14.6424332452655 +770000 ekin = 0.190840163686923 | erot = 0.325376840212478 | epot = -15.1586502490658 | etot = -14.6424332451664 +771000 ekin = 0.189748397228249 | erot = 0.304335529900872 | epot = -15.1365171722054 | etot = -14.6424332450763 +772000 ekin = 0.18977434185156 | erot = 0.286697153922422 | epot = -15.1189047407765 | etot = -14.6424332450026 +773000 ekin = 0.191286034501482 | erot = 0.273271857838015 | epot = -15.1069911372911 | etot = -14.6424332449516 +774000 ekin = 0.194510000609465 | erot = 0.264655458971731 | epot = -15.1015987045099 | etot = -14.6424332449287 +775000 ekin = 0.199490639679827 | erot = 0.261194193157327 | epot = -15.1031180777734 | etot = -14.6424332449363 +776000 ekin = 0.206067477065984 | erot = 0.26296580393673 | epot = -15.1114665259772 | etot = -14.6424332449745 +777000 ekin = 0.213875019086146 | erot = 0.269778568413633 | epot = -15.1260868325404 | etot = -14.6424332450407 +778000 ekin = 0.222366868965164 | erot = 0.281188790676632 | epot = -15.1459889047712 | etot = -14.6424332451294 +779000 ekin = 0.230862102268941 | erot = 0.2965359441758 | epot = -15.1698312916782 | etot = -14.6424332452334 +780000 ekin = 0.238608567019415 | erot = 0.314993169090579 | epot = -15.1960349814538 | etot = -14.6424332453438 +781000 ekin = 0.244855557741695 | erot = 0.335629445234049 | epot = -15.222918248427 | etot = -14.6424332454513 +782000 ekin = 0.248927612478521 | erot = 0.357478674283205 | epot = -15.2488395323088 | etot = -14.642433245547 +783000 ekin = 0.250291897529516 | erot = 0.379610269023755 | epot = -15.2723354121766 | etot = -14.6424332456234 +784000 ekin = 0.248613283253053 | erot = 0.401195731117637 | epot = -15.2922422600447 | etot = -14.642433245674 +785000 ekin = 0.243793133450592 | erot = 0.421566090460737 | epot = -15.3077924696064 | etot = -14.6424332456951 +786000 ekin = 0.23598950185229 | erot = 0.440255905200772 | epot = -15.3186786527377 | etot = -14.6424332456846 +787000 ekin = 0.225617610784087 | erot = 0.457030673426299 | epot = -15.3250815298539 | etot = -14.6424332456436 +788000 ekin = 0.213330260901152 | erot = 0.471895861690097 | epot = -15.3276593681662 | etot = -14.642433245575 +789000 ekin = 0.19997849967651 | erot = 0.485087183877581 | epot = -15.3274989290384 | etot = -14.6424332454844 +790000 ekin = 0.186553834702627 | erot = 0.497043141237974 | epot = -15.3260302213197 | etot = -14.6424332453791 +791000 ekin = 0.174114766792028 | erot = 0.508362048565589 | epot = -15.3249100606257 | etot = -14.6424332452681 +792000 ekin = 0.163702420431615 | erot = 0.519746739177318 | epot = -15.3258824047698 | etot = -14.6424332451609 +793000 ekin = 0.156252224966357 | erot = 0.531940822986537 | epot = -15.3306262930203 | etot = -14.6424332450674 +794000 ekin = 0.152510350035351 | erot = 0.545660777312736 | epot = -15.3406043723442 | etot = -14.6424332449961 +795000 ekin = 0.152964251158983 | erot = 0.561528326979184 | epot = -15.3569258230923 | etot = -14.6424332449541 +796000 ekin = 0.157795747358379 | erot = 0.58000757877651 | epot = -15.3802365710807 | etot = -14.6424332449459 +797000 ekin = 0.166862457859208 | erot = 0.601351255568297 | epot = -15.4106469584007 | etot = -14.6424332449732 +798000 ekin = 0.179709603433377 | erot = 0.625560121844245 | epot = -15.4477029703127 | etot = -14.642433245035 +799000 ekin = 0.195609966062416 | erot = 0.65235924717518 | epot = -15.4904024583651 | etot = -14.6424332451275 +800000 ekin = 0.213626158791744 | erot = 0.681194021872009 | epot = -15.5372534259083 | etot = -14.6424332452445 +801000 ekin = 0.232687040193829 | erot = 0.711247726384584 | epot = -15.5863680119569 | etot = -14.6424332453785 +802000 ekin = 0.251669429106226 | erot = 0.741480919833726 | epot = -15.6355835944605 | etot = -14.6424332455205 +803000 ekin = 0.269477067858271 | erot = 0.77069100841835 | epot = -15.6826013219381 | etot = -14.6424332456615 +804000 ekin = 0.2851105414574 | erot = 0.797588259155217 | epot = -15.7251320464048 | etot = -14.6424332457922 +805000 ekin = 0.297723982505655 | erot = 0.82088252879607 | epot = -15.7610397572062 | etot = -14.6424332459044 +806000 ekin = 0.306666387686443 | erot = 0.839373432909784 | epot = -15.7884730665875 | etot = -14.6424332459913 +807000 ekin = 0.311506975554881 | erot = 0.852035914442116 | epot = -15.8059761360445 | etot = -14.6424332460475 +808000 ekin = 0.31204517625202 | erot = 0.858093398524567 | epot = -15.8125718208467 | etot = -14.6424332460701 +809000 ekin = 0.308306642386009 | erot = 0.857071970755237 | epot = -15.8078118591995 | etot = -14.6424332460582 +810000 ekin = 0.3005272205585 | erot = 0.848831113925777 | epot = -15.7917915804977 | etot = -14.6424332460134 +811000 ekin = 0.289127204417746 | erot = 0.83356913861968 | epot = -15.7651295889766 | etot = -14.6424332459392 +812000 ekin = 0.274678427598231 | erot = 0.811804116491095 | epot = -15.7289157899298 | etot = -14.6424332458404 +813000 ekin = 0.257866835579171 | erot = 0.784333459541309 | epot = -15.684633540844 | etot = -14.6424332457235 +814000 ekin = 0.23945308058907 | erot = 0.752176980195558 | epot = -15.63406330638 | etot = -14.6424332455953 +815000 ekin = 0.220233415146299 | erot = 0.716509170266206 | epot = -15.5791758308753 | etot = -14.6424332454628 +816000 ekin = 0.201002751041202 | erot = 0.678586569747871 | epot = -15.5220225661217 | etot = -14.6424332453326 +817000 ekin = 0.18252126107488 | erot = 0.639675603864852 | epot = -15.4646301101504 | etot = -14.6424332452107 +818000 ekin = 0.165485401522705 | erot = 0.600985363831257 | epot = -15.4089040104563 | etot = -14.6424332451023 +819000 ekin = 0.150503789775637 | erot = 0.563608719248849 | epot = -15.356545754036 | etot = -14.6424332450115 +820000 ekin = 0.138078032174191 | erot = 0.528474068971486 | epot = -15.3089853460871 | etot = -14.6424332449414 +821000 ekin = 0.128588386726458 | erot = 0.496309093116269 | epot = -15.2673307247368 | etot = -14.6424332448941 +822000 ekin = 0.122284066133841 | erot = 0.467617125513468 | epot = -15.2323344365177 | etot = -14.6424332448704 +823000 ekin = 0.119278020922153 | erot = 0.442666228475553 | epot = -15.2043774942682 | etot = -14.6424332448705 +824000 ekin = 0.119546158602336 | erot = 0.421490682734476 | epot = -15.1834700862298 | etot = -14.642433244893 +825000 ekin = 0.122931110514093 | erot = 0.403904342218594 | epot = -15.1692686976687 | etot = -14.6424332449361 +826000 ekin = 0.129150803764777 | erot = 0.389525074993895 | epot = -15.1611091237552 | etot = -14.6424332449966 +827000 ekin = 0.137812176400527 | erot = 0.377809252263535 | epot = -15.1580546737348 | etot = -14.6424332450707 +828000 ekin = 0.148430331610601 | erot = 0.368094906955077 | epot = -15.1589584837195 | etot = -14.6424332451538 +829000 ekin = 0.160453205764727 | erot = 0.359651737503703 | epot = -15.1625381885089 | etot = -14.6424332452404 +830000 ekin = 0.173291382900529 | erot = 0.351735589536635 | epot = -15.1674602177621 | etot = -14.642433245325 +831000 ekin = 0.186352012967339 | erot = 0.343644456321088 | epot = -15.17242971469 | etot = -14.6424332454015 +832000 ekin = 0.199074924610278 | erot = 0.334772487912379 | epot = -15.1762806579876 | etot = -14.6424332454649 +833000 ekin = 0.210968084885577 | erot = 0.324658115180513 | epot = -15.1780594455764 | etot = -14.6424332455103 +834000 ekin = 0.22163875726204 | erot = 0.313022323434694 | epot = -15.1770943262316 | etot = -14.6424332455348 +835000 ekin = 0.230816330006794 | erot = 0.299793483319765 | epot = -15.1730430588635 | etot = -14.6424332455369 +836000 ekin = 0.238363132178559 | erot = 0.285116039954826 | epot = -15.1659124176508 | etot = -14.6424332455174 +837000 ekin = 0.244270841534548 | erot = 0.269341751254572 | epot = -15.1560458382684 | etot = -14.6424332454793 +838000 ekin = 0.248642320238245 | erot = 0.253003904099761 | epot = -15.144079469765 | etot = -14.642433245427 +839000 ekin = 0.251661569328948 | erot = 0.236776758984022 | epot = -15.1308715736795 | etot = -14.6424332453665 +840000 ekin = 0.253557306828097 | erot = 0.221424057159249 | epot = -15.1174146092912 | etot = -14.6424332453038 +841000 ekin = 0.254567562695129 | erot = 0.20774147574213 | epot = -15.1047422836817 | etot = -14.6424332452444 +842000 ekin = 0.254912814680555 | erot = 0.196498262353486 | epot = -15.0938443222266 | etot = -14.6424332451926 +843000 ekin = 0.25478313076125 | erot = 0.188382921786766 | epot = -15.0855992976989 | etot = -14.6424332451509 +844000 ekin = 0.254340789692162 | erot = 0.183956927272162 | epot = -15.0807309620847 | etot = -14.6424332451204 +845000 ekin = 0.253734932885183 | erot = 0.183619247980868 | epot = -15.0797874259671 | etot = -14.6424332451011 +846000 ekin = 0.253120504189248 | erot = 0.187583282240197 | epot = -15.0831370315218 | etot = -14.6424332450923 +847000 ekin = 0.252671650081459 | erot = 0.195866742639432 | epot = -15.0909716378146 | etot = -14.6424332450937 +848000 ekin = 0.252580915304066 | erot = 0.208294222463377 | epot = -15.103308382873 | etot = -14.6424332451056 +849000 ekin = 0.253039966843089 | erot = 0.224511555531961 | epot = -15.1199847675035 | etot = -14.6424332451285 +850000 ekin = 0.254204001794782 | erot = 0.244010590097847 | epot = -15.1406478370558 | etot = -14.6424332451632 +851000 ekin = 0.256148339024743 | erot = 0.266162563602639 | epot = -15.1647441478372 | etot = -14.6424332452098 +852000 ekin = 0.258829686440357 | erot = 0.290257858698255 | epot = -15.1915207904057 | etot = -14.6424332452671 +853000 ekin = 0.262064657830147 | erot = 0.315549558167899 | epot = -15.2200474613301 | etot = -14.642433245332 +854000 ekin = 0.265534116125842 | erot = 0.341297947736774 | epot = -15.2492653092626 | etot = -14.6424332454 +855000 ekin = 0.268815174658127 | erot = 0.36681300443161 | epot = -15.2780614245547 | etot = -14.642433245465 +856000 ekin = 0.271435486960143 | erot = 0.391492007902569 | epot = -15.3053607403836 | etot = -14.6424332455209 +857000 ekin = 0.272939108069131 | erot = 0.414849750475003 | epot = -15.3302221041064 | etot = -14.6424332455623 +858000 ekin = 0.272951155046072 | erot = 0.436539390690098 | epot = -15.3519237913214 | etot = -14.6424332455852 +859000 ekin = 0.271229880682515 | erot = 0.456362750061876 | epot = -15.3700258763321 | etot = -14.6424332455877 +860000 ekin = 0.267698633839345 | erot = 0.474269718463609 | epot = -15.3844015978732 | etot = -14.6424332455702 +861000 ekin = 0.262455001757423 | erot = 0.490347316011031 | epot = -15.3952355633033 | etot = -14.6424332455349 +862000 ekin = 0.255758797180063 | erot = 0.504799761302306 | epot = -15.4029918039677 | etot = -14.6424332454854 +863000 ekin = 0.248003564343451 | erot = 0.517921532815844 | epot = -15.4083583425857 | etot = -14.6424332454264 +864000 ekin = 0.239677655585439 | erot = 0.530065823506495 | epot = -15.412176724455 | etot = -14.642433245363 +865000 ekin = 0.23132088944446 | erot = 0.541610953536998 | epot = -15.4153650882816 | etot = -14.6424332453002 +866000 ekin = 0.223481813673878 | erot = 0.552927233334005 | epot = -15.41884229225 | etot = -14.6424332452421 +867000 ekin = 0.216679174488124 | erot = 0.564346499433549 | epot = -15.4234589191144 | etot = -14.6424332451927 +868000 ekin = 0.211369750013082 | erot = 0.576136138939065 | epot = -15.4299391341069 | etot = -14.6424332451547 +869000 ekin = 0.207923502302006 | erot = 0.588478941150607 | epot = -15.4388356885827 | etot = -14.64243324513 +870000 ekin = 0.206606152993159 | erot = 0.601459626888393 | epot = -15.4504990250012 | etot = -14.6424332451197 +871000 ekin = 0.207568796750574 | erot = 0.615058451102447 | epot = -15.4650604929769 | etot = -14.6424332451239 +872000 ekin = 0.210843969893514 | erot = 0.629151875755212 | epot = -15.4824290907906 | etot = -14.6424332451419 +873000 ekin = 0.216347593110671 | erot = 0.643519970828197 | epot = -15.5023008091114 | etot = -14.6424332451726 +874000 ekin = 0.223886305134761 | erot = 0.65785990972427 | epot = -15.5241794600729 | etot = -14.6424332452139 +875000 ekin = 0.233169807544781 | erot = 0.671804662203727 | epot = -15.5474077150118 | etot = -14.6424332452633 +876000 ekin = 0.243827877955837 | erot = 0.684945735792129 | epot = -15.5712068590658 | etot = -14.6424332453179 +877000 ekin = 0.255431632539029 | erot = 0.69685856734628 | epot = -15.5947234452596 | etot = -14.6424332453743 +878000 ekin = 0.267518408507424 | erot = 0.707128927380235 | epot = -15.6170805813169 | etot = -14.6424332454292 +879000 ekin = 0.279619300254511 | erot = 0.715378495712557 | epot = -15.6374310414462 | etot = -14.6424332454792 +880000 ekin = 0.291287955017456 | erot = 0.721287639190631 | epot = -15.6550088397293 | etot = -14.6424332455213 +881000 ekin = 0.302128778463176 | erot = 0.724613422802369 | epot = -15.6691754468184 | etot = -14.6424332455529 +882000 ekin = 0.311822304069024 | erot = 0.725201068168812 | epot = -15.6794566178103 | etot = -14.6424332455725 +883000 ekin = 0.320145243789556 | erot = 0.722987481096488 | epot = -15.6855659704653 | etot = -14.6424332455793 +884000 ekin = 0.326982762202337 | erot = 0.717996120151906 | epot = -15.6874121279283 | etot = -14.642433245574 +885000 ekin = 0.332330882217347 | erot = 0.710323349665211 | epot = -15.6850874774409 | etot = -14.6424332455584 +886000 ekin = 0.336287673337102 | erot = 0.700117442969765 | epot = -15.6788383618422 | etot = -14.6424332455353 +887000 ekin = 0.33903296415872 | erot = 0.687552454430858 | epot = -15.6690186640981 | etot = -14.6424332455086 +888000 ekin = 0.340797654552155 | erot = 0.67280010093964 | epot = -15.6560310009741 | etot = -14.6424332454823 +889000 ekin = 0.341825106167166 | erot = 0.656003407096678 | epot = -15.6402617587246 | etot = -14.6424332454608 +890000 ekin = 0.342328347583419 | erot = 0.637256013160556 | epot = -15.6220176061914 | etot = -14.6424332454474 +891000 ekin = 0.342447730500021 | erot = 0.616590618565289 | epot = -15.6014715945102 | etot = -14.6424332454449 +892000 ekin = 0.342214057419104 | erot = 0.593979026501831 | epot = -15.5786263293753 | etot = -14.6424332454543 +893000 ekin = 0.34152200491664 | erot = 0.569344767729407 | epot = -15.5533000181212 | etot = -14.6424332454752 +894000 ekin = 0.340117934122997 | erot = 0.542587519912816 | epot = -15.525138699541 | etot = -14.6424332455052 +895000 ekin = 0.337605044786637 | erot = 0.513616778977938 | epot = -15.4936550693051 | etot = -14.6424332455405 +896000 ekin = 0.333467462875054 | erot = 0.48239077517223 | epot = -15.4582914836235 | etot = -14.6424332455762 +897000 ekin = 0.327113397523327 | erot = 0.448955709001807 | epot = -15.4185023521314 | etot = -14.6424332456062 +898000 ekin = 0.317936017621265 | erot = 0.413480165458539 | epot = -15.3738494287041 | etot = -14.6424332456243 +899000 ekin = 0.305389123795979 | erot = 0.376280077469313 | epot = -15.3241024468894 | etot = -14.6424332456241 +900000 ekin = 0.289072881395148 | erot = 0.337830752319287 | epot = -15.2693368793143 | etot = -14.6424332455999 +901000 ekin = 0.268822686259622 | erot = 0.298764046957452 | epot = -15.2100199787646 | etot = -14.6424332455475 +902000 ekin = 0.244791653968919 | erot = 0.259850521118035 | epot = -15.1470754205513 | etot = -14.6424332454644 +903000 ekin = 0.217514571462472 | erot = 0.221968047210473 | epot = -15.0819158640236 | etot = -14.6424332453507 +904000 ekin = 0.187939204411346 | erot = 0.186059692012592 | epot = -15.0164321416341 | etot = -14.6424332452102 +905000 ekin = 0.157410847731204 | erot = 0.153084564883822 | epot = -14.9529286576653 | etot = -14.6424332450503 +906000 ekin = 0.127599356271268 | erot = 0.123965703545286 | epot = -14.8939983046991 | etot = -14.6424332448825 +907000 ekin = 0.100365589130667 | erot = 0.0995389863896931 | epot = -14.8423378202422 | etot = -14.6424332447218 +908000 ekin = 0.0775759855945855 | erot = 0.0805066337401435 | epot = -14.800515863919 | etot = -14.6424332445842 +909000 ekin = 0.0608876950034 | erot = 0.0673982354567511 | epot = -14.7707191749454 | etot = -14.6424332444853 +910000 ekin = 0.0515382922989042 | erot = 0.0605415547706379 | epot = -14.7545130915067 | etot = -14.6424332444371 +911000 ekin = 0.0501789452911252 | erot = 0.0600446989620123 | epot = -14.7526568886991 | etot = -14.642433244446 +912000 ekin = 0.0567846925755769 | erot = 0.0657906450221707 | epot = -14.7650085821085 | etot = -14.6424332445108 +913000 ekin = 0.0706603747975489 | erot = 0.0774445361855688 | epot = -14.790538155607 | etot = -14.6424332446239 +914000 ekin = 0.0905398584143666 | erot = 0.0944735694282315 | epot = -14.8274466726145 | etot = -14.6424332447719 +915000 ekin = 0.114756144633904 | erot = 0.116178630204502 | epot = -14.8733680197774 | etot = -14.642433244939 +916000 ekin = 0.141447043407684 | erot = 0.141736093135102 | epot = -14.9256163816514 | etot = -14.6424332451087 +917000 ekin = 0.168758535424836 | erot = 0.170247440483737 | epot = -14.9814392211754 | etot = -14.6424332452668 +918000 ekin = 0.195014913443954 | erot = 0.200793639362701 | epot = -15.0382417982093 | etot = -14.6424332454026 +919000 ekin = 0.218837422087121 | erot = 0.232490666329554 | epot = -15.0937613339258 | etot = -14.6424332455091 +920000 ekin = 0.239206641026195 | erot = 0.264542267085039 | epot = -15.1461821536945 | etot = -14.6424332455832 +921000 ekin = 0.25547457715008 | erot = 0.296286050795184 | epot = -15.1941938735701 | etot = -14.6424332456248 +922000 ekin = 0.267338631216139 | erot = 0.327229363198297 | epot = -15.2370012400506 | etot = -14.6424332456361 +923000 ekin = 0.274791412213564 | erot = 0.357072039930916 | epot = -15.2742966977653 | etot = -14.6424332456208 +924000 ekin = 0.278059017514789 | erot = 0.385714059426418 | epot = -15.306206322525 | etot = -14.6424332455838 +925000 ekin = 0.277537405165931 | erot = 0.413247220089643 | epot = -15.333217870786 | etot = -14.6424332455304 +926000 ekin = 0.273733135235124 | erot = 0.439931173656047 | epot = -15.3560975543575 | etot = -14.6424332454664 +927000 ekin = 0.267211859637652 | erot = 0.466155363877246 | epot = -15.3758004689123 | etot = -14.6424332453974 +928000 ekin = 0.258555847531632 | erot = 0.492389553497958 | epot = -15.3933786463587 | etot = -14.6424332453291 +929000 ekin = 0.248330567886967 | erot = 0.519126582977394 | epot = -15.4098903961312 | etot = -14.6424332452668 +930000 ekin = 0.23705974716086 | erot = 0.546821711627624 | epot = -15.4263147040038 | etot = -14.6424332452153 +931000 ekin = 0.225208144800234 | erot = 0.575833282919438 | epot = -15.4434746728981 | etot = -14.6424332451784 +932000 ekin = 0.213171319360063 | erot = 0.606369490847652 | epot = -15.4619740553666 | etot = -14.6424332451589 +933000 ekin = 0.201271722990057 | erot = 0.638445690374705 | epot = -15.4821506585231 | etot = -14.6424332451583 +934000 ekin = 0.189760460104366 | erot = 0.67185600669489 | epot = -15.5040497119762 | etot = -14.6424332451769 +935000 ekin = 0.178823941832753 | erot = 0.706161996583042 | epot = -15.5274191836291 | etot = -14.6424332452133 +936000 ekin = 0.168594479109611 | erot = 0.74069986583281 | epot = -15.5517275902074 | etot = -14.642433245265 +937000 ekin = 0.159163635629916 | erot = 0.774606336201627 | epot = -15.5762032171597 | etot = -14.6424332453281 +938000 ekin = 0.150596971910416 | erot = 0.806861786791798 | epot = -15.5998920041003 | etot = -14.6424332453981 +939000 ekin = 0.142948711628538 | erot = 0.83634788352242 | epot = -15.6217298406206 | etot = -14.6424332454696 +940000 ekin = 0.136274889167971 | erot = 0.861915676024924 | epot = -15.6406238107303 | etot = -14.6424332455374 +941000 ekin = 0.130643703196498 | erot = 0.882459199117052 | epot = -15.6555361479098 | etot = -14.6424332455962 +942000 ekin = 0.126142088159105 | erot = 0.896989065169274 | epot = -15.66556439897 | etot = -14.6424332456417 +943000 ekin = 0.122877886109369 | erot = 0.904700444356692 | epot = -15.6700115761362 | etot = -14.6424332456702 +944000 ekin = 0.120977407412015 | erot = 0.905030230235472 | epot = -15.6684408833271 | etot = -14.6424332456797 +945000 ekin = 0.120578563691314 | erot = 0.897699054744981 | epot = -15.6607108641056 | etot = -14.6424332456693 +946000 ekin = 0.121820103594724 | erot = 0.882735070928503 | epot = -15.646988420163 | etot = -14.6424332456398 +947000 ekin = 0.124827761130805 | erot = 0.860477935596992 | epot = -15.6277389423211 | etot = -14.6424332455933 +948000 ekin = 0.129698334170726 | erot = 0.831563037038998 | epot = -15.6036946167428 | etot = -14.642433245533 +949000 ekin = 0.136482857560392 | erot = 0.796887554723542 | epot = -15.5758036577472 | etot = -14.6424332454633 +950000 ekin = 0.145170138933426 | erot = 0.757561255989732 | epot = -15.5451646403121 | etot = -14.642433245389 +951000 ekin = 0.155672002997215 | erot = 0.714845916095059 | epot = -15.5129511644075 | etot = -14.6424332453152 +952000 ekin = 0.167811650837965 | erot = 0.67008783325118 | epot = -15.480332729336 | etot = -14.6424332452469 +953000 ekin = 0.181316579472455 | erot = 0.624648095212333 | epot = -15.4483979198734 | etot = -14.6424332451886 +954000 ekin = 0.195817500701693 | erot = 0.579835080695355 | epot = -15.4180858265408 | etot = -14.6424332451437 +955000 ekin = 0.210854606876419 | erot = 0.536843219767442 | epot = -15.3901310717585 | etot = -14.6424332451147 +956000 ekin = 0.22589229983617 | erot = 0.496701376789191 | epot = -15.3650269217278 | etot = -14.6424332451025 +957000 ekin = 0.240343066496498 | erot = 0.460233438090612 | epot = -15.3430097496938 | etot = -14.6424332451067 +958000 ekin = 0.253600493836355 | erot = 0.428032849889929 | epot = -15.3240665888515 | etot = -14.6424332451252 +959000 ekin = 0.265080433744447 | erot = 0.400452005453988 | epot = -15.3079656843532 | etot = -14.6424332451548 +960000 ekin = 0.274268068126047 | erot = 0.37760654944402 | epot = -15.294307862761 | etot = -14.6424332451909 +961000 ekin = 0.280767177998564 | erot = 0.359393861243516 | epot = -15.2825942844706 | etot = -14.6424332452285 +962000 ekin = 0.284346484058158 | erot = 0.34552419881024 | epot = -15.2723039281308 | etot = -14.6424332452624 +963000 ekin = 0.284976816084592 | erot = 0.335562232322765 | epot = -15.2629722936953 | etot = -14.6424332452879 +964000 ekin = 0.282852494243092 | erot = 0.328975986490651 | epot = -15.2542617260353 | etot = -14.6424332453015 +965000 ekin = 0.278391086611333 | erot = 0.325189577593016 | epot = -15.2460139095058 | etot = -14.6424332453015 +966000 ekin = 0.272207924676324 | erot = 0.323635640145639 | epot = -15.2382768101098 | etot = -14.6424332452879 +967000 ekin = 0.265065367868708 | erot = 0.323803079983033 | epot = -15.2313016931144 | etot = -14.6424332452627 +968000 ekin = 0.257801293713459 | erot = 0.325275872287221 | epot = -15.2255104112304 | etot = -14.6424332452297 +969000 ekin = 0.251245661475255 | erot = 0.327759142573571 | epot = -15.2214380492424 | etot = -14.6424332451936 +970000 ekin = 0.246137008995617 | erot = 0.331089781179348 | epot = -15.2196600353345 | etot = -14.6424332451595 +971000 ekin = 0.243051319619918 | erot = 0.335230325664218 | epot = -15.220714890416 | etot = -14.6424332451318 +972000 ekin = 0.242353409643632 | erot = 0.340246678804405 | epot = -15.2250333335622 | etot = -14.6424332451142 +973000 ekin = 0.2441763381681 | erot = 0.346272190710886 | epot = -15.2328817739879 | etot = -14.642433245109 +974000 ekin = 0.248428661663904 | erot = 0.353462430362299 | epot = -15.2443243371435 | etot = -14.6424332451173 +975000 ekin = 0.254824314808745 | erot = 0.361946299431111 | epot = -15.2592038593792 | etot = -14.6424332451394 +976000 ekin = 0.26292684882563 | erot = 0.371779749930331 | epot = -15.2771398439303 | etot = -14.6424332451743 +977000 ekin = 0.27219923533505 | erot = 0.382908123264369 | epot = -15.29754060382 | etot = -14.6424332452206 +978000 ekin = 0.282052066854694 | erot = 0.395142048097406 | epot = -15.3196273602282 | etot = -14.6424332452761 +979000 ekin = 0.291885751915604 | erot = 0.408150081470976 | epot = -15.3424690787245 | etot = -14.6424332453379 +980000 ekin = 0.301125083790157 | erot = 0.421469125221772 | epot = -15.3650274544147 | etot = -14.6424332454028 +981000 ekin = 0.309246535916217 | erot = 0.434531423655031 | epot = -15.3862112050381 | etot = -14.6424332454669 +982000 ekin = 0.315799497488439 | erot = 0.446704965614828 | epot = -15.4049377086292 | etot = -14.642433245526 +983000 ekin = 0.320422573217629 | erot = 0.457342632741568 | epot = -15.4201984515353 | etot = -14.6424332455761 +984000 ekin = 0.322855465254252 | erot = 0.465834622596749 | epot = -15.4311233334646 | etot = -14.6424332456136 +985000 ekin = 0.322946302470394 | erot = 0.47165859097122 | epot = -15.4370381390773 | etot = -14.6424332456357 +986000 ekin = 0.320653917800696 | erot = 0.474422556587648 | epot = -15.437509720029 | etot = -14.6424332456406 +987000 ekin = 0.31604462735714 | erot = 0.473896755512796 | epot = -15.4323746284979 | etot = -14.642433245628 +988000 ekin = 0.309283477263999 | erot = 0.470032116942454 | epot = -15.4217488398048 | etot = -14.6424332455984 +989000 ekin = 0.300620522164939 | erot = 0.462964620619315 | epot = -15.406018388338 | etot = -14.6424332455537 +990000 ekin = 0.290373280687637 | erot = 0.453006262992374 | epot = -15.3858127891766 | etot = -14.6424332454965 +991000 ekin = 0.278906915702925 | erot = 0.440624526216757 | epot = -15.3619646873499 | etot = -14.6424332454302 +992000 ekin = 0.266613826413316 | erot = 0.42641300688875 | epot = -15.3354600786602 | etot = -14.6424332453582 +993000 ekin = 0.253894212445666 | erot = 0.411056197521998 | epot = -15.3073836552517 | etot = -14.6424332452841 +994000 ekin = 0.241138837000196 | erot = 0.395291372385701 | epot = -15.2788634545969 | etot = -14.642433245211 +995000 ekin = 0.228714768908018 | erot = 0.379870207852185 | epot = -15.2510182219023 | etot = -14.6424332451421 +996000 ekin = 0.216954417472331 | erot = 0.365522282703969 | epot = -15.2249099452561 | etot = -14.6424332450798 +997000 ekin = 0.206147766458768 | erot = 0.352922066134627 | epot = -15.2015030776195 | etot = -14.6424332450261 +998000 ekin = 0.196537413161314 | erot = 0.34266049598664 | epot = -15.1816311541306 | etot = -14.6424332449827 +999000 ekin = 0.188315843917132 | erot = 0.335221830000276 | epot = -15.1659709188677 | etot = -14.6424332449503 +1000000 ekin = 0.181624323072266 | erot = 0.330966139643081 | epot = -15.1550237076453 | etot = -14.6424332449299 + 1000000 0.013453654 -1.5270261 0.011523695 -1.4973399 -8.4815516e-05 +Loop time of 18.9591 on 1 procs for 1000000 steps with 10 atoms + +Performance: 45571.887 tau/day, 52745.239 timesteps/s +98.5% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 15.272 | 15.272 | 15.272 | 0.0 | 80.55 +Bond | 0.58511 | 0.58511 | 0.58511 | 0.0 | 3.09 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.19027 | 0.19027 | 0.19027 | 0.0 | 1.00 +Output | 8e-06 | 8e-06 | 8e-06 | 0.0 | 0.00 +Modify | 2.6225 | 2.6225 | 2.6225 | 0.0 | 13.83 +Other | | 0.2893 | | | 1.53 + +Nlocal: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 43 ave 43 max 43 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 43 +Ave neighs/atom = 4.3 +Ave special neighs/atom = 3.6 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:18 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/log.18Jun19.duplex1.g++.4 b/examples/USER/cgdna/examples/oxDNA/duplex1/log.18Jun19.duplex1.g++.4 new file mode 100644 index 0000000000..59800043d3 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA/duplex1/log.18Jun19.duplex1.g++.4 @@ -0,0 +1,1165 @@ +LAMMPS (18 Jun 2019) +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + 10 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 8 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000462 secs + read_data CPU = 0.004857 secs + +set atom * mass 3.1575 + 10 settings made for mass + +group all type 1 4 +10 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna/fene +bond_coeff * 2.0 0.25 0.7525 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk +pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna/stk seqav ${T} 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/stk seqav 0.1 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 + +# NVE ensemble +fix 1 all nve/dot +#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.92828 + ghost atom cutoff = 1.92828 + binsize = 0.964142, bins = 42 42 42 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 7.341 | 7.523 | 7.705 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.4711818 0.0069384985 -1.4642433 2.5836586e-06 +1000 ekin = 0.00113448721737009 | erot = 0.0041345594773427 | epot = -14.6477022915193 | etot = -14.6424332448246 +2000 ekin = 0.00449927223902292 | erot = 0.0164446434455803 | epot = -14.6633771605337 | etot = -14.6424332448491 +3000 ekin = 0.00997964450840756 | erot = 0.0366523356056466 | epot = -14.6890652250033 | etot = -14.6424332448892 +4000 ekin = 0.017388811129498 | erot = 0.0643039804300251 | epot = -14.7241260365031 | etot = -14.6424332449436 +5000 ekin = 0.0264744514136422 | erot = 0.0987844033142134 | epot = -14.7676920997383 | etot = -14.6424332450104 +6000 ekin = 0.0369277948555727 | erot = 0.13933657105258 | epot = -14.8186976109956 | etot = -14.6424332450875 +7000 ekin = 0.0483950557190949 | erot = 0.18508629569211 | epot = -14.8759145965832 | etot = -14.642433245172 +8000 ekin = 0.0604909336919856 | erot = 0.235071307523581 | epot = -14.9379954864767 | etot = -14.6424332452611 +9000 ekin = 0.0728137406439518 | erot = 0.288273694501614 | epot = -15.003520680497 | etot = -14.6424332453514 +10000 ekin = 0.0849615563084574 | erot = 0.343654369293588 | epot = -15.0710491710418 | etot = -14.6424332454398 +11000 ekin = 0.0965486715044103 | erot = 0.400187932108392 | epot = -15.1391698491357 | etot = -14.6424332455229 +12000 ekin = 0.107221466282716 | erot = 0.456896095459393 | epot = -15.2065508073401 | etot = -14.642433245598 +13000 ekin = 0.116672809719361 | erot = 0.512877765427946 | epot = -15.27198382081 | etot = -14.6424332456627 +14000 ekin = 0.124654073730849 | erot = 0.567333962045503 | epot = -15.3344212814915 | etot = -14.6424332457151 +15000 ekin = 0.130983939684084 | erot = 0.619586028257146 | epot = -15.3930032136957 | etot = -14.6424332457544 +16000 ekin = 0.135553354544703 | erot = 0.66908602849033 | epot = -15.4470726288154 | etot = -14.6424332457804 +17000 ekin = 0.138326263958104 | erot = 0.715418858086103 | epot = -15.4961783678378 | etot = -14.6424332457936 +18000 ekin = 0.139336096663942 | erot = 0.758296324628468 | epot = -15.5400656670878 | etot = -14.6424332457954 +19000 ekin = 0.138678360045107 | erot = 0.797544234276629 | epot = -15.5786558401095 | etot = -14.6424332457878 +20000 ekin = 0.136500074655344 | erot = 0.83308420441182 | epot = -15.6120175248401 | etot = -14.642433245773 +21000 ekin = 0.13298706528568 | erot = 0.864912408453368 | epot = -15.6403327194924 | etot = -14.6424332457533 +22000 ekin = 0.128350288213599 | erot = 0.893077649558725 | epot = -15.6638611835035 | etot = -14.6424332457311 +23000 ekin = 0.122812385135574 | erot = 0.917661024684598 | epot = -15.6829066555285 | etot = -14.6424332457083 +24000 ekin = 0.116595521408358 | erot = 0.938759014332585 | epot = -15.6977877814273 | etot = -14.6424332456863 +25000 ekin = 0.109911323474882 | erot = 0.95647120734756 | epot = -15.7088157764886 | etot = -14.6424332456662 +26000 ekin = 0.102953426207684 | erot = 0.970893163953299 | epot = -15.7162798358093 | etot = -14.6424332456483 +27000 ekin = 0.0958928250746602 | erot = 0.982114250193902 | epot = -15.7204403209011 | etot = -14.6424332456326 +28000 ekin = 0.08887594109497 | erot = 0.990219731539409 | epot = -15.721528918253 | etot = -14.6424332456186 +29000 ekin = 0.0820250748771992 | erot = 0.995296041202176 | epot = -15.7197543616852 | etot = -14.6424332456058 +30000 ekin = 0.0754407616837525 | erot = 0.997437949319921 | epot = -15.7153119565969 | etot = -14.6424332455933 +31000 ekin = 0.0692054432607511 | erot = 0.996756332760935 | epot = -15.708395021602 | etot = -14.6424332455803 +32000 ekin = 0.0633878377974532 | erot = 0.993385345347625 | epot = -15.6992064287111 | etot = -14.6424332455661 +33000 ekin = 0.0580474070866977 | erot = 0.987487973308193 | epot = -15.6879686259451 | etot = -14.6424332455502 +34000 ekin = 0.0532383791882916 | erot = 0.979259192919847 | epot = -15.6749308176403 | etot = -14.6424332455322 +35000 ekin = 0.0490128758302373 | erot = 0.96892619740531 | epot = -15.6603723187477 | etot = -14.6424332455122 +36000 ekin = 0.0454228081405034 | erot = 0.956745409624112 | epot = -15.6446014632554 | etot = -14.6424332454908 +37000 ekin = 0.0425203357170931 | erot = 0.942996237999014 | epot = -15.6279498191848 | etot = -14.6424332454687 +38000 ekin = 0.0403568280944582 | erot = 0.927971766615185 | epot = -15.6107618401563 | etot = -14.6424332454467 +39000 ekin = 0.0389804214208553 | erot = 0.911966804108842 | epot = -15.5933804709559 | etot = -14.6424332454262 +40000 ekin = 0.0384324238853386 | erot = 0.89526395956212 | epot = -15.5761296288558 | etot = -14.6424332454083 +41000 ekin = 0.0387429860406854 | erot = 0.878118672837898 | epot = -15.559294904273 | etot = -14.6424332453944 +42000 ekin = 0.0399266053637397 | erot = 0.860744395135588 | epot = -15.543104245885 | etot = -14.6424332453857 +43000 ekin = 0.041978156101278 | erot = 0.84329936535652 | epot = -15.5277107668409 | etot = -14.6424332453831 +44000 ekin = 0.044870189409001 | erot = 0.825876603313516 | epot = -15.5131800381094 | etot = -14.6424332453868 +45000 ekin = 0.0485521857416513 | erot = 0.808498758186241 | epot = -15.4994841893249 | etot = -14.642433245397 +46000 ekin = 0.0529522094038552 | erot = 0.791119212188506 | epot = -15.486504667005 | etot = -14.6424332454127 +47000 ekin = 0.0579809824244721 | erot = 0.773630265884098 | epot = -15.4740444937409 | etot = -14.6424332454323 +48000 ekin = 0.0635377846502182 | erot = 0.755878310838203 | epot = -15.4618493409424 | etot = -14.6424332454539 +49000 ekin = 0.0695169124467202 | erot = 0.737684732484798 | epot = -15.4496348904071 | etot = -14.6424332454756 +50000 ekin = 0.0758129058465097 | erot = 0.718870126220151 | epot = -15.437116277562 | etot = -14.6424332454953 +51000 ekin = 0.0823226638652294 | erot = 0.699278599520714 | epot = -15.424034508898 | etot = -14.642433245512 +52000 ekin = 0.0889431481344998 | erot = 0.67879880710002 | epot = -15.4101752007595 | etot = -14.642433245525 +53000 ekin = 0.0955646689265025 | erot = 0.657379086771117 | epot = -15.3953770012321 | etot = -14.6424332455345 +54000 ekin = 0.10206147751016 | erot = 0.635035489169276 | epot = -15.3795302122208 | etot = -14.6424332455414 +55000 ekin = 0.108282960174665 | erot = 0.611853171347244 | epot = -15.362569377068 | etot = -14.6424332455461 +56000 ekin = 0.114049426282277 | erot = 0.587982945924297 | epot = -15.3444656177552 | etot = -14.6424332455486 +57000 ekin = 0.119155806187163 | erot = 0.563635255922951 | epot = -15.3252243076589 | etot = -14.6424332455488 +58000 ekin = 0.123384552305545 | erot = 0.539073355222428 | epot = -15.3048911530734 | etot = -14.6424332455454 +59000 ekin = 0.126526300954853 | erot = 0.514606324858911 | epot = -15.2835658713509 | etot = -14.6424332455371 +60000 ekin = 0.128404399836229 | erot = 0.490581338840044 | epot = -15.261418984199 | etot = -14.6424332455227 +61000 ekin = 0.128898142361897 | erot = 0.467373892400972 | epot = -15.2387052802646 | etot = -14.6424332455018 +62000 ekin = 0.127959880289726 | erot = 0.445374820086222 | epot = -15.2157679458511 | etot = -14.6424332454752 +63000 ekin = 0.125622870624277 | erot = 0.424973765387148 | epot = -15.1930298814554 | etot = -14.642433245444 +64000 ekin = 0.121999044842466 | erot = 0.406539918572074 | epot = -15.1709722088251 | etot = -14.6424332454105 +65000 ekin = 0.117268056618551 | erot = 0.390401831020312 | epot = -15.1501031330161 | etot = -14.6424332453772 +66000 ekin = 0.11166038525652 | erot = 0.376828594078856 | epot = -15.1309222246818 | etot = -14.6424332453464 +67000 ekin = 0.105437746904482 | erot = 0.366014539811009 | epot = -15.1138855320359 | etot = -14.6424332453204 +68000 ekin = 0.0988737375602389 | erot = 0.358069014155077 | epot = -15.0993759970158 | etot = -14.6424332453005 +69000 ekin = 0.0922368286498126 | erot = 0.353011948771943 | epot = -15.0876820227093 | etot = -14.6424332452876 +70000 ekin = 0.0857769015271899 | erot = 0.350775174164931 | epot = -15.078985320974 | etot = -14.6424332452819 +71000 ekin = 0.0797156921641249 | erot = 0.351208844245481 | epot = -15.0733577816927 | etot = -14.6424332452831 +72000 ekin = 0.0742409440407228 | erot = 0.354092037747166 | epot = -15.0707662270784 | etot = -14.6424332452906 +73000 ekin = 0.069503749870388 | erot = 0.359146526961232 | epot = -15.0710835221349 | etot = -14.6424332453033 +74000 ekin = 0.065618449742691 | erot = 0.366052769878692 | epot = -15.0741044649412 | etot = -14.6424332453199 +75000 ekin = 0.0626644690394284 | erot = 0.374467290033975 | epot = -15.0795650044124 | etot = -14.642433245339 +76000 ekin = 0.0606895535091863 | erot = 0.384040683403432 | epot = -15.087163482272 | etot = -14.6424332453594 +77000 ekin = 0.0597139401241188 | erot = 0.394435495892894 | epot = -15.0965826813962 | etot = -14.6424332453792 +78000 ekin = 0.0597350629875199 | erot = 0.405343151481916 | epot = -15.107511459867 | etot = -14.6424332453975 +79000 ekin = 0.0607324264361021 | erot = 0.4164990176427 | epot = -15.1196646894919 | etot = -14.6424332454131 +80000 ekin = 0.0626722904954161 | erot = 0.427694630238743 | epot = -15.1328001661592 | etot = -14.6424332454251 +81000 ekin = 0.0655118235331528 | erot = 0.438786127849131 | epot = -15.1467311968152 | etot = -14.6424332454329 +82000 ekin = 0.0692024020836604 | erot = 0.449698113830624 | epot = -15.1613337613509 | etot = -14.6424332454366 +83000 ekin = 0.0736917936904884 | erot = 0.460422490740831 | epot = -15.1765475298676 | etot = -14.6424332454363 +84000 ekin = 0.0789250526542207 | erot = 0.471012272295187 | epot = -15.1923705703823 | etot = -14.6424332454329 +85000 ekin = 0.0848440878742484 | erot = 0.481570908650517 | epot = -15.2088482419521 | etot = -14.6424332454273 +86000 ekin = 0.0913860133243867 | erot = 0.492238169206351 | epot = -15.2260574279515 | etot = -14.6424332454207 +87000 ekin = 0.0984805441186007 | erot = 0.503174014617495 | epot = -15.2440878041506 | etot = -14.6424332454146 +88000 ekin = 0.106046830302566 | erot = 0.514542076496893 | epot = -15.2630221522094 | etot = -14.6424332454099 +89000 ekin = 0.113990204125935 | erot = 0.526494309539958 | epot = -15.2829177590739 | etot = -14.642433245408 +90000 ekin = 0.122199339149549 | erot = 0.539158097286396 | epot = -15.3037906818453 | etot = -14.6424332454094 +91000 ekin = 0.130544275968789 | erot = 0.552626637866402 | epot = -15.3256041592497 | etot = -14.6424332454146 +92000 ekin = 0.138875666145969 | erot = 0.566952900962838 | epot = -15.3482618125326 | etot = -14.6424332454238 +93000 ekin = 0.14702544061161 | erot = 0.582146933738122 | epot = -15.3716056197866 | etot = -14.6424332454369 +94000 ekin = 0.154808946844654 | erot = 0.598175891801918 | epot = -15.3954180841001 | etot = -14.6424332454535 +95000 ekin = 0.162028449598908 | erot = 0.614965942454569 | epot = -15.4194276375267 | etot = -14.6424332454732 +96000 ekin = 0.168477779664562 | erot = 0.632405154082769 | epot = -15.4433161792427 | etot = -14.6424332454953 +97000 ekin = 0.173947863023519 | erot = 0.650346631629065 | epot = -15.466727740172 | etot = -14.6424332455194 +98000 ekin = 0.178232875001165 | erot = 0.668611435746703 | epot = -15.4892775562927 | etot = -14.6424332455449 +99000 ekin = 0.181136831923469 | erot = 0.686991165056991 | epot = -15.5105612425515 | etot = -14.6424332455711 +100000 ekin = 0.182480533640974 | erot = 0.705250413408614 | epot = -15.530164192647 | etot = -14.6424332455974 +101000 ekin = 0.182108871449632 | erot = 0.723129571004103 | epot = -15.5476716880769 | etot = -14.6424332456232 +102000 ekin = 0.179898581168339 | erot = 0.740348571091352 | epot = -15.5626803979071 | etot = -14.6424332456474 +103000 ekin = 0.17576651760657 | erot = 0.756612167827034 | epot = -15.5748119311029 | etot = -14.6424332456693 +104000 ekin = 0.169678431534372 | erot = 0.771617166852996 | epot = -15.5837288440748 | etot = -14.6424332456874 +105000 ekin = 0.161658036036246 | erot = 0.785061742963598 | epot = -15.5891530247003 | etot = -14.6424332457005 +106000 ekin = 0.151795867650305 | erot = 0.796656613426427 | epot = -15.5908857267839 | etot = -14.6424332457071 +107000 ekin = 0.140257112952978 | erot = 0.806137449199291 | epot = -15.5888278078584 | etot = -14.6424332457061 +108000 ekin = 0.127287240201874 | erot = 0.813277564483374 | epot = -15.5829980503819 | etot = -14.6424332456966 +109000 ekin = 0.113214025491877 | erot = 0.817899691736857 | epot = -15.5735469629067 | etot = -14.642433245678 +110000 ekin = 0.0984444823817425 | erot = 0.819885578056442 | epot = -15.5607633060887 | etot = -14.6424332456505 +111000 ekin = 0.0834553769378644 | erot = 0.819182262548316 | epot = -15.5450708851012 | etot = -14.6424332456151 +112000 ekin = 0.0687764915886182 | erot = 0.815804215096852 | epot = -15.5270139522588 | etot = -14.6424332455734 +113000 ekin = 0.0549665904044371 | erot = 0.809830999846678 | epot = -15.507230835779 | etot = -14.6424332455279 +114000 ekin = 0.04258305831357 | erot = 0.801400700352889 | epot = -15.486417004148 | etot = -14.6424332454815 +115000 ekin = 0.0321472802146729 | erot = 0.790699910050576 | epot = -15.4652804357026 | etot = -14.6424332454374 +116000 ekin = 0.0241087780358441 | erot = 0.77795154667576 | epot = -15.4444935701102 | etot = -14.6424332453986 +117000 ekin = 0.0188117102739907 | erot = 0.763402004774545 | epot = -15.4246469604164 | etot = -14.6424332453678 +118000 ekin = 0.0164673894168237 | erot = 0.747309167856841 | epot = -15.4062098026205 | etot = -14.6424332453468 +119000 ekin = 0.0171359296540399 | erot = 0.72993256457469 | epot = -15.3895017395652 | etot = -14.6424332453364 +120000 ekin = 0.0207190822436548 | erot = 0.711526526248979 | epot = -15.3746788538292 | etot = -14.6424332453366 +121000 ekin = 0.0269649552324778 | erot = 0.692336677371657 | epot = -15.3617348779503 | etot = -14.6424332453462 +122000 ekin = 0.0354839220302051 | erot = 0.672599570211917 | epot = -15.3505167376055 | etot = -14.6424332453634 +123000 ekin = 0.0457738626455503 | erot = 0.652544850162978 | epot = -15.3407519581944 | etot = -14.6424332453859 +124000 ekin = 0.0572521324300892 | erot = 0.632399068063538 | epot = -15.3320844459047 | etot = -14.6424332454111 +125000 ekin = 0.0692913736007693 | erot = 0.612390156183436 | epot = -15.3241147752204 | etot = -14.6424332454362 +126000 ekin = 0.0812564128179015 | erot = 0.592751635107163 | epot = -15.3164412933838 | etot = -14.6424332454587 +127000 ekin = 0.0925398817831139 | erot = 0.573725774405781 | epot = -15.3086989016655 | etot = -14.6424332454766 +128000 ekin = 0.102594692019405 | erot = 0.555565138942023 | epot = -15.3005930764495 | etot = -14.6424332454881 +129000 ekin = 0.110961953874467 | erot = 0.538532171476875 | epot = -15.2919273708433 | etot = -14.6424332454919 +130000 ekin = 0.117293279473242 | erot = 0.52289666445288 | epot = -15.2826231894136 | etot = -14.6424332454874 +131000 ekin = 0.121366644775211 | erot = 0.508931150171171 | epot = -15.272731040421 | etot = -14.6424332454746 +132000 ekin = 0.123095155540088 | erot = 0.496904390905875 | epot = -15.2624327918998 | etot = -14.6424332454539 +133000 ekin = 0.122528239671731 | erot = 0.487073282997897 | epot = -15.2520347680959 | etot = -14.6424332454262 +134000 ekin = 0.119845042601891 | erot = 0.47967360117123 | epot = -15.2419518891664 | etot = -14.6424332453933 +135000 ekin = 0.115340171967418 | erot = 0.474910093717058 | epot = -15.2326835110415 | etot = -14.642433245357 +136000 ekin = 0.109402419285639 | erot = 0.472946484075354 | epot = -15.2247821486809 | etot = -14.6424332453199 +137000 ekin = 0.102487634022662 | erot = 0.473895929920083 | epot = -15.218816809227 | etot = -14.6424332452843 +138000 ekin = 0.0950874634054098 | erot = 0.477812435585943 | epot = -15.2153331442442 | etot = -14.6424332452528 +139000 ekin = 0.0876961121518108 | erot = 0.484683617751208 | epot = -15.2148129751311 | etot = -14.6424332452281 +140000 ekin = 0.0807775418435451 | erot = 0.494425108540545 | epot = -15.217635895596 | etot = -14.6424332452119 +141000 ekin = 0.0747355681580393 | erot = 0.506876770810791 | epot = -15.2240455841751 | etot = -14.6424332452063 +142000 ekin = 0.0698891098451726 | erot = 0.521800821241339 | epot = -15.2341231762987 | etot = -14.6424332452121 +143000 ekin = 0.0664544171867034 | erot = 0.538881922426252 | epot = -15.247769584843 | etot = -14.64243324523 +144000 ekin = 0.064535510469277 | erot = 0.557729316021967 | epot = -15.2646980717509 | etot = -14.6424332452596 +145000 ekin = 0.0641233595163659 | erot = 0.577881111413926 | epot = -15.2844377162305 | etot = -14.6424332453002 +146000 ekin = 0.065103607751629 | erot = 0.598810893852487 | epot = -15.3063477469542 | etot = -14.6424332453501 +147000 ekin = 0.0672719578975296 | erot = 0.619936843682188 | epot = -15.3296420469869 | etot = -14.6424332454072 +148000 ekin = 0.0703557492694474 | erot = 0.64063353819095 | epot = -15.3534225329292 | etot = -14.6424332454688 +149000 ekin = 0.0740398128645644 | erot = 0.660246523237392 | epot = -15.3767195816342 | etot = -14.6424332455323 +150000 ekin = 0.0779944201062649 | erot = 0.67810959037558 | epot = -15.3985372560763 | etot = -14.6424332455945 +151000 ekin = 0.0819030604176924 | erot = 0.693564488647308 | epot = -15.4179007947176 | etot = -14.6424332456526 +152000 ekin = 0.0854878938557652 | erot = 0.705982563002958 | epot = -15.4339037025624 | etot = -14.6424332457037 +153000 ekin = 0.0885310147333713 | erot = 0.714787575381071 | epot = -15.4457518358598 | etot = -14.6424332457454 +154000 ekin = 0.0908901012892559 | erot = 0.719478762726488 | epot = -15.4528021097913 | etot = -14.6424332457756 +155000 ekin = 0.0925075703719017 | erot = 0.719653046096719 | epot = -15.4545938622615 | etot = -14.6424332457929 +156000 ekin = 0.0934129479732407 | erot = 0.715025243753081 | epot = -15.4508714375228 | etot = -14.6424332457965 +157000 ekin = 0.0937187435781918 | erot = 0.70544516394557 | epot = -15.4415971533099 | etot = -14.6424332457861 +158000 ekin = 0.093610618539412 | erot = 0.690910554325135 | epot = -15.4269544186267 | etot = -14.6424332457622 +159000 ekin = 0.093333017400989 | erot = 0.671575051659432 | epot = -15.4073413147861 | etot = -14.6424332457257 +160000 ekin = 0.0931716565239226 | erot = 0.647750492120542 | epot = -15.3833553943224 | etot = -14.642433245678 +161000 ekin = 0.0934343296226242 | erot = 0.619903194016743 | epot = -15.3557707692603 | etot = -14.6424332456209 +162000 ekin = 0.0944314104796886 | erot = 0.588644098980031 | epot = -15.3255087550164 | etot = -14.6424332455567 +163000 ekin = 0.0964572425730171 | erot = 0.554712943454593 | epot = -15.2936034315153 | etot = -14.6424332454877 +164000 ekin = 0.0997733472794941 | erot = 0.518956918562839 | epot = -15.2611635112587 | etot = -14.6424332454164 +165000 ekin = 0.10459410201863 | erot = 0.482304549423526 | epot = -15.2293318967876 | etot = -14.6424332453454 +166000 ekin = 0.111075276514836 | erot = 0.445735768513645 | epot = -15.1992442903058 | etot = -14.6424332452774 +167000 ekin = 0.119305597512064 | erot = 0.410249354729672 | epot = -15.1719881974565 | etot = -14.6424332452148 +168000 ekin = 0.129301354723501 | erot = 0.376829046180125 | epot = -15.1485636460635 | etot = -14.6424332451599 +169000 ekin = 0.141003965788129 | erot = 0.346409702528434 | epot = -15.1298469134313 | etot = -14.6424332451147 +170000 ekin = 0.154280377438315 | erot = 0.319844892419163 | epot = -15.1165585149384 | etot = -14.642433245081 +171000 ekin = 0.168926178619937 | erot = 0.297877221607912 | epot = -15.1092366452878 | etot = -14.64243324506 +172000 ekin = 0.184671319362945 | erot = 0.281112611137957 | epot = -15.1082171755535 | etot = -14.6424332450526 +173000 ekin = 0.201188345435608 | erot = 0.269999595570643 | epot = -15.1136211860654 | etot = -14.6424332450591 +174000 ekin = 0.218103052205593 | erot = 0.264814547402958 | epot = -15.1253508446879 | etot = -14.6424332450793 +175000 ekin = 0.235007413034248 | erot = 0.26565354594967 | epot = -15.1430942040961 | etot = -14.6424332451122 +176000 ekin = 0.251474534266605 | erot = 0.272431389431399 | epot = -15.1663391688545 | etot = -14.6424332451565 +177000 ekin = 0.267075225142185 | erot = 0.284887984977542 | epot = -15.1943964553297 | etot = -14.64243324521 +178000 ekin = 0.281395553894086 | erot = 0.302602030913814 | epot = -15.2264308300784 | etot = -14.6424332452705 +179000 ekin = 0.294054514410706 | erot = 0.325011526056047 | epot = -15.2614992858018 | etot = -14.642433245335 +180000 ekin = 0.304720692895809 | erot = 0.351440214933843 | epot = -15.2985941532305 | etot = -14.6424332454008 +181000 ekin = 0.31312665891731 | erot = 0.381128639600658 | epot = -15.3366885439828 | etot = -14.6424332454648 +182000 ekin = 0.319079775822511 | erot = 0.413268071112237 | epot = -15.3747810924591 | etot = -14.6424332455244 +183000 ekin = 0.322468290004652 | erot = 0.447035301735071 | epot = -15.4119368373172 | etot = -14.6424332455774 +184000 ekin = 0.323261947553553 | erot = 0.481626155079182 | epot = -15.447321348255 | etot = -14.6424332456223 +185000 ekin = 0.321506983529694 | erot = 0.516285658867092 | epot = -15.4802258880547 | etot = -14.6424332456579 +186000 ekin = 0.317316057632528 | erot = 0.55033313262905 | epot = -15.5100824359457 | etot = -14.6424332456841 +187000 ekin = 0.310854440588901 | erot = 0.583180936762646 | epot = -15.5364686230527 | etot = -14.6424332457011 +188000 ekin = 0.302324329762727 | erot = 0.614346238386904 | epot = -15.5591038138593 | etot = -14.6424332457097 +189000 ekin = 0.291949445195851 | erot = 0.643455779015123 | epot = -15.5778384699218 | etot = -14.6424332457108 +190000 ekin = 0.279961942766932 | erot = 0.670244185707557 | epot = -15.5926393741802 | etot = -14.6424332457057 +191000 ekin = 0.266593185652274 | erot = 0.694546781237238 | epot = -15.6035732125847 | etot = -14.6424332456952 +192000 ekin = 0.252069141621898 | erot = 0.716288088791539 | epot = -15.6107904760939 | etot = -14.6424332456804 +193000 ekin = 0.236610293252604 | erot = 0.735467302247627 | epot = -15.6145108411624 | etot = -14.6424332456621 +194000 ekin = 0.220435149403497 | erot = 0.752141943032621 | epot = -15.615010338077 | etot = -14.6424332456409 +195000 ekin = 0.203765880091669 | erot = 0.766410799035668 | epot = -15.6126099247448 | etot = -14.6424332456175 +196000 ekin = 0.18683433903566 | erot = 0.778397083256566 | epot = -15.6076646678848 | etot = -14.6424332455926 +197000 ekin = 0.169886782292475 | erot = 0.788232586076231 | epot = -15.6005526139356 | etot = -14.6424332455669 +198000 ekin = 0.153185871076313 | erot = 0.796043434544288 | epot = -15.5916625511618 | etot = -14.6424332455412 +199000 ekin = 0.137008972985806 | erot = 0.801937915803797 | epot = -15.5813801343063 | etot = -14.6424332455167 +200000 ekin = 0.121642272363325 | erot = 0.805996673265862 | epot = -15.5700721911235 | etot = -14.6424332454943 +201000 ekin = 0.107370722655158 | erot = 0.80826545681021 | epot = -15.5580694249408 | etot = -14.6424332454755 +202000 ekin = 0.0944644042380686 | erot = 0.808750524312687 | epot = -15.5456481740119 | etot = -14.6424332454612 +203000 ekin = 0.0831623790884404 | erot = 0.807416772445398 | epot = -15.5330123969864 | etot = -14.6424332454526 +204000 ekin = 0.0736556272327849 | erot = 0.80418872542083 | epot = -15.5202775981042 | etot = -14.6424332454506 +205000 ekin = 0.066071040166992 | erot = 0.798954607356127 | epot = -15.5074588929787 | etot = -14.6424332454556 +206000 ekin = 0.0604586317676969 | erot = 0.791573809423779 | epot = -15.4944656866589 | etot = -14.6424332454674 +207000 ekin = 0.0567840026879154 | erot = 0.781888054797448 | epot = -15.4811053029705 | etot = -14.6424332454851 +208000 ekin = 0.0549275971597956 | erot = 0.769736381378278 | epot = -15.4670972240452 | etot = -14.6424332455071 +209000 ekin = 0.0546914447534107 | erot = 0.754973659532307 | epot = -15.4520983498168 | etot = -14.642433245531 +210000 ekin = 0.0558130126770382 | erot = 0.737491764373139 | epot = -15.4357380226042 | etot = -14.642433245554 +211000 ekin = 0.0579847210232175 | erot = 0.717241838878594 | epot = -15.4176598054751 | etot = -14.6424332455733 +212000 ekin = 0.0608768356197291 | erot = 0.694255492638144 | epot = -15.3975655738438 | etot = -14.642433245586 +213000 ekin = 0.0641610427072956 | erot = 0.668662476162839 | epot = -15.37525676446 | etot = -14.6424332455898 +214000 ekin = 0.06753210435751 | erot = 0.640702495518234 | epot = -15.3506678454592 | etot = -14.6424332455835 +215000 ekin = 0.0707255336353407 | erot = 0.610729417269012 | epot = -15.3238881964708 | etot = -14.6424332455665 +216000 ekin = 0.0735300437817614 | erot = 0.579207054839078 | epot = -15.2951703441601 | etot = -14.6424332455392 +217000 ekin = 0.0757943994877656 | erot = 0.546696813211925 | epot = -15.2649244582025 | etot = -14.6424332455028 +218000 ekin = 0.0774290394165114 | erot = 0.51383845121948 | epot = -15.2337007360952 | etot = -14.6424332454592 +219000 ekin = 0.0784033323141814 | erot = 0.481325894964792 | epot = -15.2021624726897 | etot = -14.6424332454107 +220000 ekin = 0.0787395495608023 | erot = 0.449880299622429 | epot = -15.1710530945426 | etot = -14.6424332453594 +221000 ekin = 0.0785046319672615 | erot = 0.420222425160601 | epot = -15.1411603024356 | etot = -14.6424332453078 +222000 ekin = 0.0778006814269721 | erot = 0.39304597217159 | epot = -15.1132798988567 | etot = -14.6424332452581 +223000 ekin = 0.0767549035385447 | erot = 0.368992968911897 | epot = -15.0881811176628 | etot = -14.6424332452123 +224000 ekin = 0.0755095293703893 | erot = 0.348631757033145 | epot = -15.0665745315757 | etot = -14.6424332451722 +225000 ekin = 0.0742120885667742 | erot = 0.332437700429458 | epot = -15.0490830341357 | etot = -14.6424332451395 +226000 ekin = 0.073006302869323 | erot = 0.320776497502283 | epot = -15.0362160454868 | etot = -14.6424332451152 +227000 ekin = 0.0720238140882433 | erot = 0.313889923629061 | epot = -15.0283469828184 | etot = -14.6424332451011 +228000 ekin = 0.0713769419939847 | erot = 0.311883945247506 | epot = -15.0256941323392 | etot = -14.6424332450977 +229000 ekin = 0.0711526728858743 | erot = 0.314719386439641 | epot = -15.0283053044313 | etot = -14.6424332451058 +230000 ekin = 0.0714080974066408 | erot = 0.322205638589943 | epot = -15.0360469811226 | etot = -14.642433245126 +231000 ekin = 0.0721675361190023 | erot = 0.333998222201819 | epot = -15.0485990034788 | etot = -14.642433245158 +232000 ekin = 0.0734216022905603 | erot = 0.349601270465958 | epot = -15.0654561179576 | etot = -14.6424332452011 +233000 ekin = 0.0751284397505271 | erot = 0.368376135875951 | epot = -15.085937820881 | etot = -14.6424332452545 +234000 ekin = 0.0772173235442621 | erot = 0.389557254433776 | epot = -15.1092078232944 | etot = -14.6424332453164 +235000 ekin = 0.0795947059802265 | erot = 0.412276079790441 | epot = -15.1343040311543 | etot = -14.6424332453836 +236000 ekin = 0.0821526186146775 | erot = 0.43559329564772 | epot = -15.160179159716 | etot = -14.6424332454536 +237000 ekin = 0.0847791014240061 | erot = 0.458538653864716 | epot = -15.1857510008108 | etot = -14.6424332455221 +238000 ekin = 0.0873700423858637 | erot = 0.480156759886701 | epot = -15.2099600478579 | etot = -14.6424332455853 +239000 ekin = 0.0898415153137649 | erot = 0.499556095552604 | epot = -15.2318308565057 | etot = -14.6424332456393 +240000 ekin = 0.0921414623535621 | erot = 0.515957735401017 | epot = -15.2505324434351 | etot = -14.6424332456806 +241000 ekin = 0.0942594490144011 | erot = 0.528739776886579 | epot = -15.2654324716071 | etot = -14.6424332457061 +242000 ekin = 0.0962332805881029 | erot = 0.537473606136305 | epot = -15.2761401324386 | etot = -14.6424332457142 +243000 ekin = 0.0981515319338902 | erot = 0.541948785980292 | epot = -15.2825335636184 | etot = -14.6424332457042 +244000 ekin = 0.100151482351193 | erot = 0.542184479374338 | epot = -15.2847692074024 | etot = -14.6424332456769 +245000 ekin = 0.102412491095761 | erot = 0.538426702317763 | epot = -15.2832724390477 | etot = -14.6424332456342 +246000 ekin = 0.105145395544795 | erot = 0.531132085866374 | epot = -15.2787107269897 | etot = -14.6424332455785 +247000 ekin = 0.108578961411983 | erot = 0.520939994206881 | epot = -15.2719522011324 | etot = -14.6424332455135 +248000 ekin = 0.112944688754523 | erot = 0.508635652295277 | epot = -15.2640135864926 | etot = -14.6424332454428 +249000 ekin = 0.11846134890514 | erot = 0.495107336753422 | epot = -15.2560019310289 | etot = -14.6424332453704 +250000 ekin = 0.125320510713214 | erot = 0.48130071319683 | epot = -15.2490544692099 | etot = -14.6424332452999 +251000 ekin = 0.133674056955099 | erot = 0.468173145423569 | epot = -15.2442804476134 | etot = -14.6424332452347 +252000 ekin = 0.143624355872782 | erot = 0.456650355973676 | epot = -15.2427079570244 | etot = -14.6424332451779 +253000 ekin = 0.155217400154351 | erot = 0.447587277165331 | epot = -15.2452379224514 | etot = -14.6424332451318 +254000 ekin = 0.168438906844348 | erot = 0.441734376017242 | epot = -15.2526065279594 | etot = -14.6424332450978 +255000 ekin = 0.183213121644194 | erot = 0.43971022735347 | epot = -15.2653565940749 | etot = -14.6424332450772 +256000 ekin = 0.199403908832166 | erot = 0.441980689733479 | epot = -15.2838178436365 | etot = -14.6424332450708 +257000 ekin = 0.216817638461889 | erot = 0.448844730305189 | epot = -15.3080956138459 | etot = -14.6424332450788 +258000 ekin = 0.235207399035754 | erot = 0.460426746275392 | epot = -15.338067390412 | etot = -14.6424332451008 +259000 ekin = 0.254278151366129 | erot = 0.476675120648644 | epot = -15.373386517151 | etot = -14.6424332451362 +260000 ekin = 0.273692576676924 | erot = 0.49736669170667 | epot = -15.4134925135676 | etot = -14.642433245184 +261000 ekin = 0.293077534073102 | erot = 0.522116767905281 | epot = -15.4576275472213 | etot = -14.6424332452429 +262000 ekin = 0.312031202020399 | erot = 0.550394247121215 | epot = -15.5048586944527 | etot = -14.642433245311 +263000 ekin = 0.330131107615849 | erot = 0.581541281999657 | epot = -15.554105635002 | etot = -14.6424332453865 +264000 ekin = 0.346943319969814 | erot = 0.614796773447099 | epot = -15.6041733388837 | etot = -14.6424332454667 +265000 ekin = 0.362033078254078 | erot = 0.64932279499714 | epot = -15.6537891188008 | etot = -14.6424332455496 +266000 ekin = 0.374977027495969 | erot = 0.684232889060528 | epot = -15.7016431621888 | etot = -14.6424332456323 +267000 ekin = 0.385377045180505 | erot = 0.718621072064159 | epot = -15.7464313629565 | etot = -14.6424332457118 +268000 ekin = 0.392875374675151 | erot = 0.75159036946739 | epot = -15.7868989899282 | etot = -14.6424332457857 +269000 ekin = 0.397170471133891 | erot = 0.782279784278107 | epot = -15.8218835012631 | etot = -14.6424332458511 +270000 ekin = 0.398032662022584 | erot = 0.809888771679725 | epot = -15.8503546796085 | etot = -14.6424332459062 +271000 ekin = 0.395318487593106 | erot = 0.833698516715849 | epot = -15.8714502502576 | etot = -14.6424332459487 +272000 ekin = 0.3889824743465 | erot = 0.853089551914417 | epot = -15.8845052722381 | etot = -14.6424332459772 +273000 ekin = 0.379085147925856 | erot = 0.867555470410714 | epot = -15.8890738643275 | etot = -14.6424332459909 +274000 ekin = 0.365796322187845 | erot = 0.876712662634537 | epot = -15.8849422308118 | etot = -14.6424332459894 +275000 ekin = 0.349393082916426 | erot = 0.880306121918472 | epot = -15.872132450808 | etot = -14.6424332459731 +276000 ekin = 0.330252358900968 | erot = 0.878211432153003 | epot = -15.8508970369967 | etot = -14.6424332459427 +277000 ekin = 0.308838461216024 | erot = 0.870433084880285 | epot = -15.821704791996 | etot = -14.6424332458996 +278000 ekin = 0.285686394600537 | erot = 0.857099294887754 | epot = -15.785218935334 | etot = -14.6424332458457 +279000 ekin = 0.261382042763559 | erot = 0.838453513182875 | epot = -15.7422688017293 | etot = -14.6424332457829 +280000 ekin = 0.236540473323853 | erot = 0.814842890589049 | epot = -15.6938166096265 | etot = -14.6424332457136 +281000 ekin = 0.211783602606715 | erot = 0.786704032858738 | epot = -15.6409208811057 | etot = -14.6424332456403 +282000 ekin = 0.187718337271409 | erot = 0.754546508157302 | epot = -15.5846980909941 | etot = -14.6424332455654 +283000 ekin = 0.16491611509112 | erot = 0.718934708844168 | epot = -15.5262840694266 | etot = -14.6424332454913 +284000 ekin = 0.143894549222822 | erot = 0.680468811937736 | epot = -15.466796606581 | etot = -14.6424332454204 +285000 ekin = 0.125101678374138 | erot = 0.639765701845489 | epot = -15.4073006255745 | etot = -14.6424332453549 +286000 ekin = 0.108903164109909 | erot = 0.597440790007828 | epot = -15.3487771994138 | etot = -14.6424332452961 +287000 ekin = 0.0955726645582895 | erot = 0.554091668601936 | epot = -15.2920975784057 | etot = -14.6424332452455 +288000 ekin = 0.0852855448043095 | erot = 0.510284456818714 | epot = -15.2380032468271 | etot = -14.6424332452041 +289000 ekin = 0.0781160413143099 | erot = 0.466543535619487 | epot = -15.187092822106 | etot = -14.6424332451722 +290000 ekin = 0.0740379578661698 | erot = 0.423345127585219 | epot = -15.1398163306013 | etot = -14.6424332451499 +291000 ekin = 0.0729289100679055 | erot = 0.38111487943343 | epot = -15.0964770346381 | etot = -14.6424332451368 +292000 ekin = 0.07457803579739 | erot = 0.340229271733799 | epot = -15.0572405526628 | etot = -14.6424332451316 +293000 ekin = 0.0786969407585632 | erot = 0.301020346544403 | epot = -15.0221505324361 | etot = -14.6424332451332 +294000 ekin = 0.0849334564747931 | erot = 0.263782947584683 | epot = -14.9911496491992 | etot = -14.6424332451397 +295000 ekin = 0.0928875723651433 | erot = 0.228783448803118 | epot = -14.964104266318 | etot = -14.6424332451498 +296000 ekin = 0.102128697511344 | erot = 0.196268840383812 | epot = -14.9408307830567 | etot = -14.6424332451616 +297000 ekin = 0.112213252500573 | erot = 0.166475068215632 | epot = -14.9211215658898 | etot = -14.6424332451736 +298000 ekin = 0.122701527070322 | erot = 0.139633685444096 | epot = -14.9047684576989 | etot = -14.6424332451845 +299000 ekin = 0.133172792913731 | erot = 0.115976150687847 | epot = -14.891582188795 | etot = -14.6424332451934 +300000 ekin = 0.143237839709879 | erot = 0.0957354521197614 | epot = -14.8814065370294 | etot = -14.6424332451998 +301000 ekin = 0.152548387990868 | erot = 0.079145090872109 | epot = -14.8741267240665 | etot = -14.6424332452036 +302000 ekin = 0.160803184301541 | erot = 0.0664357608556664 | epot = -14.869672190362 | etot = -14.6424332452048 +303000 ekin = 0.167750948488392 | erot = 0.0578302677258683 | epot = -14.8680144614181 | etot = -14.6424332452038 +304000 ekin = 0.173190665588574 | erot = 0.053537313638039 | epot = -14.869161224428 | etot = -14.6424332452014 +305000 ekin = 0.17696995295018 | erot = 0.0537447402922378 | epot = -14.8731479384404 | etot = -14.642433245198 +306000 ekin = 0.178982363291699 | erot = 0.0586126977894969 | epot = -14.8800283062755 | etot = -14.6424332451943 +307000 ekin = 0.179164502945091 | erot = 0.0682670321079287 | epot = -14.8898647802439 | etot = -14.6424332451908 +308000 ekin = 0.177493763289092 | erot = 0.0827930029211812 | epot = -14.9027200113984 | etot = -14.6424332451881 +309000 ekin = 0.173987301152073 | erot = 0.102229291873313 | epot = -14.9186498382119 | etot = -14.6424332451865 +310000 ekin = 0.168702678648375 | erot = 0.126562162218708 | epot = -14.9376980860533 | etot = -14.6424332451862 +311000 ekin = 0.161740297010248 | erot = 0.155719593409014 | epot = -14.9598931356065 | etot = -14.6424332451872 +312000 ekin = 0.153247440126422 | erot = 0.189565237979898 | epot = -14.985245923296 | etot = -14.6424332451897 +313000 ekin = 0.143423389998644 | erot = 0.227892126762103 | epot = -15.0137487619544 | etot = -14.6424332451937 +314000 ekin = 0.132524706020331 | erot = 0.270416174781571 | epot = -15.0453741260009 | etot = -14.642433245199 +315000 ekin = 0.120869409554577 | erot = 0.316769708289568 | epot = -15.0800723630506 | etot = -14.6424332452064 +316000 ekin = 0.1088385461069 | erot = 0.366495437994219 | epot = -15.1177672293174 | etot = -14.6424332452162 +317000 ekin = 0.0968734934299854 | erot = 0.419041536808397 | epot = -15.1583482754675 | etot = -14.6424332452291 +318000 ekin = 0.0854675378572642 | erot = 0.473758725762781 | epot = -15.2016595088659 | etot = -14.6424332452459 +319000 ekin = 0.0751507271474209 | erot = 0.529900497446471 | epot = -15.2474844698617 | etot = -14.6424332452678 +320000 ekin = 0.0664678443385232 | erot = 0.586627760737817 | epot = -15.2955288503722 | etot = -14.6424332452959 +321000 ekin = 0.0599504590581789 | erot = 0.643019202689382 | epot = -15.3454029070786 | etot = -14.6424332453311 +322000 ekin = 0.0560852142815269 | erot = 0.698088453264983 | epot = -15.3966069129204 | etot = -14.6424332453739 +323000 ekin = 0.0552815181260071 | erot = 0.750808639914411 | epot = -15.4485234034645 | etot = -14.6424332454241 +324000 ekin = 0.057842325521187 | erot = 0.800144112656294 | epot = -15.5004196836582 | etot = -14.6424332454807 +325000 ekin = 0.063941486463515 | erot = 0.845088070114582 | epot = -15.5514628021197 | etot = -14.6424332455416 +326000 ekin = 0.0736101694204757 | erot = 0.8847036899678 | epot = -15.6007471049927 | etot = -14.6424332456044 +327000 ekin = 0.0867333560885493 | erot = 0.918165419814647 | epot = -15.6473320215694 | etot = -14.6424332456662 +328000 ekin = 0.103055779602218 | erot = 0.944796600226722 | epot = -15.690285625553 | etot = -14.642433245724 +329000 ekin = 0.122195446168401 | erot = 0.964099781598492 | epot = -15.7287284735425 | etot = -14.6424332457756 +330000 ekin = 0.143662406707274 | erot = 0.97577699624252 | epot = -15.7618726487685 | etot = -14.6424332458188 +331000 ekin = 0.166880785130066 | erot = 0.979738667524184 | epot = -15.7890526985066 | etot = -14.6424332458523 +332000 ekin = 0.191212923965916 | erot = 0.976101405909932 | epot = -15.8097475757513 | etot = -14.6424332458755 +333000 ekin = 0.215985355315126 | erot = 0.96517623354676 | epot = -15.8235948347498 | etot = -14.6424332458879 +334000 ekin = 0.240516656826312 | erot = 0.947449485120633 | epot = -15.8303993878361 | etot = -14.6424332458891 +335000 ekin = 0.264146896081082 | erot = 0.923558676876312 | epot = -15.8301388188364 | etot = -14.642433245879 +336000 ekin = 0.286267467748831 | erot = 0.894265184768772 | epot = -15.8229658983753 | etot = -14.6424332458577 +337000 ekin = 0.306349134744516 | erot = 0.86042493934443 | epot = -15.8092073199143 | etot = -14.6424332458253 +338000 ekin = 0.323965497669028 | erot = 0.822957838329898 | epot = -15.7893565817819 | etot = -14.642433245783 +339000 ekin = 0.338809250783309 | erot = 0.782816380156821 | epot = -15.7640588766722 | etot = -14.6424332457321 +340000 ekin = 0.350699444228147 | erot = 0.740954141308479 | epot = -15.7340868312114 | etot = -14.6424332456748 +341000 ekin = 0.359579293531077 | erot = 0.698295027836124 | epot = -15.700307566981 | etot = -14.6424332456138 +342000 ekin = 0.365505462149771 | erot = 0.65570454203815 | epot = -15.6636432497397 | etot = -14.6424332455518 +343000 ekin = 0.368630832656574 | erot = 0.613964463467596 | epot = -15.6250285416159 | etot = -14.6424332454917 +344000 ekin = 0.369183369584824 | erot = 0.573752273081762 | epot = -15.5853688881025 | etot = -14.6424332454359 +345000 ekin = 0.367443732820381 | erot = 0.535626361233121 | epot = -15.5455033394399 | etot = -14.6424332453864 +346000 ekin = 0.363723933128391 | erot = 0.500017626275295 | epot = -15.5061748047483 | etot = -14.6424332453446 +347000 ekin = 0.358348705274855 | erot = 0.467227585425635 | epot = -15.4680095360116 | etot = -14.6424332453111 +348000 ekin = 0.351640582952574 | erot = 0.437432666905905 | epot = -15.4315064951445 | etot = -14.642433245286 +349000 ekin = 0.343909024693095 | erot = 0.41069398616735 | epot = -15.3970362561291 | etot = -14.6424332452687 +350000 ekin = 0.335443435967589 | erot = 0.386971649877954 | epot = -15.3648483311043 | etot = -14.6424332452587 +351000 ekin = 0.326509584093047 | erot = 0.366142474248719 | epot = -15.335085303596 | etot = -14.6424332452542 +352000 ekin = 0.31734869902189 | erot = 0.348019930398469 | epot = -15.3078018746744 | etot = -14.642433245254 +353000 ekin = 0.308178466648795 | erot = 0.332375117499601 | epot = -15.2829868294052 | etot = -14.6424332452568 +354000 ekin = 0.299195119854714 | erot = 0.318957598137068 | epot = -15.2605859632527 | etot = -14.6424332452609 +355000 ekin = 0.290575888249386 | erot = 0.307515001368932 | epot = -15.2405241348834 | etot = -14.6424332452651 +356000 ekin = 0.282481160313163 | erot = 0.297810406216367 | epot = -15.222724811798 | etot = -14.6424332452684 +357000 ekin = 0.275055828994536 | erot = 0.289636664277623 | epot = -15.2071257385424 | etot = -14.6424332452702 +358000 ekin = 0.268429427255716 | erot = 0.2828270069126 | epot = -15.1936896794383 | etot = -14.64243324527 +359000 ekin = 0.262714810202527 | erot = 0.277261507858961 | epot = -15.1824095633294 | etot = -14.6424332452679 +360000 ekin = 0.258005302570158 | erot = 0.272869227750137 | epot = -15.1733077755847 | etot = -14.6424332452644 +361000 ekin = 0.254370400622446 | erot = 0.269626137803926 | epot = -15.1664297836866 | etot = -14.6424332452602 +362000 ekin = 0.251850290179257 | erot = 0.267549186090192 | epot = -15.1618327215256 | etot = -14.6424332452562 +363000 ekin = 0.250449609863309 | erot = 0.266687109599918 | epot = -15.1595699647169 | etot = -14.6424332452537 +364000 ekin = 0.250131041863869 | erot = 0.267108788860229 | epot = -15.1596730759781 | etot = -14.642433245254 +365000 ekin = 0.250809442162608 | erot = 0.268890073930453 | epot = -15.1621327613513 | etot = -14.6424332452583 +366000 ekin = 0.252347318763942 | erot = 0.272100073008303 | epot = -15.1668806370396 | etot = -14.6424332452674 +367000 ekin = 0.254552520179202 | erot = 0.276787886821285 | epot = -15.1737736522826 | etot = -14.6424332452822 +368000 ekin = 0.257178996154138 | erot = 0.282970699525187 | epot = -15.1825829409824 | etot = -14.6424332453031 +369000 ekin = 0.259931424909754 | erot = 0.290624011144305 | epot = -15.192988681384 | etot = -14.64243324533 +370000 ekin = 0.262474349327938 | erot = 0.299674631815232 | epot = -15.2045822265054 | etot = -14.6424332453622 +371000 ekin = 0.264446209429919 | erot = 0.30999686929688 | epot = -15.2168763241253 | etot = -14.6424332453985 +372000 ekin = 0.265478281863403 | erot = 0.321412142685467 | epot = -15.2293236699861 | etot = -14.6424332454372 +373000 ekin = 0.265218028292392 | erot = 0.333692059446794 | epot = -15.2413433332155 | etot = -14.6424332454763 +374000 ekin = 0.263355721250465 | erot = 0.346564809668633 | epot = -15.2523537764321 | etot = -14.642433245513 +375000 ekin = 0.259652497503914 | erot = 0.35972456799486 | epot = -15.2618103110439 | etot = -14.6424332455451 +376000 ekin = 0.253967268937827 | erot = 0.372843454380799 | epot = -15.2692439688887 | etot = -14.6424332455701 +377000 ekin = 0.246279333501497 | erot = 0.385585491294786 | epot = -15.274298070382 | etot = -14.6424332455857 +378000 ekin = 0.236703249878266 | erot = 0.397621906698155 | epot = -15.2767584021673 | etot = -14.6424332455909 +379000 ekin = 0.225492756944983 | erot = 0.408647066931749 | epot = -15.2765730694618 | etot = -14.6424332455851 +380000 ekin = 0.213031377539262 | erot = 0.418394278996725 | epot = -15.2738589021049 | etot = -14.6424332455689 +381000 ekin = 0.199808877315933 | erot = 0.42665067621188 | epot = -15.2688927990715 | etot = -14.6424332455437 +382000 ekin = 0.186384809019062 | erot = 0.433270396055884 | epot = -15.2620884505868 | etot = -14.6424332455119 +383000 ekin = 0.173342616144133 | erot = 0.438185279050674 | epot = -15.2539611406711 | etot = -14.6424332454762 +384000 ekin = 0.161239700831467 | erot = 0.441412371402834 | epot = -15.2450853176736 | etot = -14.6424332454393 +385000 ekin = 0.15055995464762 | erot = 0.44305761255288 | epot = -15.2360508126044 | etot = -14.6424332454039 +386000 ekin = 0.1416751296992 | erot = 0.443315241523152 | epot = -15.2274236165942 | etot = -14.6424332453718 +387000 ekin = 0.134820015698004 | erot = 0.442462667348858 | epot = -15.2197159283911 | etot = -14.6424332453442 +388000 ekin = 0.130083976413563 | erot = 0.440850813513923 | epot = -15.2133680352489 | etot = -14.6424332453214 +389000 ekin = 0.127418570237896 | erot = 0.438890246279034 | epot = -15.20874206182 | etot = -14.6424332453031 +390000 ekin = 0.126658423093211 | erot = 0.437033702086108 | epot = -15.2061253704679 | etot = -14.6424332452886 +391000 ekin = 0.127550804261002 | erot = 0.435755902066214 | epot = -15.2057399516043 | etot = -14.6424332452771 +392000 ekin = 0.129788752935804 | erot = 0.435531744058807 | epot = -15.2077537422628 | etot = -14.6424332452682 +393000 ekin = 0.13304305531626 | erot = 0.436814065078312 | epot = -15.2122903656558 | etot = -14.6424332452612 +394000 ekin = 0.136989561466103 | erot = 0.440012156511487 | epot = -15.2194349632339 | etot = -14.6424332452563 +395000 ekin = 0.14132983304257 | erot = 0.44547209688668 | epot = -15.2292351751828 | etot = -14.6424332452536 +396000 ekin = 0.145804542777681 | erot = 0.453459767650225 | epot = -15.2416975556816 | etot = -14.6424332452537 +397000 ekin = 0.150200153189366 | erot = 0.464147173463303 | epot = -15.25678057191 | etot = -14.6424332452573 +398000 ekin = 0.154350089767278 | erot = 0.477602441560288 | epot = -15.2743857765924 | etot = -14.6424332452648 +399000 ekin = 0.158131920623957 | erot = 0.49378366115725 | epot = -15.2943488270583 | etot = -14.6424332452771 +400000 ekin = 0.161462056175852 | erot = 0.512536568007638 | epot = -15.3164318694777 | etot = -14.6424332452942 +401000 ekin = 0.164289301183564 | erot = 0.533595989003432 | epot = -15.3403185355036 | etot = -14.6424332453166 +402000 ekin = 0.16658832305357 | erot = 0.556590928840415 | epot = -15.3656124972378 | etot = -14.6424332453438 +403000 ekin = 0.168353810382888 | erot = 0.581053183644666 | epot = -15.3918402394033 | etot = -14.6424332453758 +404000 ekin = 0.169595821304612 | erot = 0.606429376023098 | epot = -15.4184584427392 | etot = -14.6424332454115 +405000 ekin = 0.170336578565562 | erot = 0.63209629254019 | epot = -15.4448661165559 | etot = -14.6424332454501 +406000 ekin = 0.170608761982373 | erot = 0.657379344514174 | epot = -15.4704213519868 | etot = -14.6424332454903 +407000 ekin = 0.170455178570794 | erot = 0.681573854093766 | epot = -15.494462278195 | etot = -14.6424332455304 +408000 ekin = 0.169929554813017 | erot = 0.703968692150334 | epot = -15.5163314925322 | etot = -14.6424332455689 +409000 ekin = 0.169098093454334 | erot = 0.723871579520639 | epot = -15.5354029185788 | etot = -14.6424332456039 +410000 ekin = 0.168041369043284 | erot = 0.740635137247676 | epot = -15.5511097519246 | etot = -14.6424332456336 +411000 ekin = 0.16685610281106 | erot = 0.753682569970645 | epot = -15.5629719184382 | etot = -14.6424332456565 +412000 ekin = 0.165656359034691 | erot = 0.762531725092763 | epot = -15.5706213297985 | etot = -14.6424332456711 +413000 ekin = 0.16457374171258 | erot = 0.766816218739503 | epot = -15.5738232061285 | etot = -14.6424332456764 +414000 ekin = 0.163756240958051 | erot = 0.766302377571847 | epot = -15.5724918642017 | etot = -14.6424332456718 +415000 ekin = 0.163365479945346 | erot = 0.760900920225164 | epot = -15.5666996458277 | etot = -14.6424332456572 +416000 ekin = 0.16357224009341 | erot = 0.75067258670007 | epot = -15.5566780724265 | etot = -14.642433245633 +417000 ekin = 0.164550286198177 | erot = 0.735827297892157 | epot = -15.5428108296905 | etot = -14.6424332456002 +418000 ekin = 0.166468663391054 | erot = 0.71671685730188 | epot = -15.5256187662531 | etot = -14.6424332455602 +419000 ekin = 0.169482781124205 | erot = 0.69382164910088 | epot = -15.5057376757398 | etot = -14.6424332455147 +420000 ekin = 0.17372472266442 | erot = 0.667732191685371 | epot = -15.4838901598156 | etot = -14.6424332454658 +421000 ekin = 0.179293310757533 | erot = 0.639126725583772 | epot = -15.460853281757 | etot = -14.6424332454157 +422000 ekin = 0.18624451451762 | erot = 0.608746211201687 | epot = -15.437423971086 | etot = -14.6424332453667 +423000 ekin = 0.194582798143094 | erot = 0.577368165579487 | epot = -15.4143842090434 | etot = -14.6424332453208 +424000 ekin = 0.204253993028008 | erot = 0.545780680988006 | epot = -15.392467919296 | etot = -14.64243324528 +425000 ekin = 0.215140228915644 | erot = 0.514757766833632 | epot = -15.3723312409951 | etot = -14.6424332452459 +426000 ekin = 0.22705739519611 | erot = 0.485036881516617 | epot = -15.3545275219322 | etot = -14.6424332452194 +427000 ekin = 0.239755526224917 | erot = 0.457299221562847 | epot = -15.3394879929896 | etot = -14.6424332452018 +428000 ekin = 0.252922416268543 | erot = 0.432153058135964 | epot = -15.3275087195978 | etot = -14.6424332451933 +429000 ekin = 0.266190667178511 | erot = 0.410120192008996 | epot = -15.3187441043811 | etot = -14.6424332451936 +430000 ekin = 0.279148248284993 | erot = 0.391625457763317 | epot = -15.3132069512512 | etot = -14.6424332452029 +431000 ekin = 0.291352495292879 | erot = 0.376989149811629 | epot = -15.3107748903245 | etot = -14.64243324522 +432000 ekin = 0.302347287569384 | erot = 0.366422254467196 | epot = -15.3112027872808 | etot = -14.6424332452442 +433000 ekin = 0.311682921770386 | erot = 0.360024429013363 | epot = -15.314140596057 | etot = -14.6424332452733 +434000 ekin = 0.318937954386255 | erot = 0.357784738271778 | epot = -15.3191559379639 | etot = -14.6424332453059 +435000 ekin = 0.323742037713914 | erot = 0.359585207274041 | epot = -15.3257604903287 | etot = -14.6424332453407 +436000 ekin = 0.325798554030506 | erot = 0.365207245307274 | epot = -15.3334390447139 | etot = -14.6424332453761 +437000 ekin = 0.324905697096481 | erot = 0.374340922351912 | epot = -15.3416798648573 | etot = -14.642433245409 +438000 ekin = 0.320974589857387 | erot = 0.38659693016297 | epot = -15.350004765458 | etot = -14.6424332454377 +439000 ekin = 0.314043077745106 | erot = 0.401520852188694 | epot = -15.3579971753951 | etot = -14.6424332454613 +440000 ekin = 0.304283988018871 | erot = 0.418609132217954 | epot = -15.3653263657147 | etot = -14.6424332454779 +441000 ekin = 0.292006859109421 | erot = 0.437325916197858 | epot = -15.3717660207937 | etot = -14.6424332454864 +442000 ekin = 0.277652365812285 | erot = 0.457119792524558 | epot = -15.3772054038237 | etot = -14.6424332454869 +443000 ekin = 0.261778853587334 | erot = 0.477439412182338 | epot = -15.3816515112496 | etot = -14.6424332454799 +444000 ekin = 0.245040553430229 | erot = 0.497747053383812 | epot = -15.3852208522809 | etot = -14.6424332454669 +445000 ekin = 0.228157260415745 | erot = 0.517529408210577 | epot = -15.3881199140755 | etot = -14.6424332454491 +446000 ekin = 0.211875681724426 | erot = 0.536305196865301 | epot = -15.3906141240194 | etot = -14.6424332454296 +447000 ekin = 0.196923472676264 | erot = 0.553629632762624 | epot = -15.3929863508503 | etot = -14.6424332454114 +448000 ekin = 0.183958277875564 | erot = 0.569096233380439 | epot = -15.3954877566541 | etot = -14.6424332453981 +449000 ekin = 0.173515771308145 | erot = 0.582336947161166 | epot = -15.3982859638623 | etot = -14.6424332453929 +450000 ekin = 0.165962361194716 | erot = 0.593021970155278 | epot = -15.4014175767483 | etot = -14.6424332453983 +451000 ekin = 0.161459280831071 | erot = 0.600860851258448 | epot = -15.4047533775048 | etot = -14.6424332454152 +452000 ekin = 0.159944578250394 | erot = 0.605606408084745 | epot = -15.4079842317782 | etot = -14.6424332454431 +453000 ekin = 0.161137653112604 | erot = 0.607062496375647 | epot = -15.4106333949675 | etot = -14.6424332454792 +454000 ekin = 0.164567591511419 | erot = 0.605095779312697 | epot = -15.4120966163436 | etot = -14.6424332455194 +455000 ekin = 0.169622334208404 | erot = 0.599650455426745 | epot = -15.4117060351936 | etot = -14.6424332455584 +456000 ekin = 0.175611802350263 | erot = 0.590763702898767 | epot = -15.4088087508399 | etot = -14.6424332455909 +457000 ekin = 0.181835621982496 | erot = 0.578578749366124 | epot = -15.4028476169608 | etot = -14.6424332456122 +458000 ekin = 0.18764572703167 | erot = 0.563352302650977 | epot = -15.3934312753017 | etot = -14.6424332456191 +459000 ekin = 0.192495880386128 | erot = 0.545453717150014 | epot = -15.3803828431463 | etot = -14.6424332456101 +460000 ekin = 0.19597338163879 | erot = 0.525354597711273 | epot = -15.3637612249358 | etot = -14.6424332455858 +461000 ekin = 0.197811920993009 | erot = 0.503609203462558 | epot = -15.3438543700042 | etot = -14.6424332455486 +462000 ekin = 0.19788772492106 | erot = 0.480827560282267 | epot = -15.3211485307047 | etot = -14.6424332455014 +463000 ekin = 0.196203198487162 | erot = 0.457644248436047 | epot = -15.2962806923717 | etot = -14.6424332454485 +464000 ekin = 0.192863034127886 | erot = 0.434686220428428 | epot = -15.2699824999498 | etot = -14.6424332453935 +465000 ekin = 0.188047435824139 | erot = 0.412542760090385 | epot = -15.2430234412545 | etot = -14.64243324534 +466000 ekin = 0.181986107554585 | erot = 0.391740010671268 | epot = -15.2161593635165 | etot = -14.6424332452907 +467000 ekin = 0.174935400199653 | erot = 0.372721626734306 | epot = -15.1900902721816 | etot = -14.6424332452476 +468000 ekin = 0.167159826103645 | erot = 0.355836258350829 | epot = -15.1654293296665 | etot = -14.642433245212 +469000 ekin = 0.158918218023908 | erot = 0.341331890764793 | epot = -15.1426833539731 | etot = -14.6424332451844 +470000 ekin = 0.15045418565433 | erot = 0.32935658463347 | epot = -15.1222440154524 | etot = -14.6424332451646 +471000 ekin = 0.141990180750341 | erot = 0.319964871776709 | epot = -15.1043882976792 | etot = -14.6424332451522 +472000 ekin = 0.133724353868939 | erot = 0.313128906245089 | epot = -15.08928650526 | etot = -14.642433245146 +473000 ekin = 0.125829398102414 | erot = 0.308753392324214 | epot = -15.0770160355716 | etot = -14.642433245145 +474000 ekin = 0.118452666363562 | erot = 0.306693264413826 | epot = -15.0675791759251 | etot = -14.6424332451477 +475000 ekin = 0.111716976219122 | erot = 0.306773053290683 | epot = -15.0609232746627 | etot = -14.6424332451529 +476000 ekin = 0.10572165563334 | erot = 0.308806833537627 | epot = -15.0569617343301 | etot = -14.6424332451591 +477000 ekin = 0.100543523675759 | erot = 0.312617617130285 | epot = -15.0555943859712 | etot = -14.6424332451652 +478000 ekin = 0.0962376398644792 | erot = 0.31805505563531 | epot = -15.0567259406699 | etot = -14.6424332451701 +479000 ekin = 0.0928377950024481 | erot = 0.325010357030128 | epot = -15.0602813972058 | etot = -14.6424332451732 +480000 ekin = 0.0903568546345918 | erot = 0.33342742776329 | epot = -15.066217527572 | etot = -14.6424332451741 +481000 ekin = 0.0887871989358495 | erot = 0.343309423709778 | epot = -15.0745298678181 | etot = -14.6424332451725 +482000 ekin = 0.0881016191320247 | erot = 0.354720133057113 | epot = -15.0852549973578 | etot = -14.6424332451687 +483000 ekin = 0.0882551127439553 | erot = 0.367779908272464 | epot = -15.0984682661794 | etot = -14.642433245163 +484000 ekin = 0.0891880440138003 | erot = 0.382656193507601 | epot = -15.1142774826776 | etot = -14.6424332451562 +485000 ekin = 0.0908310739109808 | erot = 0.399549033146284 | epot = -15.1328133522061 | etot = -14.6424332451488 +486000 ekin = 0.0931120890990374 | erot = 0.418672269923129 | epot = -15.1542176041639 | etot = -14.6424332451417 +487000 ekin = 0.0959650526392593 | erot = 0.440231422321011 | epot = -15.1786297200963 | etot = -14.642433245136 +488000 ekin = 0.0993402613867364 | erot = 0.464399451384487 | epot = -15.2061729579036 | etot = -14.6424332451324 +489000 ekin = 0.103214957397678 | erot = 0.491291775403258 | epot = -15.2369399779328 | etot = -14.6424332451318 +490000 ekin = 0.107602676597184 | erot = 0.520941965498208 | epot = -15.2709778872308 | etot = -14.6424332451354 +491000 ekin = 0.112559247664622 | erot = 0.553279563916956 | epot = -15.3082720567259 | etot = -14.6424332451443 +492000 ekin = 0.118183136723597 | erot = 0.588111425308452 | epot = -15.3487278071918 | etot = -14.6424332451598 +493000 ekin = 0.12460804012638 | erot = 0.62510790827898 | epot = -15.3921491935888 | etot = -14.6424332451834 +494000 ekin = 0.131986393312561 | erot = 0.663795156035111 | epot = -15.4382147945646 | etot = -14.6424332452169 +495000 ekin = 0.140463823900159 | erot = 0.703554605721736 | epot = -15.4864516748841 | etot = -14.6424332452622 +496000 ekin = 0.15014640803584 | erot = 0.743630741563187 | epot = -15.5362103949193 | etot = -14.6424332453203 +497000 ekin = 0.161064579071316 | erot = 0.783147917317585 | epot = -15.5866457417809 | etot = -14.642433245392 +498000 ekin = 0.173139219157384 | erot = 0.821136754972775 | epot = -15.6367092196065 | etot = -14.6424332454764 +499000 ekin = 0.186156317833383 | erot = 0.856570103856722 | epot = -15.6851596672614 | etot = -14.6424332455713 +500000 ekin = 0.199756195068936 | erot = 0.888407758274067 | epot = -15.7305971990159 | etot = -14.6424332456729 +501000 ekin = 0.21344151783734 | erot = 0.915648078732879 | epot = -15.7715228423456 | etot = -14.6424332457754 +502000 ekin = 0.226605416598004 | erot = 0.937383433649205 | epot = -15.8064220961192 | etot = -14.642433245872 +503000 ekin = 0.238577508977599 | erot = 0.952855183124955 | epot = -15.833865938058 | etot = -14.6424332459554 +504000 ekin = 0.248682347016341 | erot = 0.961503066788411 | epot = -15.8526186598236 | etot = -14.6424332460188 +505000 ekin = 0.256302488969601 | erot = 0.963003656366721 | epot = -15.8617393913931 | etot = -14.6424332460567 +506000 ekin = 0.260937583144201 | erot = 0.957293217920631 | epot = -15.8606640471306 | etot = -14.6424332460658 +507000 ekin = 0.262251679299254 | erot = 0.944571918258648 | epot = -15.8492568436029 | etot = -14.642433246045 +508000 ekin = 0.260103184111419 | erot = 0.925288564934488 | epot = -15.827824995042 | etot = -14.6424332459961 +509000 ekin = 0.254554875280464 | erot = 0.90010753693787 | epot = -15.7970956581413 | etot = -14.642433245923 +510000 ekin = 0.245864483348196 | erot = 0.869861717985383 | epot = -15.7581594471648 | etot = -14.6424332458312 +511000 ekin = 0.234458914526896 | erot = 0.835496660126456 | epot = -15.7123888203806 | etot = -14.6424332457273 +512000 ekin = 0.22089682023999 | erot = 0.798011684065881 | epot = -15.6613417499238 | etot = -14.642433245618 +513000 ekin = 0.205824805087888 | erot = 0.758403224578321 | epot = -15.6066612751757 | etot = -14.6424332455095 +514000 ekin = 0.189932244116178 | erot = 0.717614706860286 | epot = -15.5499801963839 | etot = -14.6424332454074 +515000 ekin = 0.17390874819978 | erot = 0.676495918872563 | epot = -15.4928379123882 | etot = -14.6424332453159 +516000 ekin = 0.158407108509004 | erot = 0.635773516025323 | epot = -15.4366138697724 | etot = -14.6424332452381 +517000 ekin = 0.1440133501839 | erot = 0.596033149118113 | epot = -15.3824797444781 | etot = -14.6424332451761 +518000 ekin = 0.131224514118008 | erot = 0.557712825688944 | epot = -15.3313705849373 | etot = -14.6424332451304 +519000 ekin = 0.120434042405821 | erot = 0.521106495597703 | epot = -15.283973783104 | etot = -14.6424332451005 +520000 ekin = 0.111924165176696 | erot = 0.48637644319974 | epot = -15.2407338534618 | etot = -14.6424332450854 +521000 ekin = 0.105864424815862 | erot = 0.453572806060421 | epot = -15.2018704759592 | etot = -14.6424332450829 +522000 ekin = 0.102315362067372 | erot = 0.422658367131508 | epot = -15.1674069742899 | etot = -14.642433245091 +523000 ekin = 0.101236366465152 | erot = 0.393536647097 | epot = -15.137206258669 | etot = -14.6424332451069 +524000 ekin = 0.102496717236721 | erot = 0.366081244308229 | epot = -15.1110112066728 | etot = -14.6424332451279 +525000 ekin = 0.105888887336008 | erot = 0.340164343214705 | epot = -15.088486475702 | etot = -14.6424332451513 +526000 ekin = 0.111143247850893 | erot = 0.315682368378702 | epot = -15.0692588614046 | etot = -14.642433245175 +527000 ekin = 0.117943398962381 | erot = 0.292576937807028 | epot = -15.0529535819665 | etot = -14.6424332451971 +528000 ekin = 0.125941474255768 | erot = 0.270849598243881 | epot = -15.0392243177156 | etot = -14.6424332452159 +529000 ekin = 0.134772916010344 | erot = 0.250569317239541 | epot = -15.0277754784805 | etot = -14.6424332452306 +530000 ekin = 0.144070383403707 | erot = 0.231872340652279 | epot = -15.0183759692969 | etot = -14.6424332452409 +531000 ekin = 0.153476601970632 | erot = 0.214954741435395 | epot = -15.010864588653 | etot = -14.642433245247 +532000 ekin = 0.1626560540789 | erot = 0.200058697649321 | epot = -15.0051479969777 | etot = -14.6424332452495 +533000 ekin = 0.171305419081489 | erot = 0.187454143184939 | epot = -15.0011928075153 | etot = -14.6424332452489 +534000 ekin = 0.179162595540411 | erot = 0.177417842695355 | epot = -14.9990136834822 | etot = -14.6424332452464 +535000 ekin = 0.186014006486684 | erot = 0.170212094444257 | epot = -14.9986593461736 | etot = -14.6424332452427 +536000 ekin = 0.191699759240443 | erot = 0.166065149228308 | epot = -15.0001981537074 | etot = -14.6424332452386 +537000 ekin = 0.196116169931545 | erot = 0.165155084981508 | epot = -15.0037045001479 | etot = -14.6424332452349 +538000 ekin = 0.199215220533704 | erot = 0.167598364573368 | epot = -15.0092468303392 | etot = -14.6424332452321 +539000 ekin = 0.201000709669604 | erot = 0.173443713619075 | epot = -15.0168776685195 | etot = -14.6424332452308 +540000 ekin = 0.201521164038046 | erot = 0.182671367033628 | epot = -15.026625776303 | etot = -14.6424332452313 +541000 ekin = 0.200859940141535 | erot = 0.195197211442984 | epot = -15.0384903968185 | etot = -14.642433245234 +542000 ekin = 0.199123298889063 | erot = 0.210880936223687 | epot = -15.0524374803519 | etot = -14.6424332452391 +543000 ekin = 0.196427519384046 | erot = 0.2295370177894 | epot = -15.0683977824198 | etot = -14.6424332452464 +544000 ekin = 0.192886294945241 | erot = 0.25094720200222 | epot = -15.0862667422039 | etot = -14.6424332452565 +545000 ekin = 0.188599710887441 | erot = 0.274873110235132 | epot = -15.1059060663912 | etot = -14.6424332452687 +546000 ekin = 0.183646045242704 | erot = 0.301067663118917 | epot = -15.1271469536446 | etot = -14.642433245283 +547000 ekin = 0.178077473818685 | erot = 0.329284179373518 | epot = -15.1497948984912 | etot = -14.642433245299 +548000 ekin = 0.171920510267331 | erot = 0.359282253783689 | epot = -15.1736360093672 | etot = -14.6424332453162 +549000 ekin = 0.165181670578021 | erot = 0.390829837831202 | epot = -15.1984447537431 | etot = -14.6424332453339 +550000 ekin = 0.157858408655527 | erot = 0.423701326917663 | epot = -15.2239929809248 | etot = -14.6424332453516 +551000 ekin = 0.149954809005965 | erot = 0.457671882716405 | epot = -15.2500599370908 | etot = -14.6424332453685 +552000 ekin = 0.141500835823196 | erot = 0.492508662660419 | epot = -15.2764427438674 | etot = -14.6424332453838 +553000 ekin = 0.132573145481942 | erot = 0.527960055124252 | epot = -15.3029664460031 | etot = -14.6424332453969 +554000 ekin = 0.123314645148993 | erot = 0.563744383269579 | epot = -15.329492273826 | etot = -14.6424332454074 +555000 ekin = 0.11394927090318 | erot = 0.599539792623581 | epot = -15.3559223089418 | etot = -14.642433245415 +556000 ekin = 0.104788088807789 | erot = 0.634977129563578 | epot = -15.3821984637916 | etot = -14.6424332454203 +557000 ekin = 0.0962230654780937 | erot = 0.669637513724418 | epot = -15.4082938246266 | etot = -14.6424332454241 +558000 ekin = 0.0887059614428439 | erot = 0.703055990480566 | epot = -15.4341951973516 | etot = -14.6424332454282 +559000 ekin = 0.0827118847741871 | erot = 0.734732129424035 | epot = -15.4598772596329 | etot = -14.6424332454346 +560000 ekin = 0.0786899547259807 | erot = 0.764147748398847 | epot = -15.4852709485702 | etot = -14.6424332454454 +561000 ekin = 0.0770067720633659 | erot = 0.790791153075989 | epot = -15.5102311706017 | etot = -14.6424332454624 +562000 ekin = 0.0778911706764631 | erot = 0.814186471629129 | epot = -15.534510887792 | etot = -14.6424332454864 +563000 ekin = 0.0813901113672907 | erot = 0.833925925483065 | epot = -15.5577492823675 | etot = -14.6424332455171 +564000 ekin = 0.0873448530219359 | erot = 0.849702302565726 | epot = -15.57948040114 | etot = -14.6424332455523 +565000 ekin = 0.0953935152543113 | erot = 0.861338569497175 | epot = -15.5991653303401 | etot = -14.6424332455886 +566000 ekin = 0.105001366119702 | erot = 0.868811531657282 | epot = -15.6162461433985 | etot = -14.6424332456215 +567000 ekin = 0.115514789210848 | erot = 0.872266750928135 | epot = -15.6302147857853 | etot = -14.6424332456464 +568000 ekin = 0.126230320990576 | erot = 0.872022546760986 | epot = -15.6406861134105 | etot = -14.6424332456589 +569000 ekin = 0.136467575205475 | erot = 0.868561781937934 | epot = -15.6474626027995 | etot = -14.6424332456561 +570000 ekin = 0.145634823229257 | erot = 0.862511177262809 | epot = -15.650579246129 | etot = -14.642433245637 +571000 ekin = 0.153278250260102 | erot = 0.854608991356203 | epot = -15.6503204872187 | etot = -14.6424332456024 +572000 ekin = 0.159109636953932 | erot = 0.845662918616737 | epot = -15.6472058011258 | etot = -14.6424332455552 +573000 ekin = 0.163011362017374 | erot = 0.836500892319944 | epot = -15.6419454998372 | etot = -14.6424332454999 +574000 ekin = 0.165021239080146 | erot = 0.82791805820528 | epot = -15.6353725427274 | etot = -14.642433245442 +575000 ekin = 0.165302195908609 | erot = 0.820623479704234 | epot = -15.628358921 | etot = -14.6424332453872 +576000 ekin = 0.164102988101204 | erot = 0.815190165399022 | epot = -15.6217263988411 | etot = -14.6424332453409 +577000 ekin = 0.16171615238716 | erot = 0.812011817944629 | epot = -15.6161612156398 | etot = -14.642433245308 +578000 ekin = 0.158438569371814 | erot = 0.811269345694708 | epot = -15.6121411603584 | etot = -14.6424332452919 +579000 ekin = 0.154538688869361 | erot = 0.812909695780807 | epot = -15.6098816299448 | etot = -14.6424332452946 +580000 ekin = 0.150232988454484 | erot = 0.816638977241892 | epot = -15.6093052110128 | etot = -14.6424332453164 +581000 ekin = 0.145672809814972 | erot = 0.821931135411058 | epot = -15.610037190582 | etot = -14.642433245356 +582000 ekin = 0.140941476791515 | erot = 0.828052590350937 | epot = -15.6114273125529 | etot = -14.6424332454104 +583000 ekin = 0.136060602599172 | erot = 0.834102246896438 | epot = -15.6125960949711 | etot = -14.6424332454755 +584000 ekin = 0.131003759896596 | erot = 0.839065139158377 | epot = -15.6125021446008 | etot = -14.6424332455458 +585000 ekin = 0.125715216483019 | erot = 0.841876757449112 | epot = -15.6100252195477 | etot = -14.6424332456156 +586000 ekin = 0.120131224768949 | erot = 0.841493945666844 | epot = -15.6040584161145 | etot = -14.6424332456787 +587000 ekin = 0.114201380572134 | erot = 0.836967317753832 | epot = -15.5936019440557 | etot = -14.6424332457297 +588000 ekin = 0.107907808226742 | erot = 0.827509595983301 | epot = -15.5778506499739 | etot = -14.6424332457638 +589000 ekin = 0.101280337909734 | erot = 0.81255426067366 | epot = -15.5562678443609 | etot = -14.6424332457776 +590000 ekin = 0.0944063548788447 | erot = 0.791799488420614 | epot = -15.5286390890685 | etot = -14.642433245769 +591000 ekin = 0.0874345511052151 | erot = 0.76523351922336 | epot = -15.4951013160666 | etot = -14.642433245738 +592000 ekin = 0.0805723392085189 | erot = 0.733139214285282 | epot = -15.45614479918 | etot = -14.6424332456862 +593000 ekin = 0.0740771594080953 | erot = 0.696077455348749 | epot = -15.4125878603736 | etot = -14.6424332456168 +594000 ekin = 0.0682423089599914 | erot = 0.654850963358167 | epot = -15.3655265178524 | etot = -14.6424332455342 +595000 ekin = 0.0633782539014622 | erot = 0.610451848323624 | epot = -15.316263347669 | etot = -14.6424332454439 +596000 ekin = 0.0597906540649622 | erot = 0.563997548401124 | epot = -15.266221447818 | etot = -14.6424332453519 +597000 ekin = 0.0577565493624107 | erot = 0.516660644084268 | epot = -15.2168504387109 | etot = -14.6424332452643 +598000 ekin = 0.0575003158536292 | erot = 0.46959829435364 | epot = -15.1695318553937 | etot = -14.6424332451864 +599000 ekin = 0.0591710965286411 | erot = 0.423886769451092 | epot = -15.125491111103 | etot = -14.6424332451233 +600000 ekin = 0.0628234356891151 | erot = 0.380465849281473 | epot = -15.085722530049 | etot = -14.6424332450784 +601000 ekin = 0.0684027903378462 | erot = 0.340096852289088 | epot = -15.0509328876808 | etot = -14.6424332450539 +602000 ekin = 0.0757374499128992 | erot = 0.303336891508859 | epot = -15.0215075864721 | etot = -14.6424332450503 +603000 ekin = 0.0845381560106908 | erot = 0.270530726252483 | epot = -14.9975021273299 | etot = -14.6424332450667 +604000 ekin = 0.0944063594078219 | erot = 0.241820347963514 | epot = -14.9786599524718 | etot = -14.6424332451004 +605000 ekin = 0.104851562460546 | erot = 0.217171224791095 | epot = -14.9644560323987 | etot = -14.6424332451471 +606000 ekin = 0.115317556389809 | erot = 0.196412930356164 | epot = -14.9541637319473 | etot = -14.6424332452013 +607000 ekin = 0.125216580353243 | erot = 0.179290709847465 | epot = -14.9469405354577 | etot = -14.6424332452569 +608000 ekin = 0.133969542490526 | erot = 0.165523445157702 | epot = -14.9419262329557 | etot = -14.6424332453075 +609000 ekin = 0.141049537028475 | erot = 0.154862582265136 | epot = -14.9383453646401 | etot = -14.6424332453465 +610000 ekin = 0.146025095175903 | erot = 0.147146040888474 | epot = -14.9356043814332 | etot = -14.6424332453689 +611000 ekin = 0.148599079335708 | erot = 0.142341118193759 | epot = -14.9333734429004 | etot = -14.6424332453709 +612000 ekin = 0.148639027542189 | erot = 0.140571068727531 | epot = -14.9316433416207 | etot = -14.6424332453509 +613000 ekin = 0.146195193893286 | erot = 0.142121441395761 | epot = -14.9307498805988 | etot = -14.6424332453097 +614000 ekin = 0.141503544705005 | erot = 0.147424293659447 | epot = -14.931361083615 | etot = -14.6424332452505 +615000 ekin = 0.134972482669537 | erot = 0.157020849768784 | epot = -14.9344265776169 | etot = -14.6424332451786 +616000 ekin = 0.127153892887427 | erot = 0.171505679772597 | epot = -14.941092817761 | etot = -14.642433245101 +617000 ekin = 0.11870096049717 | erot = 0.191457667915229 | epot = -14.9525918734383 | etot = -14.6424332450259 +618000 ekin = 0.110316794781908 | erot = 0.217364584491545 | epot = -14.9701146242349 | etot = -14.6424332449614 +619000 ekin = 0.102698942666063 | erot = 0.24954877623369 | epot = -14.9946809638151 | etot = -14.6424332449153 +620000 ekin = 0.0964852203315362 | erot = 0.288101317493775 | epot = -15.0270197827191 | etot = -14.6424332448938 +621000 ekin = 0.0922059091525968 | erot = 0.332831044367712 | epot = -15.0674701984216 | etot = -14.6424332449013 +622000 ekin = 0.0902463647100715 | erot = 0.38323345186412 | epot = -15.1159130615138 | etot = -14.6424332449397 +623000 ekin = 0.0908226920702821 | erot = 0.438482716267927 | epot = -15.1717386533468 | etot = -14.6424332450086 +624000 ekin = 0.0939716062521676 | erot = 0.497448307340542 | epot = -15.2338531586981 | etot = -14.6424332451054 +625000 ekin = 0.0995541611224928 | erot = 0.558735886785353 | epot = -15.3007232931327 | etot = -14.6424332452249 +626000 ekin = 0.10727185932578 | erot = 0.620750477457182 | epot = -15.3704555821433 | etot = -14.6424332453603 +627000 ekin = 0.11669282673767 | erot = 0.681778220901769 | epot = -15.440904293143 | etot = -14.6424332455036 +628000 ekin = 0.127285245273611 | erot = 0.740081431769978 | epot = -15.5097999226894 | etot = -14.6424332456458 +629000 ekin = 0.138455039153878 | erot = 0.794000196770909 | epot = -15.574888481703 | etot = -14.6424332457782 +630000 ekin = 0.149584842937125 | erot = 0.842052640240603 | epot = -15.6340707290701 | etot = -14.6424332458924 +631000 ekin = 0.16007149985305 | erot = 0.883025442878479 | epot = -15.6855301887134 | etot = -14.6424332459819 +632000 ekin = 0.169359720292797 | erot = 0.916046503426873 | epot = -15.7278394697614 | etot = -14.6424332460418 +633000 ekin = 0.17697005369257 | erot = 0.940632922941154 | epot = -15.7600362227032 | etot = -14.6424332460695 +634000 ekin = 0.182519961289978 | erot = 0.956709735134137 | epot = -15.781662942489 | etot = -14.6424332460649 +635000 ekin = 0.185737466035669 | erot = 0.964597760206484 | epot = -15.7927684722726 | etot = -14.6424332460304 +636000 ekin = 0.186467519303327 | erot = 0.964972204256472 | epot = -15.7938729695301 | etot = -14.6424332459703 +637000 ekin = 0.184671774604503 | erot = 0.958796660376594 | epot = -15.7859016808714 | etot = -14.6424332458903 +638000 ekin = 0.180422825778069 | erot = 0.947239527072976 | epot = -15.770095598648 | etot = -14.6424332457969 +639000 ekin = 0.173894119064868 | erot = 0.931581224196161 | epot = -15.7479085889582 | etot = -14.6424332456971 +640000 ekin = 0.165346701827808 | erot = 0.913120838753317 | epot = -15.7209007861785 | etot = -14.6424332455974 +641000 ekin = 0.155113786103713 | erot = 0.893090060089577 | epot = -15.6906370916966 | etot = -14.6424332455033 +642000 ekin = 0.143583869244232 | erot = 0.872580710306069 | epot = -15.6585978249697 | etot = -14.6424332454194 +643000 ekin = 0.131182953689577 | erot = 0.852490168054228 | epot = -15.6261063670927 | etot = -14.6424332453489 +644000 ekin = 0.11835630576118 | erot = 0.833486853990155 | epot = -15.5942764050452 | etot = -14.6424332452939 +645000 ekin = 0.105550209085084 | erot = 0.815995971212681 | epot = -15.5639794255528 | etot = -14.642433245255 +646000 ekin = 0.093194274419463 | erot = 0.800204061931152 | epot = -15.5358315815826 | etot = -14.642433245232 +647000 ekin = 0.0816850001800759 | erot = 0.786079744440879 | epot = -15.5101979898445 | etot = -14.6424332452235 +648000 ekin = 0.0713713598437969 | erot = 0.773407243193161 | epot = -15.4872118482646 | etot = -14.6424332452277 +649000 ekin = 0.0625431628717073 | erot = 0.761828976530834 | epot = -15.4668053846445 | etot = -14.642433245242 +650000 ekin = 0.0554227735503065 | erot = 0.750893453414394 | epot = -15.4487494722282 | etot = -14.6424332452635 +651000 ekin = 0.0501605027658154 | erot = 0.740104978449003 | epot = -15.4326987265042 | etot = -14.6424332452894 +652000 ekin = 0.0468336713663407 | erot = 0.728972100421355 | epot = -15.4182390171044 | etot = -14.6424332453167 +653000 ekin = 0.0454490492573823 | erot = 0.717052285945779 | epot = -15.4049345805458 | etot = -14.6424332453426 +654000 ekin = 0.0459481524943509 | erot = 0.70399086978471 | epot = -15.392372267644 | etot = -14.6424332453649 +655000 ekin = 0.0482147495286276 | erot = 0.689552835107397 | epot = -15.3802008300174 | etot = -14.6424332453814 +656000 ekin = 0.0520838761262644 | erot = 0.673646332749874 | epot = -15.3681634542669 | etot = -14.6424332453908 +657000 ekin = 0.0573516620848622 | erot = 0.656337023115527 | epot = -15.3561219305923 | etot = -14.6424332453919 +658000 ekin = 0.0637853134928166 | erot = 0.637852348219607 | epot = -15.344070907097 | etot = -14.6424332453846 +659000 ekin = 0.0711326702869886 | erot = 0.618574815847844 | epot = -15.3321407315043 | etot = -14.6424332453694 +660000 ekin = 0.0791308828101371 | erot = 0.599023454708784 | epot = -15.3205875828668 | etot = -14.6424332453479 +661000 ekin = 0.0875139366233974 | erot = 0.57982293974748 | epot = -15.309770121693 | etot = -14.6424332453222 +662000 ekin = 0.0960190004199823 | erot = 0.561660610347651 | epot = -15.3001128560629 | etot = -14.6424332452952 +663000 ekin = 0.104391848885353 | erot = 0.545232746054702 | epot = -15.2920578402108 | etot = -14.6424332452707 +664000 ekin = 0.112391863390337 | erot = 0.531182949318112 | epot = -15.2860080579609 | etot = -14.6424332452524 +665000 ekin = 0.119797262721372 | erot = 0.520037124796779 | epot = -15.2822676327621 | etot = -14.6424332452439 +666000 ekin = 0.126411190063575 | erot = 0.512141060960667 | epot = -15.2809854962725 | etot = -14.6424332452483 +667000 ekin = 0.132069035725156 | erot = 0.50760768172899 | epot = -15.2821099627212 | etot = -14.6424332452671 +668000 ekin = 0.136646914542223 | erot = 0.506281315754211 | epot = -15.2853614755972 | etot = -14.6424332453008 +669000 ekin = 0.140070616013037 | erot = 0.507725566171581 | epot = -15.2902294275325 | etot = -14.6424332453479 +670000 ekin = 0.142323740906691 | erot = 0.511239425098608 | epot = -15.2959964114102 | etot = -14.6424332454049 +671000 ekin = 0.143453306303075 | erot = 0.515903234044913 | epot = -15.3017897858151 | etot = -14.6424332454671 +672000 ekin = 0.143571012732429 | erot = 0.520652256718095 | epot = -15.3066565149792 | etot = -14.6424332455287 +673000 ekin = 0.142848733836965 | erot = 0.524371563356991 | epot = -15.3096535427773 | etot = -14.6424332455833 +674000 ekin = 0.141507613277731 | erot = 0.526002362930676 | epot = -15.3099432218337 | etot = -14.6424332456253 +675000 ekin = 0.139801302825604 | erot = 0.524647629024546 | epot = -15.3068821775003 | etot = -14.6424332456501 +676000 ekin = 0.137995095210655 | erot = 0.519664439041476 | epot = -15.3000927799068 | etot = -14.6424332456546 +677000 ekin = 0.136343677285201 | erot = 0.510732098517963 | epot = -15.2895090214411 | etot = -14.6424332456379 +678000 ekin = 0.135070664122621 | erot = 0.497888575256477 | epot = -15.2753924849801 | etot = -14.642433245601 +679000 ekin = 0.134352810444884 | erot = 0.481532294132544 | epot = -15.2583183501238 | etot = -14.6424332455464 +680000 ekin = 0.134310862655773 | erot = 0.462390968605323 | epot = -15.2391350767392 | etot = -14.6424332454781 +681000 ekin = 0.135007638923145 | erot = 0.441462941784857 | epot = -15.218903826109 | etot = -14.642433245401 +682000 ekin = 0.13645246152461 | erot = 0.419938865037855 | epot = -15.1988245718826 | etot = -14.6424332453201 +683000 ekin = 0.138609887397967 | erot = 0.399112293315506 | epot = -15.180155425954 | etot = -14.6424332452405 +684000 ekin = 0.141410065648281 | erot = 0.38028718176242 | epot = -15.164130492578 | etot = -14.6424332451673 +685000 ekin = 0.144758102722259 | erot = 0.364688846299456 | epot = -15.1518801941268 | etot = -14.6424332451051 +686000 ekin = 0.148540467119441 | erot = 0.353383275614529 | epot = -15.1443569877921 | etot = -14.6424332450581 +687000 ekin = 0.152627512098729 | erot = 0.347208212230897 | epot = -15.1422689693592 | etot = -14.6424332450296 +688000 ekin = 0.156872371008247 | erot = 0.346718408271177 | epot = -15.1460240243021 | etot = -14.6424332450226 +689000 ekin = 0.161107527974783 | erot = 0.35214694111545 | epot = -15.1556877141289 | etot = -14.6424332450387 +690000 ekin = 0.165141087380649 | erot = 0.36338430494212 | epot = -15.1709586374008 | etot = -14.6424332450781 +691000 ekin = 0.168755042649078 | erot = 0.379976931156632 | epot = -15.1911652189454 | etot = -14.6424332451396 +692000 ekin = 0.171707649703689 | erot = 0.401146558397852 | epot = -15.215287453322 | etot = -14.6424332452204 +693000 ekin = 0.173741393443089 | erot = 0.42583123278867 | epot = -15.2420058715475 | etot = -14.6424332453157 +694000 ekin = 0.174597110624771 | erot = 0.452747528140126 | epot = -15.2697778841841 | etot = -14.6424332454192 +695000 ekin = 0.174033757472238 | erot = 0.480471830922422 | epot = -15.2969388339178 | etot = -14.6424332455232 +696000 ekin = 0.171852263364757 | erot = 0.507536398158356 | epot = -15.3218219071425 | etot = -14.6424332456194 +697000 ekin = 0.167921065290933 | erot = 0.532533688693164 | epot = -15.3428879996837 | etot = -14.6424332456996 +698000 ekin = 0.162200409477029 | erot = 0.554220619925199 | epot = -15.3588542751586 | etot = -14.6424332457564 +699000 ekin = 0.154762415715643 | erot = 0.571613361028106 | epot = -15.3688090225278 | etot = -14.642433245784 +700000 ekin = 0.145804230008803 | erot = 0.584063387088072 | epot = -15.3723008628759 | etot = -14.6424332457791 +701000 ekin = 0.135652269558616 | erot = 0.591306922721422 | epot = -15.3693924380207 | etot = -14.6424332457407 +702000 ekin = 0.124756460207487 | erot = 0.593482464349051 | epot = -15.3606721702277 | etot = -14.6424332456711 +703000 ekin = 0.113674325951271 | erot = 0.591114401856995 | epot = -15.3472219733833 | etot = -14.642433245575 +704000 ekin = 0.1030456759456 | erot = 0.585064323196589 | epot = -15.3305432446015 | etot = -14.6424332454593 +705000 ekin = 0.0935593581963262 | erot = 0.576454826534689 | epot = -15.3124474300639 | etot = -14.6424332453329 +706000 ekin = 0.0859140824284925 | erot = 0.566573150256724 | epot = -15.2949204778902 | etot = -14.642433245205 +707000 ekin = 0.0807756759557919 | erot = 0.556763427609511 | epot = -15.279972348651 | etot = -14.6424332450857 +708000 ekin = 0.0787333622600079 | erot = 0.548316855291324 | epot = -15.2694834625352 | etot = -14.6424332449839 +709000 ekin = 0.0802577669151073 | erot = 0.542368667954005 | epot = -15.2650596797768 | etot = -14.6424332449077 +710000 ekin = 0.0856633545528672 | erot = 0.539809747049325 | epot = -15.2679063464655 | etot = -14.6424332448633 +711000 ekin = 0.095077851902745 | erot = 0.541219180891425 | epot = -15.278730277649 | etot = -14.6424332448548 +712000 ekin = 0.108420876622167 | erot = 0.546822307911541 | epot = -15.2976764294173 | etot = -14.6424332448836 +713000 ekin = 0.125393451694849 | erot = 0.556476834657793 | epot = -15.3243035313014 | etot = -14.6424332449487 +714000 ekin = 0.145479367621451 | erot = 0.56968760011942 | epot = -15.3576002127876 | etot = -14.6424332450467 +715000 ekin = 0.167958541116837 | erot = 0.585648522303156 | epot = -15.396040308592 | etot = -14.642433245172 +716000 ekin = 0.191931735851211 | erot = 0.603308292531433 | epot = -15.4376732736996 | etot = -14.6424332453169 +717000 ekin = 0.216355400176877 | erot = 0.621454592037058 | epot = -15.4802432376869 | etot = -14.6424332454729 +718000 ekin = 0.24008505651043 | erot = 0.638810139731555 | epot = -15.5213284418724 | etot = -14.6424332456304 +719000 ekin = 0.261925698575348 | erot = 0.654132895986132 | epot = -15.5584918403414 | etot = -14.6424332457799 +720000 ekin = 0.280687969311602 | erot = 0.6663123798671 | epot = -15.5894335950909 | etot = -14.6424332459122 +721000 ekin = 0.295249345589177 | erot = 0.674454385927726 | epot = -15.612136977536 | etot = -14.6424332460191 +722000 ekin = 0.304619886333769 | erot = 0.677947410255128 | epot = -15.6250005426823 | etot = -14.6424332460934 +723000 ekin = 0.308011983728025 | erot = 0.676505724570436 | epot = -15.6269509544278 | etot = -14.6424332461294 +724000 ekin = 0.304912667284422 | erot = 0.670186105899586 | epot = -15.617532019307 | etot = -14.642433246123 +725000 ekin = 0.295155116711621 | erot = 0.659377522489412 | epot = -15.596965885273 | etot = -14.642433246072 +726000 ekin = 0.278983134900163 | erot = 0.644765363158375 | epot = -15.5661817440352 | etot = -14.6424332459767 +727000 ekin = 0.257098790794435 | erot = 0.627273860362892 | epot = -15.5268058969976 | etot = -14.6424332458402 +728000 ekin = 0.230680158274999 | erot = 0.607992016180427 | epot = -15.4811054201245 | etot = -14.6424332456691 +729000 ekin = 0.201354496276734 | erot = 0.588089464034349 | epot = -15.4318772057847 | etot = -14.6424332454737 +730000 ekin = 0.171114103979347 | erot = 0.56872921471559 | epot = -15.3822765639634 | etot = -14.6424332452685 +731000 ekin = 0.142168923912302 | erot = 0.55098413507048 | epot = -15.335586304054 | etot = -14.6424332450712 +732000 ekin = 0.116742007100633 | erot = 0.535763349043665 | epot = -15.2949386010453 | etot = -14.642433244901 +733000 ekin = 0.09682930275761 | erot = 0.523753647321524 | epot = -15.2630161948552 | etot = -14.6424332447761 +734000 ekin = 0.0839596135620733 | erot = 0.515379592338451 | epot = -15.2417724506113 | etot = -14.6424332447107 +735000 ekin = 0.0789983701793142 | erot = 0.510784464195818 | epot = -15.2322160790872 | etot = -14.6424332447121 +736000 ekin = 0.0820355551944443 | erot = 0.509832642266179 | epot = -15.2343014422398 | etot = -14.6424332447791 +737000 ekin = 0.0923827123871823 | erot = 0.512132550855379 | epot = -15.2469485081446 | etot = -14.642433244902 +738000 ekin = 0.10868044851431 | erot = 0.517077971027559 | epot = -15.2681916646065 | etot = -14.6424332450646 +739000 ekin = 0.129093715683514 | erot = 0.523904364926965 | epot = -15.2954313258571 | etot = -14.6424332452466 +740000 ekin = 0.151555277793959 | erot = 0.531755895780137 | epot = -15.3257444190018 | etot = -14.6424332454277 +741000 ekin = 0.174012721806636 | erot = 0.539758083454087 | epot = -15.3562040508504 | etot = -14.6424332455896 +742000 ekin = 0.194640916831482 | erot = 0.54709054970013 | epot = -15.3841647122503 | etot = -14.6424332457187 +743000 ekin = 0.211995737398838 | erot = 0.553054125338314 | epot = -15.4074831085433 | etot = -14.6424332458062 +744000 ekin = 0.225100508723079 | erot = 0.557126762310524 | epot = -15.424660516882 | etot = -14.6424332458484 +745000 ekin = 0.233469424487108 | erot = 0.559003260239957 | epot = -15.4349059305735 | etot = -14.6424332458464 +746000 ekin = 0.237079913465558 | erot = 0.558614810500983 | epot = -15.4381279697713 | etot = -14.6424332458048 +747000 ekin = 0.236308652985589 | erot = 0.556125790084016 | epot = -15.4348676888005 | etot = -14.6424332457309 +748000 ekin = 0.231845097888752 | erot = 0.55190707933143 | epot = -15.4261854228542 | etot = -14.642433245634 +749000 ekin = 0.224593843485221 | erot = 0.546487360031015 | epot = -15.4135144490412 | etot = -14.6424332455249 +750000 ekin = 0.215574369393402 | erot = 0.540486233486425 | epot = -15.3984938482944 | etot = -14.6424332454146 +751000 ekin = 0.205824583428198 | erot = 0.534535356766148 | epot = -15.3827931855081 | etot = -14.6424332453138 +752000 ekin = 0.196313335743884 | erot = 0.52919581522017 | epot = -15.3679423961961 | etot = -14.642433245232 +753000 ekin = 0.187866475789629 | erot = 0.524881252733656 | epot = -15.3551809737001 | etot = -14.6424332451768 +754000 ekin = 0.181110613628486 | erot = 0.521796491099562 | epot = -15.3453403498807 | etot = -14.6424332451526 +755000 ekin = 0.176438042206913 | erot = 0.519900210808863 | epot = -15.3387714981765 | etot = -14.6424332451607 +756000 ekin = 0.173994962649932 | erot = 0.518897676286876 | epot = -15.3353258841353 | etot = -14.6424332451985 +757000 ekin = 0.173693190273803 | erot = 0.518265706184404 | epot = -15.3343921417187 | etot = -14.6424332452605 +758000 ekin = 0.175243155018275 | erot = 0.517307659823502 | epot = -15.3349840601801 | etot = -14.6424332453383 +759000 ekin = 0.178203703096672 | erot = 0.515231902166426 | epot = -15.3358688506853 | etot = -14.6424332454222 +760000 ekin = 0.182042463552542 | erot = 0.511243837950911 | epot = -15.3357195470056 | etot = -14.6424332455021 +761000 ekin = 0.186199747764937 | erot = 0.504639825549636 | epot = -15.3332728188833 | etot = -14.6424332455687 +762000 ekin = 0.190149235948647 | erot = 0.494891409035961 | epot = -15.3274738905993 | etot = -14.6424332456147 +763000 ekin = 0.193449921097656 | erot = 0.48171023828929 | epot = -15.3175934050219 | etot = -14.642433245635 +764000 ekin = 0.195785552428858 | erot = 0.465087294353624 | epot = -15.3033060924099 | etot = -14.6424332456274 +765000 ekin = 0.196989678186435 | erot = 0.445303873494018 | epot = -15.2847267972728 | etot = -14.6424332455924 +766000 ekin = 0.197055919183657 | erot = 0.422915440293833 | epot = -15.2624046050103 | etot = -14.6424332455328 +767000 ekin = 0.196134076493791 | erot = 0.398712320924463 | epot = -15.2372796428714 | etot = -14.6424332454532 +768000 ekin = 0.19451309665161 | erot = 0.373662938959324 | epot = -15.2106092809708 | etot = -14.6424332453598 +769000 ekin = 0.192592017625545 | erot = 0.348845887485747 | epot = -15.183871150371 | etot = -14.6424332452597 +770000 ekin = 0.190840163684042 | erot = 0.325376840212043 | epot = -15.1586502490567 | etot = -14.6424332451606 +771000 ekin = 0.189748397224706 | erot = 0.304335529899335 | epot = -15.1365171721945 | etot = -14.6424332450705 +772000 ekin = 0.189774341847512 | erot = 0.286697153920059 | epot = -15.1189047407643 | etot = -14.6424332449968 +773000 ekin = 0.191286034497103 | erot = 0.273271857835136 | epot = -15.1069911372781 | etot = -14.6424332449458 +774000 ekin = 0.194510000604928 | erot = 0.264655458968671 | epot = -15.1015987044965 | etot = -14.6424332449229 +775000 ekin = 0.1994906396753 | erot = 0.261194193154413 | epot = -15.1031180777602 | etot = -14.6424332449305 +776000 ekin = 0.20606747706162 | erot = 0.262965803934266 | epot = -15.1114665259645 | etot = -14.6424332449687 +777000 ekin = 0.213875019082075 | erot = 0.269778568411878 | epot = -15.1260868325288 | etot = -14.6424332450348 +778000 ekin = 0.222366868961501 | erot = 0.281188790675803 | epot = -15.1459889047609 | etot = -14.6424332451236 +779000 ekin = 0.23086210226578 | erot = 0.296535944176041 | epot = -15.1698312916694 | etot = -14.6424332452276 +780000 ekin = 0.238608567016832 | erot = 0.314993169091967 | epot = -15.1960349814467 | etot = -14.6424332453379 +781000 ekin = 0.244855557739749 | erot = 0.335629445236581 | epot = -15.2229182484218 | etot = -14.6424332454454 +782000 ekin = 0.24892761247725 | erot = 0.357478674286814 | epot = -15.2488395323052 | etot = -14.6424332455412 +783000 ekin = 0.250291897528933 | erot = 0.379610269028307 | epot = -15.2723354121746 | etot = -14.6424332456174 +784000 ekin = 0.248613283253142 | erot = 0.401195731122951 | epot = -15.2922422600441 | etot = -14.642433245668 +785000 ekin = 0.243793133451306 | erot = 0.421566090466591 | epot = -15.307792469607 | etot = -14.6424332456891 +786000 ekin = 0.235989501853544 | erot = 0.440255905206922 | epot = -15.3186786527391 | etot = -14.6424332456787 +787000 ekin = 0.225617610785755 | erot = 0.457030673432498 | epot = -15.3250815298558 | etot = -14.6424332456375 +788000 ekin = 0.213330260903068 | erot = 0.471895861696116 | epot = -15.3276593681681 | etot = -14.6424332455689 +789000 ekin = 0.199978499678474 | erot = 0.485087183883212 | epot = -15.3274989290401 | etot = -14.6424332454784 +790000 ekin = 0.186553834704413 | erot = 0.497043141243068 | epot = -15.3260302213206 | etot = -14.6424332453731 +791000 ekin = 0.174114766793401 | erot = 0.508362048570016 | epot = -15.3249100606255 | etot = -14.6424332452621 +792000 ekin = 0.163702420432354 | erot = 0.519746739181041 | epot = -15.3258824047684 | etot = -14.642433245155 +793000 ekin = 0.156252224966272 | erot = 0.531940822989567 | epot = -15.3306262930174 | etot = -14.6424332450615 +794000 ekin = 0.152510350034305 | erot = 0.545660777315136 | epot = -15.3406043723396 | etot = -14.6424332449902 +795000 ekin = 0.15296425115691 | erot = 0.561528326981077 | epot = -15.3569258230862 | etot = -14.6424332449482 +796000 ekin = 0.157795747355293 | erot = 0.58000757877803 | epot = -15.3802365710733 | etot = -14.64243324494 +797000 ekin = 0.166862457855209 | erot = 0.601351255569628 | epot = -15.4106469583921 | etot = -14.6424332449673 +798000 ekin = 0.179709603428639 | erot = 0.625560121845548 | epot = -15.4477029703033 | etot = -14.6424332450291 +799000 ekin = 0.195609966057174 | erot = 0.652359247176621 | epot = -15.4904024583554 | etot = -14.6424332451216 +800000 ekin = 0.213626158786275 | erot = 0.681194021873727 | epot = -15.5372534258987 | etot = -14.6424332452387 +801000 ekin = 0.23268704018842 | erot = 0.711247726386662 | epot = -15.5863680119477 | etot = -14.6424332453727 +802000 ekin = 0.251669429101161 | erot = 0.74148091983623 | epot = -15.6355835944521 | etot = -14.6424332455147 +803000 ekin = 0.269477067853805 | erot = 0.77069100842129 | epot = -15.6826013219308 | etot = -14.6424332456557 +804000 ekin = 0.285110541453744 | erot = 0.797588259158567 | epot = -15.7251320463987 | etot = -14.6424332457864 +805000 ekin = 0.297723982502972 | erot = 0.820882528799733 | epot = -15.7610397572013 | etot = -14.6424332458986 +806000 ekin = 0.306666387684833 | erot = 0.839373432913609 | epot = -15.7884730665839 | etot = -14.6424332459854 +807000 ekin = 0.31150697555439 | erot = 0.852035914445983 | epot = -15.805976136042 | etot = -14.6424332460416 +808000 ekin = 0.312045176252642 | erot = 0.858093398528306 | epot = -15.8125718208452 | etot = -14.6424332460642 +809000 ekin = 0.308306642387692 | erot = 0.857071970758726 | epot = -15.8078118591988 | etot = -14.6424332460524 +810000 ekin = 0.300527220561155 | erot = 0.848831113928873 | epot = -15.7917915804976 | etot = -14.6424332460076 +811000 ekin = 0.289127204421254 | erot = 0.833569138622274 | epot = -15.7651295889768 | etot = -14.6424332459333 +812000 ekin = 0.274678427602453 | erot = 0.81180411649313 | epot = -15.7289157899302 | etot = -14.6424332458346 +813000 ekin = 0.25786683558395 | erot = 0.784333459542784 | epot = -15.6846335408444 | etot = -14.6424332457177 +814000 ekin = 0.239453080594243 | erot = 0.752176980196514 | epot = -15.6340633063802 | etot = -14.6424332455895 +815000 ekin = 0.220233415151703 | erot = 0.716509170266734 | epot = -15.5791758308754 | etot = -14.642433245457 +816000 ekin = 0.201002751046678 | erot = 0.678586569748113 | epot = -15.5220225661216 | etot = -14.6424332453268 +817000 ekin = 0.182521261080269 | erot = 0.639675603864976 | epot = -15.4646301101501 | etot = -14.6424332452049 +818000 ekin = 0.16548540152786 | erot = 0.600985363831456 | epot = -15.4089040104558 | etot = -14.6424332450964 +819000 ekin = 0.15050378978042 | erot = 0.563608719249299 | epot = -15.3565457540354 | etot = -14.6424332450057 +820000 ekin = 0.138078032178478 | erot = 0.528474068972393 | epot = -15.3089853460865 | etot = -14.6424332449356 +821000 ekin = 0.128588386730135 | erot = 0.496309093117806 | epot = -15.2673307247362 | etot = -14.6424332448883 +822000 ekin = 0.122284066136812 | erot = 0.467617125515789 | epot = -15.2323344365172 | etot = -14.6424332448646 +823000 ekin = 0.119278020924339 | erot = 0.44266622847877 | epot = -15.2043774942677 | etot = -14.6424332448646 +824000 ekin = 0.119546158603677 | erot = 0.421490682738665 | epot = -15.1834700862295 | etot = -14.6424332448872 +825000 ekin = 0.122931110514549 | erot = 0.403904342223771 | epot = -15.1692686976685 | etot = -14.6424332449302 +826000 ekin = 0.129150803764327 | erot = 0.389525075000029 | epot = -15.161109123755 | etot = -14.6424332449907 +827000 ekin = 0.137812176399179 | erot = 0.377809252270532 | epot = -15.1580546737345 | etot = -14.6424332450648 +828000 ekin = 0.148430331608382 | erot = 0.368094906962796 | epot = -15.1589584837191 | etot = -14.6424332451479 +829000 ekin = 0.160453205761696 | erot = 0.359651737511967 | epot = -15.1625381885082 | etot = -14.6424332452346 +830000 ekin = 0.17329138289678 | erot = 0.351735589545236 | epot = -15.1674602177611 | etot = -14.6424332453191 +831000 ekin = 0.186352012962992 | erot = 0.343644456329796 | epot = -15.1724297146884 | etot = -14.6424332453957 +832000 ekin = 0.19907492460549 | erot = 0.334772487920949 | epot = -15.1762806579855 | etot = -14.642433245459 +833000 ekin = 0.21096808488054 | erot = 0.324658115188717 | epot = -15.1780594455737 | etot = -14.6424332455044 +834000 ekin = 0.22163875725698 | erot = 0.313022323442326 | epot = -15.1770943262282 | etot = -14.6424332455289 +835000 ekin = 0.230816330001966 | erot = 0.299793483326653 | epot = -15.1730430588596 | etot = -14.642433245531 +836000 ekin = 0.238363132174234 | erot = 0.28511603996084 | epot = -15.1659124176466 | etot = -14.6424332455115 +837000 ekin = 0.244270841530998 | erot = 0.269341751259632 | epot = -15.1560458382641 | etot = -14.6424332454734 +838000 ekin = 0.248642320235733 | erot = 0.25300390410384 | epot = -15.1440794697607 | etot = -14.6424332454212 +839000 ekin = 0.251661569327697 | erot = 0.23677675898714 | epot = -15.1308715736755 | etot = -14.6424332453607 +840000 ekin = 0.253557306828274 | erot = 0.221424057161473 | epot = -15.1174146092878 | etot = -14.642433245298 +841000 ekin = 0.254567562696821 | erot = 0.207741475743574 | epot = -15.104742283679 | etot = -14.6424332452386 +842000 ekin = 0.254912814683751 | erot = 0.196498262354278 | epot = -15.0938443222248 | etot = -14.6424332451868 +843000 ekin = 0.254783130765828 | erot = 0.188382921787058 | epot = -15.085599297698 | etot = -14.6424332451451 +844000 ekin = 0.254340789697888 | erot = 0.183956927272106 | epot = -15.0807309620847 | etot = -14.6424332451147 +845000 ekin = 0.253734932891713 | erot = 0.183619247980611 | epot = -15.0797874259676 | etot = -14.6424332450953 +846000 ekin = 0.253120504196155 | erot = 0.187583282239862 | epot = -15.0831370315226 | etot = -14.6424332450866 +847000 ekin = 0.252671650088266 | erot = 0.195866742639111 | epot = -15.0909716378154 | etot = -14.642433245088 +848000 ekin = 0.25258091531028 | erot = 0.20829422246314 | epot = -15.1033083828732 | etot = -14.6424332450998 +849000 ekin = 0.253039966848252 | erot = 0.224511555531826 | epot = -15.1199847675027 | etot = -14.6424332451227 +850000 ekin = 0.254204001798515 | erot = 0.244010590097797 | epot = -15.1406478370536 | etot = -14.6424332451573 +851000 ekin = 0.256148339026787 | erot = 0.26616256360263 | epot = -15.1647441478333 | etot = -14.6424332452039 +852000 ekin = 0.258829686440588 | erot = 0.290257858698213 | epot = -15.1915207904 | etot = -14.6424332452612 +853000 ekin = 0.262064657828587 | erot = 0.315549558167727 | epot = -15.2200474613225 | etot = -14.6424332453262 +854000 ekin = 0.265534116122648 | erot = 0.341297947736379 | epot = -15.2492653092531 | etot = -14.6424332453941 +855000 ekin = 0.26881517465358 | erot = 0.366813004430893 | epot = -15.2780614245436 | etot = -14.6424332454591 +856000 ekin = 0.271435486954603 | erot = 0.391492007901445 | epot = -15.305360740371 | etot = -14.642433245515 +857000 ekin = 0.272939108063008 | erot = 0.414849750473414 | epot = -15.3302221040928 | etot = -14.6424332455564 +858000 ekin = 0.272951155039785 | erot = 0.436539390688027 | epot = -15.3519237913071 | etot = -14.6424332455793 +859000 ekin = 0.271229880676472 | erot = 0.456362750059341 | epot = -15.3700258763176 | etot = -14.6424332455817 +860000 ekin = 0.267698633833911 | erot = 0.474269718460682 | epot = -15.3844015978589 | etot = -14.6424332455643 +861000 ekin = 0.262455001752904 | erot = 0.490347316007815 | epot = -15.3952355632896 | etot = -14.6424332455289 +862000 ekin = 0.255758797176706 | erot = 0.504799761298941 | epot = -15.402991803955 | etot = -14.6424332454794 +863000 ekin = 0.248003564341433 | erot = 0.517921532812514 | epot = -15.4083583425743 | etot = -14.6424332454204 +864000 ekin = 0.23967765558487 | erot = 0.5300658235034 | epot = -15.4121767244453 | etot = -14.642433245357 +865000 ekin = 0.23132088944539 | erot = 0.541610953534341 | epot = -15.4153650882739 | etot = -14.6424332452941 +866000 ekin = 0.223481813676297 | erot = 0.552927233331988 | epot = -15.4188422922445 | etot = -14.6424332452362 +867000 ekin = 0.216679174491969 | erot = 0.564346499432351 | epot = -15.4234589191111 | etot = -14.6424332451867 +868000 ekin = 0.211369750018244 | erot = 0.57613613893885 | epot = -15.4299391341058 | etot = -14.6424332451487 +869000 ekin = 0.207923502308331 | erot = 0.588478941151472 | epot = -15.4388356885839 | etot = -14.6424332451241 +870000 ekin = 0.206606153000455 | erot = 0.601459626890416 | epot = -15.4504990250046 | etot = -14.6424332451137 +871000 ekin = 0.207568796758621 | erot = 0.615058451105655 | epot = -15.4650604929822 | etot = -14.6424332451179 +872000 ekin = 0.210843969902065 | erot = 0.62915187575959 | epot = -15.4824290907976 | etot = -14.642433245136 +873000 ekin = 0.216347593119461 | erot = 0.643519970833663 | epot = -15.5023008091198 | etot = -14.6424332451666 +874000 ekin = 0.223886305143511 | erot = 0.65785990973072 | epot = -15.5241794600822 | etot = -14.6424332452079 +875000 ekin = 0.233169807553207 | erot = 0.67180466221101 | epot = -15.5474077150216 | etot = -14.6424332452574 +876000 ekin = 0.243827877963662 | erot = 0.684945735800061 | epot = -15.5712068590757 | etot = -14.642433245312 +877000 ekin = 0.255431632545988 | erot = 0.696858567354671 | epot = -15.5947234452691 | etot = -14.6424332453684 +878000 ekin = 0.267518408513276 | erot = 0.707128927388885 | epot = -15.6170805813255 | etot = -14.6424332454234 +879000 ekin = 0.279619300259048 | erot = 0.71537849572129 | epot = -15.6374310414537 | etot = -14.6424332454734 +880000 ekin = 0.291287955020511 | erot = 0.721287639199272 | epot = -15.6550088397353 | etot = -14.6424332455155 +881000 ekin = 0.30212877846463 | erot = 0.724613422810775 | epot = -15.6691754468226 | etot = -14.6424332455472 +882000 ekin = 0.311822304068824 | erot = 0.725201068176889 | epot = -15.6794566178125 | etot = -14.6424332455668 +883000 ekin = 0.320145243787706 | erot = 0.722987481104172 | epot = -15.6855659704655 | etot = -14.6424332455736 +884000 ekin = 0.326982762198909 | erot = 0.717996120159159 | epot = -15.6874121279265 | etot = -14.6424332455684 +885000 ekin = 0.332330882212481 | erot = 0.710323349672059 | epot = -15.6850874774374 | etot = -14.6424332455528 +886000 ekin = 0.33628767333099 | erot = 0.700117442976239 | epot = -15.678838361837 | etot = -14.6424332455298 +887000 ekin = 0.339032964151614 | erot = 0.687552454437006 | epot = -15.6690186640916 | etot = -14.642433245503 +888000 ekin = 0.340797654544347 | erot = 0.67280010094551 | epot = -15.6560310009666 | etot = -14.6424332454768 +889000 ekin = 0.341825106158976 | erot = 0.656003407102339 | epot = -15.6402617587166 | etot = -14.6424332454552 +890000 ekin = 0.342328347575176 | erot = 0.63725601316603 | epot = -15.6220176061831 | etot = -14.6424332454419 +891000 ekin = 0.342447730492056 | erot = 0.616590618570594 | epot = -15.601471594502 | etot = -14.6424332454393 +892000 ekin = 0.342214057411724 | erot = 0.593979026506924 | epot = -15.5786263293674 | etot = -14.6424332454488 +893000 ekin = 0.341522004910123 | erot = 0.569344767734232 | epot = -15.5533000181139 | etot = -14.6424332454695 +894000 ekin = 0.340117934117577 | erot = 0.542587519917294 | epot = -15.5251386995343 | etot = -14.6424332454994 +895000 ekin = 0.337605044782497 | erot = 0.51361677898196 | epot = -15.4936550692992 | etot = -14.6424332455348 +896000 ekin = 0.333467462872322 | erot = 0.482390775175684 | epot = -15.4582914836184 | etot = -14.6424332455704 +897000 ekin = 0.327113397522066 | erot = 0.448955709004578 | epot = -15.418502352127 | etot = -14.6424332456003 +898000 ekin = 0.317936017621476 | erot = 0.413480165460528 | epot = -15.3738494287003 | etot = -14.6424332456182 +899000 ekin = 0.305389123797598 | erot = 0.376280077470489 | epot = -15.3241024468861 | etot = -14.642433245618 +900000 ekin = 0.289072881398049 | erot = 0.337830752319602 | epot = -15.2693368793114 | etot = -14.6424332455938 +901000 ekin = 0.268822686263612 | erot = 0.298764046956934 | epot = -15.2100199787618 | etot = -14.6424332455413 +902000 ekin = 0.244791653973738 | erot = 0.259850521116738 | epot = -15.1470754205486 | etot = -14.6424332454581 +903000 ekin = 0.217514571467803 | erot = 0.221968047208507 | epot = -15.0819158640206 | etot = -14.6424332453443 +904000 ekin = 0.187939204416829 | erot = 0.186059692010109 | epot = -15.0164321416307 | etot = -14.6424332452037 +905000 ekin = 0.157410847736455 | erot = 0.153084564881008 | epot = -14.9529286576612 | etot = -14.6424332450437 +906000 ekin = 0.127599356275899 | erot = 0.123965703542346 | epot = -14.8939983046941 | etot = -14.6424332448759 +907000 ekin = 0.100365589134322 | erot = 0.0995389863868474 | epot = -14.8423378202363 | etot = -14.6424332447151 +908000 ekin = 0.077575985596966 | erot = 0.0805066337376087 | epot = -14.800515863912 | etot = -14.6424332445775 +909000 ekin = 0.0608876950043041 | erot = 0.0673982354547353 | epot = -14.7707191749375 | etot = -14.6424332444784 +910000 ekin = 0.0515382922982525 | erot = 0.0605415547693243 | epot = -14.7545130914978 | etot = -14.6424332444302 +911000 ekin = 0.0501789452889699 | erot = 0.0600446989615507 | epot = -14.7526568886895 | etot = -14.642433244439 +912000 ekin = 0.0567846925720978 | erot = 0.065790645022677 | epot = -14.7650085820984 | etot = -14.6424332445036 +913000 ekin = 0.0706603747930292 | erot = 0.0774445361871137 | epot = -14.7905381555968 | etot = -14.6424332446166 +914000 ekin = 0.0905398584091615 | erot = 0.0944735694308371 | epot = -14.8274466726047 | etot = -14.6424332447647 +915000 ekin = 0.114756144628398 | erot = 0.116178630208142 | epot = -14.8733680197681 | etot = -14.6424332449316 +916000 ekin = 0.141447043402251 | erot = 0.141736093139704 | epot = -14.9256163816432 | etot = -14.6424332451012 +917000 ekin = 0.168758535419812 | erot = 0.170247440489189 | epot = -14.9814392211683 | etot = -14.6424332452593 +918000 ekin = 0.195014913439607 | erot = 0.200793639368855 | epot = -15.0382417982036 | etot = -14.6424332453951 +919000 ekin = 0.218837422083647 | erot = 0.232490666336242 | epot = -15.0937613339215 | etot = -14.6424332455016 +920000 ekin = 0.239206641023718 | erot = 0.264542267092076 | epot = -15.1461821536915 | etot = -14.6424332455757 +921000 ekin = 0.255474577148654 | erot = 0.296286050802385 | epot = -15.1941938735684 | etot = -14.6424332456174 +922000 ekin = 0.267338631215765 | erot = 0.327229363205489 | epot = -15.2370012400499 | etot = -14.6424332456286 +923000 ekin = 0.274791412214202 | erot = 0.357072039937939 | epot = -15.2742966977655 | etot = -14.6424332456134 +924000 ekin = 0.278059017516371 | erot = 0.385714059433155 | epot = -15.3062063225259 | etot = -14.6424332455763 +925000 ekin = 0.277537405168372 | erot = 0.41324722009601 | epot = -15.3332178707874 | etot = -14.642433245523 +926000 ekin = 0.273733135238329 | erot = 0.439931173662005 | epot = -15.3560975543592 | etot = -14.6424332454589 +927000 ekin = 0.267211859641524 | erot = 0.466155363882809 | epot = -15.3758004689143 | etot = -14.6424332453899 +928000 ekin = 0.258555847536078 | erot = 0.492389553503158 | epot = -15.3933786463609 | etot = -14.6424332453217 +929000 ekin = 0.248330567891891 | erot = 0.519126582982283 | epot = -15.4098903961336 | etot = -14.6424332452594 +930000 ekin = 0.237059747166165 | erot = 0.546821711632301 | epot = -15.4263147040064 | etot = -14.6424332452079 +931000 ekin = 0.22520814480582 | erot = 0.575833282923993 | epot = -15.4434746729008 | etot = -14.6424332451709 +932000 ekin = 0.213171319365827 | erot = 0.606369490852174 | epot = -15.4619740553694 | etot = -14.6424332451514 +933000 ekin = 0.201271722995889 | erot = 0.63844569037927 | epot = -15.482150658526 | etot = -14.6424332451508 +934000 ekin = 0.189760460110152 | erot = 0.671856006699522 | epot = -15.5040497119791 | etot = -14.6424332451694 +935000 ekin = 0.178823941838377 | erot = 0.706161996587761 | epot = -15.527419183632 | etot = -14.6424332452058 +936000 ekin = 0.168594479114955 | erot = 0.740699865837585 | epot = -15.55172759021 | etot = -14.6424332452575 +937000 ekin = 0.159163635634861 | erot = 0.774606336206385 | epot = -15.5762032171619 | etot = -14.6424332453207 +938000 ekin = 0.150596971914849 | erot = 0.806861786796458 | epot = -15.5998920041019 | etot = -14.6424332453906 +939000 ekin = 0.142948711632359 | erot = 0.836347883526831 | epot = -15.6217298406214 | etot = -14.6424332454622 +940000 ekin = 0.136274889171099 | erot = 0.861915676028948 | epot = -15.64062381073 | etot = -14.6424332455299 +941000 ekin = 0.130643703198872 | erot = 0.882459199120565 | epot = -15.6555361479082 | etot = -14.6424332455888 +942000 ekin = 0.126142088160694 | erot = 0.896989065172162 | epot = -15.6655643989671 | etot = -14.6424332456342 +943000 ekin = 0.122877886110172 | erot = 0.904700444358873 | epot = -15.6700115761318 | etot = -14.6424332456628 +944000 ekin = 0.120977407412063 | erot = 0.905030230236876 | epot = -15.6684408833212 | etot = -14.6424332456723 +945000 ekin = 0.120578563690669 | erot = 0.897699054745604 | epot = -15.6607108640983 | etot = -14.642433245662 +946000 ekin = 0.12182010359348 | erot = 0.882735070928404 | epot = -15.6469884201544 | etot = -14.6424332456325 +947000 ekin = 0.124827761129084 | erot = 0.86047793559626 | epot = -15.6277389423113 | etot = -14.642433245586 +948000 ekin = 0.129698334168674 | erot = 0.831563037037796 | epot = -15.6036946167321 | etot = -14.6424332455257 +949000 ekin = 0.13648285755817 | erot = 0.796887554722047 | epot = -15.5758036577362 | etot = -14.6424332454559 +950000 ekin = 0.14517013893121 | erot = 0.757561255988166 | epot = -15.545164640301 | etot = -14.6424332453816 +951000 ekin = 0.155672002995183 | erot = 0.71484591609363 | epot = -15.5129511643966 | etot = -14.6424332453078 +952000 ekin = 0.167811650836291 | erot = 0.670087833250127 | epot = -15.480332729326 | etot = -14.6424332452396 +953000 ekin = 0.181316579471303 | erot = 0.624648095211848 | epot = -15.4483979198644 | etot = -14.6424332451812 +954000 ekin = 0.195817500701208 | erot = 0.579835080695611 | epot = -15.4180858265331 | etot = -14.6424332451363 +955000 ekin = 0.21085460687672 | erot = 0.536843219768569 | epot = -15.3901310717525 | etot = -14.6424332451072 +956000 ekin = 0.225892299837344 | erot = 0.496701376791255 | epot = -15.3650269217236 | etot = -14.642433245095 +957000 ekin = 0.240343066498587 | erot = 0.460233438093626 | epot = -15.3430097496914 | etot = -14.6424332450992 +958000 ekin = 0.253600493839353 | erot = 0.428032849893872 | epot = -15.324066588851 | etot = -14.6424332451178 +959000 ekin = 0.265080433748287 | erot = 0.400452005458765 | epot = -15.3079656843544 | etot = -14.6424332451473 +960000 ekin = 0.274268068130606 | erot = 0.377606549449485 | epot = -15.2943078627635 | etot = -14.6424332451834 +961000 ekin = 0.280767178003658 | erot = 0.359393861249483 | epot = -15.2825942844742 | etot = -14.642433245221 +962000 ekin = 0.284346484063545 | erot = 0.345524198816493 | epot = -15.2723039281349 | etot = -14.6424332452549 +963000 ekin = 0.28497681608998 | erot = 0.33556223232907 | epot = -15.2629722936994 | etot = -14.6424332452804 +964000 ekin = 0.282852494248157 | erot = 0.328975986496775 | epot = -15.2542617260389 | etot = -14.642433245294 +965000 ekin = 0.278391086615737 | erot = 0.325189577598745 | epot = -15.2460139095084 | etot = -14.6424332452939 +966000 ekin = 0.272207924679743 | erot = 0.323635640150781 | epot = -15.2382768101107 | etot = -14.6424332452802 +967000 ekin = 0.265065367870864 | erot = 0.323803079987444 | epot = -15.2313016931133 | etot = -14.642433245255 +968000 ekin = 0.25780129371415 | erot = 0.325275872290811 | epot = -15.2255104112269 | etot = -14.6424332452219 +969000 ekin = 0.251245661474385 | erot = 0.327759142576306 | epot = -15.2214380492365 | etot = -14.6424332451859 +970000 ekin = 0.246137008993216 | erot = 0.331089781181249 | epot = -15.2196600353262 | etot = -14.6424332451517 +971000 ekin = 0.243051319616145 | erot = 0.33523032566537 | epot = -15.2207148904055 | etot = -14.642433245124 +972000 ekin = 0.242353409638764 | erot = 0.340246678804933 | epot = -15.2250333335501 | etot = -14.6424332451064 +973000 ekin = 0.244176338162503 | erot = 0.346272190710957 | epot = -15.2328817739746 | etot = -14.6424332451011 +974000 ekin = 0.248428661658007 | erot = 0.353462430362089 | epot = -15.2443243371296 | etot = -14.6424332451095 +975000 ekin = 0.254824314802991 | erot = 0.361946299430811 | epot = -15.2592038593653 | etot = -14.6424332451315 +976000 ekin = 0.262926848820441 | erot = 0.371779749930123 | epot = -15.277139843917 | etot = -14.6424332451665 +977000 ekin = 0.272199235330791 | erot = 0.382908123264411 | epot = -15.2975406038079 | etot = -14.6424332452127 +978000 ekin = 0.282052066851645 | erot = 0.395142048097818 | epot = -15.3196273602177 | etot = -14.6424332452682 +979000 ekin = 0.291885751913936 | erot = 0.408150081471835 | epot = -15.3424690787158 | etot = -14.6424332453301 +980000 ekin = 0.301125083789936 | erot = 0.421469125223117 | epot = -15.365027454408 | etot = -14.642433245395 +981000 ekin = 0.309246535917406 | erot = 0.434531423656849 | epot = -15.3862112050333 | etot = -14.642433245459 +982000 ekin = 0.315799497490907 | erot = 0.446704965617073 | epot = -15.4049377086261 | etot = -14.6424332455181 +983000 ekin = 0.320422573221183 | erot = 0.457342632744156 | epot = -15.4201984515336 | etot = -14.6424332455683 +984000 ekin = 0.322855465258642 | erot = 0.465834622599602 | epot = -15.431123333464 | etot = -14.6424332456058 +985000 ekin = 0.322946302475343 | erot = 0.471658590974231 | epot = -15.4370381390774 | etot = -14.6424332456279 +986000 ekin = 0.320653917805922 | erot = 0.474422556590712 | epot = -15.4375097200295 | etot = -14.6424332456328 +987000 ekin = 0.316044627362369 | erot = 0.473896755515841 | epot = -15.4323746284984 | etot = -14.6424332456202 +988000 ekin = 0.309283477268975 | erot = 0.470032116945433 | epot = -15.421748839805 | etot = -14.6424332455906 +989000 ekin = 0.300620522169441 | erot = 0.462964620622199 | epot = -15.4060183883375 | etot = -14.6424332455459 +990000 ekin = 0.290373280691476 | erot = 0.45300626299518 | epot = -15.3858127891754 | etot = -14.6424332454887 +991000 ekin = 0.278906915705959 | erot = 0.440624526219509 | epot = -15.3619646873478 | etot = -14.6424332454224 +992000 ekin = 0.266613826415441 | erot = 0.426413006891514 | epot = -15.3354600786573 | etot = -14.6424332453503 +993000 ekin = 0.253894212446822 | erot = 0.411056197524864 | epot = -15.3073836552479 | etot = -14.6424332452762 +994000 ekin = 0.241138837000364 | erot = 0.395291372388786 | epot = -15.2788634545923 | etot = -14.6424332452032 +995000 ekin = 0.228714768907212 | erot = 0.379870207855612 | epot = -15.2510182218971 | etot = -14.6424332451343 +996000 ekin = 0.2169544174706 | erot = 0.365522282707863 | epot = -15.2249099452504 | etot = -14.642433245072 +997000 ekin = 0.206147766456188 | erot = 0.352922066139109 | epot = -15.2015030776136 | etot = -14.6424332450183 +998000 ekin = 0.196537413157987 | erot = 0.342660495991805 | epot = -15.1816311541246 | etot = -14.6424332449748 +999000 ekin = 0.188315843913178 | erot = 0.335221830006205 | epot = -15.1659709188618 | etot = -14.6424332449424 +1000000 ekin = 0.181624323067817 | erot = 0.330966139649826 | epot = -15.1550237076397 | etot = -14.642433244922 + 1000000 0.013453654 -1.5270261 0.011523695 -1.4973399 -8.4815516e-05 +Loop time of 29.1595 on 4 procs for 1000000 steps with 10 atoms + +Performance: 29630.171 tau/day, 34294.179 timesteps/s +96.5% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.8549 | 9.7585 | 17.369 | 226.0 | 33.47 +Bond | 0.12382 | 0.38401 | 0.60938 | 32.9 | 1.32 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 2.9104 | 3.7862 | 4.6404 | 31.7 | 12.98 +Output | 2e-05 | 2.775e-05 | 3.1e-05 | 0.0 | 0.00 +Modify | 0.27411 | 1.1629 | 1.994 | 64.7 | 3.99 +Other | | 14.07 | | | 48.24 + +Nlocal: 2.5 ave 5 max 0 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Nghost: 7.5 ave 10 max 5 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Neighs: 17.5 ave 33 max 0 min +Histogram: 1 0 1 0 0 0 0 0 1 1 + +Total # of neighbors = 70 +Ave neighs/atom = 7 +Ave special neighs/atom = 3.6 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:29 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.1 b/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.1 deleted file mode 100644 index abbd917f05..0000000000 --- a/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.1 +++ /dev/null @@ -1,172 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -variable number equal 1 -variable ofreq equal 1000 -variable efreq equal 1000 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex1 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 10 atoms - reading velocities ... - 10 velocities - 10 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 8 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 2 = max # of 1-4 neighbors - 4 = max # of special neighbors - -set atom * mass 3.1575 - 10 settings made for mass - -group all type 1 4 -10 atoms in group all - -# oxDNA bond interactions - FENE backbone -bond_style oxdna/fene -bond_coeff * 2.0 0.25 0.7525 - -# oxDNA pair interactions -pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk -pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 -pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 - -# NVE ensemble -fix 1 all nve/dot -#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -#fix 3 all balance 10000 1.1 rcb - -#compute mol all chunk/atom molecule -#compute mychunk all vcm/chunk mol -#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector - -#dump pos all xyz ${ofreq} traj.${number}.xyz - -#compute quat all property/atom quatw quati quatj quatk -#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] -#dump_modify quat sort id -#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" - -compute erot all erotate/asphere -compute ekin all ke -compute epot all pe -variable erot equal c_erot -variable ekin equal c_ekin -variable epot equal c_epot -variable etot equal c_erot+c_ekin+c_epot -fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes -fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes - -#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz -#dump_modify out sort id -#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" - -run 10000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.92828 - ghost atom cutoff = 1.92828 - binsize = 0.964142, bins = 42 42 42 - 5 neighbor lists, perpetual/occasional/extra = 5 0 0 - (1) pair oxdna/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 2.859 | 2.859 | 2.859 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.4711818 0.0069384985 -1.4642433 -6.2745089e-05 -1000 ekin = 0.00113448721737003 | erot = 0.00413455947734281 | epot = -14.6477022915193 | etot = -14.6424332448246 -2000 ekin = 0.00449927223902336 | erot = 0.0164446434455805 | epot = -14.6633771605337 | etot = -14.6424332448491 -3000 ekin = 0.00997964450841065 | erot = 0.0366523356056461 | epot = -14.6890652250033 | etot = -14.6424332448892 -4000 ekin = 0.0173888111295073 | erot = 0.0643039804300221 | epot = -14.7241260365031 | etot = -14.6424332449436 -5000 ekin = 0.0264744514136619 | erot = 0.0987844033142066 | epot = -14.7676920997383 | etot = -14.6424332450104 -6000 ekin = 0.0369277948556079 | erot = 0.139336571052565 | epot = -14.8186976109956 | etot = -14.6424332450875 -7000 ekin = 0.04839505571915 | erot = 0.18508629569208 | epot = -14.8759145965832 | etot = -14.642433245172 -8000 ekin = 0.0604909336920643 | erot = 0.23507130752353 | epot = -14.9379954864767 | etot = -14.6424332452611 -9000 ekin = 0.0728137406440561 | erot = 0.288273694501537 | epot = -15.003520680497 | etot = -14.6424332453514 -10000 ekin = 0.0849615563085879 | erot = 0.343654369293472 | epot = -15.0710491710418 | etot = -14.6424332454398 - 10000 0.0062934486 -1.5138305 0.0067255788 -1.4986088 -9.9021593e-05 -Loop time of 0.141929 on 1 procs for 10000 steps with 10 atoms - -Performance: 60875.649 tau/day, 70457.927 timesteps/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.11467 | 0.11467 | 0.11467 | 0.0 | 80.79 -Bond | 0.0050094 | 0.0050094 | 0.0050094 | 0.0 | 3.53 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0013616 | 0.0013616 | 0.0013616 | 0.0 | 0.96 -Output | 4.0531e-06 | 4.0531e-06 | 4.0531e-06 | 0.0 | 0.00 -Modify | 0.017901 | 0.017901 | 0.017901 | 0.0 | 12.61 -Other | | 0.002982 | | | 2.10 - -Nlocal: 10 ave 10 max 10 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 43 ave 43 max 43 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 43 -Ave neighs/atom = 4.3 -Ave special neighs/atom = 3.6 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.4 b/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.4 deleted file mode 100644 index 78712bf913..0000000000 --- a/examples/USER/cgdna/examples/oxDNA/duplex1/log.27Nov18.duplex1.g++.4 +++ /dev/null @@ -1,172 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -variable number equal 1 -variable ofreq equal 1000 -variable efreq equal 1000 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex1 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 10 atoms - reading velocities ... - 10 velocities - 10 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 8 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 2 = max # of 1-4 neighbors - 4 = max # of special neighbors - -set atom * mass 3.1575 - 10 settings made for mass - -group all type 1 4 -10 atoms in group all - -# oxDNA bond interactions - FENE backbone -bond_style oxdna/fene -bond_coeff * 2.0 0.25 0.7525 - -# oxDNA pair interactions -pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk -pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 -pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 - -# NVE ensemble -fix 1 all nve/dot -#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -#fix 3 all balance 10000 1.1 rcb - -#compute mol all chunk/atom molecule -#compute mychunk all vcm/chunk mol -#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector - -#dump pos all xyz ${ofreq} traj.${number}.xyz - -#compute quat all property/atom quatw quati quatj quatk -#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] -#dump_modify quat sort id -#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" - -compute erot all erotate/asphere -compute ekin all ke -compute epot all pe -variable erot equal c_erot -variable ekin equal c_ekin -variable epot equal c_epot -variable etot equal c_erot+c_ekin+c_epot -fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes -fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes - -#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz -#dump_modify out sort id -#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" - -run 10000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.92828 - ghost atom cutoff = 1.92828 - binsize = 0.964142, bins = 42 42 42 - 5 neighbor lists, perpetual/occasional/extra = 5 0 0 - (1) pair oxdna/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 7.341 | 7.523 | 7.705 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.4711818 0.0069384985 -1.4642433 -6.2745089e-05 -1000 ekin = 0.00113448721737009 | erot = 0.0041345594773427 | epot = -14.6477022915193 | etot = -14.6424332448246 -2000 ekin = 0.00449927223902292 | erot = 0.0164446434455803 | epot = -14.6633771605337 | etot = -14.6424332448491 -3000 ekin = 0.00997964450840756 | erot = 0.0366523356056465 | epot = -14.6890652250033 | etot = -14.6424332448892 -4000 ekin = 0.017388811129498 | erot = 0.0643039804300254 | epot = -14.7241260365031 | etot = -14.6424332449436 -5000 ekin = 0.0264744514136422 | erot = 0.098784403314214 | epot = -14.7676920997383 | etot = -14.6424332450104 -6000 ekin = 0.0369277948555727 | erot = 0.139336571052581 | epot = -14.8186976109956 | etot = -14.6424332450875 -7000 ekin = 0.0483950557190949 | erot = 0.185086295692111 | epot = -14.8759145965832 | etot = -14.642433245172 -8000 ekin = 0.0604909336919856 | erot = 0.235071307523583 | epot = -14.9379954864767 | etot = -14.6424332452611 -9000 ekin = 0.0728137406439517 | erot = 0.288273694501617 | epot = -15.003520680497 | etot = -14.6424332453514 -10000 ekin = 0.0849615563084573 | erot = 0.34365436929359 | epot = -15.0710491710418 | etot = -14.6424332454398 - 10000 0.0062934486 -1.5138305 0.0067255788 -1.4986088 -0.00010196899 -Loop time of 0.134536 on 4 procs for 10000 steps with 10 atoms - -Performance: 64220.659 tau/day, 74329.466 timesteps/s -97.3% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0030077 | 0.052212 | 0.093066 | 17.4 | 38.81 -Bond | 0.00061846 | 0.00234 | 0.0039451 | 2.8 | 1.74 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.013431 | 0.014091 | 0.014596 | 0.4 | 10.47 -Output | 5.0783e-05 | 5.1141e-05 | 5.1498e-05 | 0.0 | 0.04 -Modify | 0.0011578 | 0.0059478 | 0.010331 | 4.8 | 4.42 -Other | | 0.05989 | | | 44.52 - -Nlocal: 2.5 ave 5 max 0 min -Histogram: 1 0 1 0 0 0 0 0 1 1 -Nghost: 7.5 ave 10 max 5 min -Histogram: 1 0 1 0 0 0 0 0 1 1 -Neighs: 17.5 ave 33 max 0 min -Histogram: 1 0 1 0 0 0 0 0 1 1 - -Total # of neighbors = 70 -Ave neighs/atom = 7 -Ave special neighs/atom = 3.6 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/data.duplex2 b/examples/USER/cgdna/examples/oxDNA/duplex2/data.duplex2 index 6547def910..72872d431a 100644 --- a/examples/USER/cgdna/examples/oxDNA/duplex2/data.duplex2 +++ b/examples/USER/cgdna/examples/oxDNA/duplex2/data.duplex2 @@ -38,7 +38,7 @@ Atoms 15 3 4.860249842674773e-01 3.518234140414733e-01 3.897628551303119e-01 2 1 1 16 4 5.999999999999995e-01 -3.330669073875470e-17 -3.330669073875470e-16 2 1 1 -# Atom-ID, translational, rotational velocity +# Atom-ID, translational velocity, angular momentum Velocities 1 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/in.duplex2 b/examples/USER/cgdna/examples/oxDNA/duplex2/in.duplex2 index a5a09af9f4..d80e7bbc0e 100644 --- a/examples/USER/cgdna/examples/oxDNA/duplex2/in.duplex2 +++ b/examples/USER/cgdna/examples/oxDNA/duplex2/in.duplex2 @@ -1,6 +1,7 @@ variable number equal 2 variable ofreq equal 1000 variable efreq equal 1000 +variable T equal 0.1 units lj @@ -30,7 +31,7 @@ bond_coeff * 2.0 0.25 0.7525 # oxDNA pair interactions pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/stk seqav ${T} 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 @@ -39,9 +40,9 @@ pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1 # NVE ensemble #fix 1 all nve/dot -fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 #fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 timestep 1e-5 @@ -72,6 +73,6 @@ fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${e #dump_modify out sort id #dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" -run 10000 +run 1000000 #write_restart config.${number}.* diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.18Jun19.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.18Jun19.duplex2.g++.1 new file mode 100644 index 0000000000..29eaec2dab --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA/duplex2/log.18Jun19.duplex2.g++.1 @@ -0,0 +1,1167 @@ +LAMMPS (18 Jun 2019) +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + 16 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 13 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000135 secs + read_data CPU = 0.002118 secs + +set atom * mass 3.1575 + 16 settings made for mass + +group all type 1 4 +16 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna/fene +bond_coeff * 2.0 0.25 0.7525 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk +pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna/stk seqav ${T} 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/stk seqav 0.1 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 + +# NVE ensemble +#fix 1 all nve/dot +fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.92828 + ghost atom cutoff = 1.92828 + binsize = 0.964142, bins = 42 42 42 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 2.861 | 2.861 | 2.861 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.5402493 0.0070469125 -1.5332024 6.0760034e-06 +1000 ekin = 1.54234964773389 | erot = 1.71563526070267 | epot = -24.5477045187653 | etot = -21.2897196103287 +2000 ekin = 1.85988866919215 | erot = 1.9424302796508 | epot = -24.4843044999595 | etot = -20.6819855511165 +3000 ekin = 2.68354339452998 | erot = 2.14216528317607 | epot = -24.4019350693561 | etot = -19.57622639165 +4000 ekin = 2.04461800191989 | erot = 1.49015219763161 | epot = -24.2959428773347 | etot = -20.7611726777832 +5000 ekin = 1.76794859210155 | erot = 2.54289684465819 | epot = -24.2337587736863 | etot = -19.9229133369266 +6000 ekin = 3.1106424806079 | erot = 2.04409805200893 | epot = -24.1585729744133 | etot = -19.0038324417964 +7000 ekin = 3.21360097519306 | erot = 2.71941303605722 | epot = -24.0566262531609 | etot = -18.1236122419107 +8000 ekin = 2.82489935901743 | erot = 2.66790555575695 | epot = -24.0194805097633 | etot = -18.526675594989 +9000 ekin = 2.69381302856378 | erot = 2.59107820129446 | epot = -23.9216126050554 | etot = -18.6367213751972 +10000 ekin = 2.65765007662471 | erot = 1.95562671446597 | epot = -23.7978334881241 | etot = -19.1845566970334 +11000 ekin = 2.33860420545645 | erot = 2.067780391377 | epot = -23.6589739475584 | etot = -19.2525893507249 +12000 ekin = 2.71377849618258 | erot = 2.08757199120023 | epot = -23.5483571834756 | etot = -18.7470066960928 +13000 ekin = 2.62930153930326 | erot = 2.36926332727578 | epot = -23.4509629615768 | etot = -18.4523980949977 +14000 ekin = 3.08200416316113 | erot = 2.52340746291244 | epot = -23.3378147651053 | etot = -17.7324031390317 +15000 ekin = 2.98008664779269 | erot = 1.871644860882 | epot = -23.1940665570191 | etot = -18.3423350483444 +16000 ekin = 2.18422481774796 | erot = 2.13029325858584 | epot = -23.0709946755646 | etot = -18.7564765992308 +17000 ekin = 1.86029951221073 | erot = 2.30856215831156 | epot = -22.9148241979648 | etot = -18.7459625274425 +18000 ekin = 2.26757205264074 | erot = 1.23282183419698 | epot = -22.7667657090377 | etot = -19.2663718222 +19000 ekin = 2.39717301992408 | erot = 2.43814713185077 | epot = -22.6249045514987 | etot = -17.7895843997239 +20000 ekin = 2.4972090427325 | erot = 2.14695469209109 | epot = -22.4687873897505 | etot = -17.824623654927 +21000 ekin = 2.97591775854817 | erot = 2.40996811711195 | epot = -22.580475447988 | etot = -17.1945895723278 +22000 ekin = 3.04727168578733 | erot = 1.83825256427932 | epot = -22.6695853833015 | etot = -17.7840611332348 +23000 ekin = 2.64835731773193 | erot = 2.22162785501705 | epot = -22.6565689169972 | etot = -17.7865837442483 +24000 ekin = 2.64866576787001 | erot = 2.80157082833922 | epot = -22.6222797420052 | etot = -17.172043145796 +25000 ekin = 2.29527970143855 | erot = 2.22049811939069 | epot = -22.6228421013006 | etot = -18.1070642804714 +26000 ekin = 1.6242512251805 | erot = 2.52390475262917 | epot = -22.6746055892862 | etot = -18.5264496114765 +27000 ekin = 1.74746467550781 | erot = 3.7138606202505 | epot = -22.7150312690973 | etot = -17.253705973339 +28000 ekin = 2.26500128280479 | erot = 2.34791343563183 | epot = -22.7926648585827 | etot = -18.179750140146 +29000 ekin = 2.04774074424512 | erot = 1.86347261547111 | epot = -22.8081204933408 | etot = -18.8969071336246 +30000 ekin = 2.41140146125466 | erot = 1.86296915421469 | epot = -22.7764612164305 | etot = -18.5020906009612 +31000 ekin = 2.76447800297261 | erot = 2.7393253404681 | epot = -22.7808698156252 | etot = -17.2770664721845 +32000 ekin = 2.08103539953574 | erot = 2.81216171106146 | epot = -22.8081908465747 | etot = -17.9149937359775 +33000 ekin = 2.08672340074227 | erot = 3.65510023442519 | epot = -22.7575363468642 | etot = -17.0157127116967 +34000 ekin = 2.34180742039869 | erot = 3.10027175201874 | epot = -22.6657421559553 | etot = -17.2236629835378 +35000 ekin = 2.32430602395272 | erot = 2.01607522370048 | epot = -22.5813705492547 | etot = -18.2409893016015 +36000 ekin = 1.91917507775106 | erot = 1.97289747304336 | epot = -22.481118994336 | etot = -18.5890464435416 +37000 ekin = 1.57560528527468 | erot = 2.63029511887642 | epot = -22.4456699464305 | etot = -18.2397695422794 +38000 ekin = 2.20652731867584 | erot = 2.89671984141264 | epot = -22.3965902387972 | etot = -17.2933430787087 +39000 ekin = 2.54765822667968 | erot = 2.47352619735437 | epot = -22.3525131983352 | etot = -17.3313287743012 +40000 ekin = 2.24172560748699 | erot = 1.87314319107769 | epot = -22.3791956830638 | etot = -18.2643268844991 +41000 ekin = 2.45176361826215 | erot = 2.49992612251747 | epot = -22.4441192111887 | etot = -17.492429470409 +42000 ekin = 2.68254780786499 | erot = 2.04382131696989 | epot = -22.4352265851614 | etot = -17.7088574603266 +43000 ekin = 2.39383336858508 | erot = 1.66587291396325 | epot = -22.4337243898148 | etot = -18.3740181072664 +44000 ekin = 2.30758870966958 | erot = 2.39381816537748 | epot = -22.4636201484766 | etot = -17.7622132734295 +45000 ekin = 1.84308929771583 | erot = 2.25880380151546 | epot = -22.5697712917435 | etot = -18.4678781925122 +46000 ekin = 1.98608215049724 | erot = 3.02136983211363 | epot = -22.5606085774834 | etot = -17.5531565948725 +47000 ekin = 1.31457586857024 | erot = 1.99780932836913 | epot = -22.5522289127255 | etot = -19.2398437157862 +48000 ekin = 2.59855199680394 | erot = 1.90772345027383 | epot = -22.5972680906756 | etot = -18.0909926435978 +49000 ekin = 2.32140483916261 | erot = 2.72932938830521 | epot = -22.6070371995253 | etot = -17.5563029720575 +50000 ekin = 2.48248035385828 | erot = 3.42713570109107 | epot = -22.5294064222472 | etot = -16.6197903672979 +51000 ekin = 2.73677705777971 | erot = 1.43285265191038 | epot = -22.4272695862992 | etot = -18.2576398766091 +52000 ekin = 3.03746109762767 | erot = 1.97878223690383 | epot = -22.4105817052324 | etot = -17.3943383707009 +53000 ekin = 2.4689045601064 | erot = 4.26434186327668 | epot = -22.4059567857723 | etot = -15.6727103623892 +54000 ekin = 2.48025904071626 | erot = 2.36957879662632 | epot = -22.4049729842648 | etot = -17.5551351469222 +55000 ekin = 2.28269445417385 | erot = 1.92149293107792 | epot = -22.4643082993723 | etot = -18.2601209141205 +56000 ekin = 2.36225428889468 | erot = 2.21818002425493 | epot = -22.5516502452859 | etot = -17.9712159321363 +57000 ekin = 2.5222034650231 | erot = 2.87044520913643 | epot = -22.6517599833465 | etot = -17.259111309187 +58000 ekin = 2.50677816066749 | erot = 2.80087142998998 | epot = -22.7046490897181 | etot = -17.3969994990606 +59000 ekin = 2.7442153349817 | erot = 2.17375311266844 | epot = -22.7630968852437 | etot = -17.8451284375935 +60000 ekin = 3.28881699963202 | erot = 1.98491245229834 | epot = -22.7493813857704 | etot = -17.47565193384 +61000 ekin = 2.42749732003947 | erot = 1.80500042748845 | epot = -22.6954080097403 | etot = -18.4629102622124 +62000 ekin = 2.82051548232979 | erot = 1.69220614985812 | epot = -22.5840860651657 | etot = -18.0713644329778 +63000 ekin = 3.66818847100113 | erot = 1.91510536540651 | epot = -22.4235299160084 | etot = -16.8402360796008 +64000 ekin = 3.60192162647095 | erot = 3.02302140162941 | epot = -22.4028966408394 | etot = -15.777953612739 +65000 ekin = 3.37797300912952 | erot = 3.90646944425564 | epot = -22.3508227873685 | etot = -15.0663803339833 +66000 ekin = 2.90796062513305 | erot = 2.46538835419998 | epot = -22.2656130116827 | etot = -16.8922640323497 +67000 ekin = 2.57641483706472 | erot = 2.1063925708314 | epot = -22.1586423836372 | etot = -17.4758349757411 +68000 ekin = 2.5516902727465 | erot = 2.46870040285813 | epot = -22.1454741588102 | etot = -17.1250834832056 +69000 ekin = 2.42897294997603 | erot = 2.86774435615082 | epot = -22.1788582092806 | etot = -16.8821409031537 +70000 ekin = 3.08406596014674 | erot = 2.51171720098584 | epot = -22.2680651617951 | etot = -16.6722820006626 +71000 ekin = 2.55052721315253 | erot = 2.49486492124423 | epot = -22.3940848075589 | etot = -17.3486926731621 +72000 ekin = 1.77666138705941 | erot = 2.52301579845699 | epot = -22.4956655989824 | etot = -18.195988413466 +73000 ekin = 1.86857924146303 | erot = 2.33110810852355 | epot = -22.5401005215029 | etot = -18.3404131715163 +74000 ekin = 3.14875320805144 | erot = 2.12002807961601 | epot = -22.5354282257998 | etot = -17.2666469381323 +75000 ekin = 2.60566180511119 | erot = 2.16421143606062 | epot = -22.5109742574449 | etot = -17.7411010162731 +76000 ekin = 1.94500512300058 | erot = 1.94681992806367 | epot = -22.5134561384461 | etot = -18.6216310873819 +77000 ekin = 2.09005510206219 | erot = 2.13354294429721 | epot = -22.5157248384152 | etot = -18.2921267920558 +78000 ekin = 2.48381695181472 | erot = 2.49598603867482 | epot = -22.449809286019 | etot = -17.4700062955295 +79000 ekin = 3.09582217320064 | erot = 2.46630074007712 | epot = -22.3464652405845 | etot = -16.7843423273068 +80000 ekin = 2.51380629427529 | erot = 1.89207626467031 | epot = -22.2775752521275 | etot = -17.8716926931819 +81000 ekin = 2.32322780911516 | erot = 2.24954513249787 | epot = -22.2655235360186 | etot = -17.6927505944055 +82000 ekin = 1.54779729878415 | erot = 2.01487148845307 | epot = -22.2126473128098 | etot = -18.6499785255726 +83000 ekin = 2.24267653112482 | erot = 3.34721522119025 | epot = -22.2063282117648 | etot = -16.6164364594498 +84000 ekin = 2.86948852339533 | erot = 2.11915315181827 | epot = -22.2055386975617 | etot = -17.2168970223481 +85000 ekin = 3.13802387827786 | erot = 2.93900498543376 | epot = -22.2240733080824 | etot = -16.1470444443708 +86000 ekin = 3.46160079449538 | erot = 2.80798287444336 | epot = -22.2732645073155 | etot = -16.0036808383767 +87000 ekin = 3.63139446909085 | erot = 2.3166794204513 | epot = -22.2567856660101 | etot = -16.308711776468 +88000 ekin = 3.15348314879937 | erot = 2.2785763709033 | epot = -22.2154422326699 | etot = -16.7833827129672 +89000 ekin = 3.30271147105659 | erot = 1.80791256125564 | epot = -22.1564153597823 | etot = -17.04579132747 +90000 ekin = 2.42655906518194 | erot = 2.24507038389518 | epot = -21.9481188512569 | etot = -17.2764894021798 +91000 ekin = 1.89051217909395 | erot = 2.51049066719493 | epot = -21.7877769537306 | etot = -17.3867741074417 +92000 ekin = 2.07833668466679 | erot = 2.218324246302 | epot = -21.6997103074282 | etot = -17.4030493764594 +93000 ekin = 1.94321435585196 | erot = 2.99473985773914 | epot = -21.6748650469777 | etot = -16.7369108333866 +94000 ekin = 2.07878576812463 | erot = 3.37631892101902 | epot = -21.7659932416399 | etot = -16.3108885524963 +95000 ekin = 2.10517721407769 | erot = 2.08345895044788 | epot = -21.8951718799354 | etot = -17.7065357154098 +96000 ekin = 2.68821593238919 | erot = 1.86988637992409 | epot = -21.9622848400866 | etot = -17.4041825277733 +97000 ekin = 1.95061152706206 | erot = 2.81054215683073 | epot = -22.0229813258884 | etot = -17.2618276419957 +98000 ekin = 1.98463063611221 | erot = 2.05732763357977 | epot = -22.0930102039112 | etot = -18.0510519342192 +99000 ekin = 2.51292852217217 | erot = 3.54194472638845 | epot = -22.199088757298 | etot = -16.1442155087374 +100000 ekin = 1.8757570387949 | erot = 2.3690785580876 | epot = -22.348409587438 | etot = -18.1035739905555 +101000 ekin = 1.66160772204006 | erot = 3.59766032223856 | epot = -22.3604908173889 | etot = -17.1012227731103 +102000 ekin = 1.62075182718474 | erot = 3.3442006848817 | epot = -22.3063629504087 | etot = -17.3414104383422 +103000 ekin = 2.00871148652538 | erot = 2.33677124900284 | epot = -22.275557852692 | etot = -17.9300751171637 +104000 ekin = 2.04513709976292 | erot = 2.74664593650967 | epot = -22.2818713634637 | etot = -17.4900883271911 +105000 ekin = 1.87027868596139 | erot = 1.98922389218239 | epot = -22.223503909299 | etot = -18.3640013311552 +106000 ekin = 1.71540784443942 | erot = 1.9177953110688 | epot = -22.2562839843324 | etot = -18.6230808288242 +107000 ekin = 2.61024905591622 | erot = 1.57446439985464 | epot = -22.3171357124015 | etot = -18.1324222566306 +108000 ekin = 2.13751756724178 | erot = 2.18822458113098 | epot = -22.2268794585969 | etot = -17.9011373102241 +109000 ekin = 2.24408198608307 | erot = 2.11438299352724 | epot = -22.076564108576 | etot = -17.7180991289657 +110000 ekin = 1.66706562020821 | erot = 2.50986066169373 | epot = -22.0833343008135 | etot = -17.9064080189116 +111000 ekin = 2.30463895640872 | erot = 2.24982560856989 | epot = -22.0940837732696 | etot = -17.539619208291 +112000 ekin = 2.63019524472749 | erot = 2.43696110420532 | epot = -22.0953344558745 | etot = -17.0281781069417 +113000 ekin = 2.42282638113981 | erot = 3.06190927482913 | epot = -22.1061661458173 | etot = -16.6214304898484 +114000 ekin = 2.34214572325658 | erot = 2.31899235523686 | epot = -22.0941430549288 | etot = -17.4330049764353 +115000 ekin = 1.70336449422736 | erot = 3.10166879044198 | epot = -22.1252095896431 | etot = -17.3201763049738 +116000 ekin = 1.51705870113214 | erot = 2.21425252709695 | epot = -22.1823772627204 | etot = -18.4510660344913 +117000 ekin = 1.70129809180508 | erot = 2.34142425076372 | epot = -22.2067668262467 | etot = -18.1640444836779 +118000 ekin = 2.20482827236051 | erot = 2.3179714809504 | epot = -22.1855414590757 | etot = -17.6627417057647 +119000 ekin = 2.54272629601484 | erot = 2.46528921750297 | epot = -22.2113175246519 | etot = -17.2033020111341 +120000 ekin = 1.76640390552554 | erot = 2.16116304616032 | epot = -22.1536331723646 | etot = -18.2260662206787 +121000 ekin = 2.81281157959688 | erot = 2.31761005518346 | epot = -22.1492969323239 | etot = -17.0188752975435 +122000 ekin = 3.25156823587966 | erot = 3.31679050874322 | epot = -22.2050361016166 | etot = -15.6366773569938 +123000 ekin = 2.87462309654081 | erot = 3.25604816714397 | epot = -22.1785374359393 | etot = -16.0478661722546 +124000 ekin = 2.18213410260632 | erot = 2.77182209342785 | epot = -22.0161464482698 | etot = -17.0621902522356 +125000 ekin = 1.85317252616068 | erot = 1.36623599567638 | epot = -21.8721650279344 | etot = -18.6527565060973 +126000 ekin = 2.47747071965844 | erot = 3.09909384826334 | epot = -21.8840309142636 | etot = -16.3074663463419 +127000 ekin = 2.42177426273027 | erot = 2.35209644429656 | epot = -21.8861939604609 | etot = -17.1123232534341 +128000 ekin = 2.76000040231245 | erot = 1.8231678837239 | epot = -21.8538456680958 | etot = -17.2706773820595 +129000 ekin = 2.78355536315491 | erot = 2.88851981621501 | epot = -21.9251039267855 | etot = -16.2530287474156 +130000 ekin = 3.26834278926799 | erot = 2.56228354573336 | epot = -22.0546105678549 | etot = -16.2239842328536 +131000 ekin = 2.64714688907849 | erot = 2.51107513446137 | epot = -22.0961160192681 | etot = -16.9378939957282 +132000 ekin = 2.61847248883524 | erot = 3.38899164334156 | epot = -22.1218916777659 | etot = -16.1144275455891 +133000 ekin = 2.03408861514006 | erot = 2.87401070790187 | epot = -22.0785989417621 | etot = -17.1704996187202 +134000 ekin = 1.64140897264888 | erot = 1.66986416585675 | epot = -22.0323643102285 | etot = -18.7210911717228 +135000 ekin = 2.46650096367446 | erot = 2.111120611107 | epot = -21.9976572593399 | etot = -17.4200356845585 +136000 ekin = 2.32880805911731 | erot = 3.05940125193231 | epot = -21.8983392007847 | etot = -16.5101298897351 +137000 ekin = 2.7601019905106 | erot = 2.47443779429795 | epot = -21.752125264204 | etot = -16.5175854793954 +138000 ekin = 3.30162084678948 | erot = 1.73084735415554 | epot = -21.7423849642075 | etot = -16.7099167632625 +139000 ekin = 2.76669064053124 | erot = 1.72642745910431 | epot = -21.8898577306654 | etot = -17.3967396310298 +140000 ekin = 2.73595287215366 | erot = 2.46891829250481 | epot = -21.9884857831833 | etot = -16.7836146185249 +141000 ekin = 2.79316289615844 | erot = 2.46753088695597 | epot = -22.0064855648443 | etot = -16.7457917817299 +142000 ekin = 3.51694745558129 | erot = 3.49862438784827 | epot = -21.9623193335451 | etot = -14.9467474901156 +143000 ekin = 2.58689934548697 | erot = 2.04008576044027 | epot = -21.9563338194557 | etot = -17.3293487135285 +144000 ekin = 3.72611917000993 | erot = 3.04855733322793 | epot = -21.9536376487796 | etot = -15.1789611455417 +145000 ekin = 3.61191106831147 | erot = 2.71915407989904 | epot = -21.870542665333 | etot = -15.5394775171225 +146000 ekin = 3.85060594912677 | erot = 2.47210219931339 | epot = -21.8285858153921 | etot = -15.505877666952 +147000 ekin = 3.26481933196161 | erot = 2.06864347299802 | epot = -21.6752809049183 | etot = -16.3418180999587 +148000 ekin = 2.47977997895053 | erot = 1.65169267241014 | epot = -21.4172781734276 | etot = -17.2858055220669 +149000 ekin = 2.70771685463074 | erot = 2.28028425953227 | epot = -21.2324293178539 | etot = -16.2444282036909 +150000 ekin = 2.60726181496431 | erot = 2.88955230103659 | epot = -21.126549406853 | etot = -15.6297352908521 +151000 ekin = 2.06865005733849 | erot = 2.13537039813292 | epot = -21.0304193709383 | etot = -16.8263989154669 +152000 ekin = 2.41210154812787 | erot = 2.60104053370075 | epot = -20.8967777045302 | etot = -15.8836356227016 +153000 ekin = 2.12406231442824 | erot = 2.25444655142795 | epot = -20.9199278716094 | etot = -16.5414190057532 +154000 ekin = 2.34622678455546 | erot = 2.58439374093403 | epot = -21.0040588663533 | etot = -16.0734383408638 +155000 ekin = 2.08240965570452 | erot = 3.02621505767145 | epot = -21.0204738431416 | etot = -15.9118491297656 +156000 ekin = 2.04576145796301 | erot = 3.17151405834467 | epot = -20.8558463949479 | etot = -15.6385708786402 +157000 ekin = 2.36459548410747 | erot = 1.89207417055424 | epot = -20.8025485082277 | etot = -16.545878853566 +158000 ekin = 2.16996178916575 | erot = 2.46547727482113 | epot = -20.8673070433024 | etot = -16.2318679793155 +159000 ekin = 2.86272730849306 | erot = 2.27590841865057 | epot = -20.9710387207245 | etot = -15.8324029935809 +160000 ekin = 2.19288173853782 | erot = 2.36312829884111 | epot = -21.0403123366075 | etot = -16.4843022992286 +161000 ekin = 2.14059248149909 | erot = 2.4287283799048 | epot = -21.1333683100403 | etot = -16.5640474486365 +162000 ekin = 1.76077466564934 | erot = 2.66561836368342 | epot = -21.1782130850259 | etot = -16.7518200556931 +163000 ekin = 2.23068698955417 | erot = 2.02664945757243 | epot = -21.3281780197228 | etot = -17.0708415725963 +164000 ekin = 2.75358320318999 | erot = 1.43717365990088 | epot = -21.4675480212853 | etot = -17.2767911581945 +165000 ekin = 2.65171600986478 | erot = 2.29632253260765 | epot = -21.493178025826 | etot = -16.5451394833536 +166000 ekin = 3.27298673277591 | erot = 2.41252396730596 | epot = -21.4477711984927 | etot = -15.7622604984108 +167000 ekin = 3.02574105268454 | erot = 2.02770436019795 | epot = -21.5236773217566 | etot = -16.4702319088741 +168000 ekin = 3.14659813654158 | erot = 1.8374607941321 | epot = -21.5547269116736 | etot = -16.5706679809999 +169000 ekin = 2.22493755697302 | erot = 2.67175500860652 | epot = -21.4662206077311 | etot = -16.5695280421515 +170000 ekin = 2.41921977325643 | erot = 2.49142716001801 | epot = -21.3123035293873 | etot = -16.4016565961128 +171000 ekin = 1.89798915040775 | erot = 2.39492100285877 | epot = -21.2153991969519 | etot = -16.9224890436853 +172000 ekin = 2.86894215563086 | erot = 3.22914449693158 | epot = -21.1827352206441 | etot = -15.0846485680816 +173000 ekin = 2.74888252418688 | erot = 2.13556434483052 | epot = -21.2166792789418 | etot = -16.3322324099244 +174000 ekin = 2.45887587066864 | erot = 2.23682521338056 | epot = -21.2633056658561 | etot = -16.5676045818069 +175000 ekin = 2.84703517745999 | erot = 2.39381254916381 | epot = -21.2430876358358 | etot = -16.002239909212 +176000 ekin = 2.14025231000119 | erot = 1.89894722702466 | epot = -21.3238321496633 | etot = -17.2846326126375 +177000 ekin = 2.5795061901144 | erot = 2.75365074391219 | epot = -21.3022195274207 | etot = -15.9690625933941 +178000 ekin = 1.83122028490793 | erot = 2.59468068841507 | epot = -21.2483113201278 | etot = -16.8224103468048 +179000 ekin = 2.50706581632049 | erot = 2.3918046623687 | epot = -21.3152464598324 | etot = -16.4163759811432 +180000 ekin = 1.88211034410738 | erot = 2.47063835849692 | epot = -21.4741119346399 | etot = -17.1213632320356 +181000 ekin = 1.74209654097779 | erot = 3.05723824722444 | epot = -21.4808621715442 | etot = -16.681527383342 +182000 ekin = 1.55789914013104 | erot = 2.05767448814763 | epot = -21.423526482018 | etot = -17.8079528537394 +183000 ekin = 2.00937540548925 | erot = 2.80898978674436 | epot = -21.491360735728 | etot = -16.6729955434944 +184000 ekin = 2.69285960778353 | erot = 2.42969439668747 | epot = -21.6024209898208 | etot = -16.4798669853498 +185000 ekin = 3.01326925127938 | erot = 3.19083239326424 | epot = -21.6730258967931 | etot = -15.4689242522495 +186000 ekin = 3.2083067153638 | erot = 2.42899016869201 | epot = -21.7143665695974 | etot = -16.0770696855416 +187000 ekin = 2.672906100919 | erot = 3.41560404715603 | epot = -21.6726605039613 | etot = -15.5841503558862 +188000 ekin = 2.89349337388582 | erot = 3.06258669113775 | epot = -21.6216664732832 | etot = -15.6655864082597 +189000 ekin = 2.65435973176118 | erot = 1.82043381700644 | epot = -21.5604872976485 | etot = -17.0856937488809 +190000 ekin = 2.21855159698309 | erot = 1.84826944038784 | epot = -21.5263477340278 | etot = -17.4595266966569 +191000 ekin = 2.26980616064111 | erot = 2.05944589507645 | epot = -21.4543005141097 | etot = -17.1250484583921 +192000 ekin = 2.27219103053707 | erot = 3.11210788791052 | epot = -21.4899273087562 | etot = -16.1056283903086 +193000 ekin = 1.95008147026928 | erot = 1.89648921534019 | epot = -21.4843079374128 | etot = -17.6377372518033 +194000 ekin = 2.45477671526091 | erot = 2.0272304242676 | epot = -21.3709228769337 | etot = -16.8889157374052 +195000 ekin = 3.09567411006595 | erot = 2.10081767143638 | epot = -21.3012041149762 | etot = -16.1047123334739 +196000 ekin = 2.67423122149492 | erot = 2.50738189755519 | epot = -21.2164124023053 | etot = -16.0347992832552 +197000 ekin = 2.50338730962556 | erot = 2.07349764616723 | epot = -21.041867486922 | etot = -16.4649825311292 +198000 ekin = 2.66945928982616 | erot = 1.79012921820209 | epot = -21.0169215356766 | etot = -16.5573330276483 +199000 ekin = 2.53947964790256 | erot = 2.33176467953655 | epot = -21.0171165577067 | etot = -16.1458722302676 +200000 ekin = 2.90451062704866 | erot = 1.42170066957004 | epot = -21.0113804229743 | etot = -16.6851691263556 +201000 ekin = 2.68927776239674 | erot = 1.56650335894554 | epot = -21.0245916399581 | etot = -16.7688105186158 +202000 ekin = 2.2601329351618 | erot = 2.25401443373177 | epot = -20.9769308007641 | etot = -16.4627834318706 +203000 ekin = 2.12073487355488 | erot = 2.03553028991747 | epot = -20.919035946492 | etot = -16.7627707830197 +204000 ekin = 2.11829086582788 | erot = 1.89731962488617 | epot = -20.9376264283538 | etot = -16.9220159376397 +205000 ekin = 1.30964171332167 | erot = 2.12770406224885 | epot = -20.9991335630718 | etot = -17.5617877875013 +206000 ekin = 1.39940057572522 | erot = 2.24496791209126 | epot = -20.963919219062 | etot = -17.3195507312455 +207000 ekin = 1.8871608804017 | erot = 1.79849326266382 | epot = -21.0552898160204 | etot = -17.3696356729549 +208000 ekin = 1.81558541079753 | erot = 3.24210836817276 | epot = -21.3060144768834 | etot = -16.2483206979131 +209000 ekin = 2.79588064252181 | erot = 2.3467149173832 | epot = -21.4301997554495 | etot = -16.2876041955445 +210000 ekin = 3.17544887511567 | erot = 3.12704516116654 | epot = -21.5100449360932 | etot = -15.2075508998109 +211000 ekin = 2.47442327377226 | erot = 2.0990867711376 | epot = -21.6455723047062 | etot = -17.0720622597963 +212000 ekin = 2.36672302145397 | erot = 1.93445871446419 | epot = -21.7283038297487 | etot = -17.4271220938306 +213000 ekin = 1.91045426241161 | erot = 2.52535628540462 | epot = -21.8158508544504 | etot = -17.3800403066341 +214000 ekin = 1.99794025866061 | erot = 2.49896939492127 | epot = -21.8606548137084 | etot = -17.3637451601266 +215000 ekin = 1.97741561009525 | erot = 3.17667494473254 | epot = -21.8701701582032 | etot = -16.7160796033754 +216000 ekin = 1.88829990821377 | erot = 1.87402623825167 | epot = -21.8343889393413 | etot = -18.0720627928759 +217000 ekin = 2.10000293878932 | erot = 1.95052404495887 | epot = -21.8965404786646 | etot = -17.8460134949164 +218000 ekin = 2.34753598782339 | erot = 1.69695019504401 | epot = -21.8560027679962 | etot = -17.8115165851288 +219000 ekin = 2.497223564463 | erot = 2.20999914485705 | epot = -21.8797649478059 | etot = -17.1725422384859 +220000 ekin = 1.75274593087921 | erot = 3.03992746556406 | epot = -21.8491595252171 | etot = -17.0564861287739 +221000 ekin = 1.78874686645809 | erot = 2.79359542964647 | epot = -21.869798634642 | etot = -17.2874563385375 +222000 ekin = 2.63608430516661 | erot = 2.86817933637385 | epot = -21.8351218383832 | etot = -16.3308581968427 +223000 ekin = 3.02706758581511 | erot = 1.93888641555348 | epot = -21.8582453001765 | etot = -16.8922912988079 +224000 ekin = 2.71704451339112 | erot = 2.42079327531441 | epot = -21.8188420875657 | etot = -16.6810042988601 +225000 ekin = 2.04245190508395 | erot = 3.38216222891907 | epot = -21.8232190868647 | etot = -16.3986049528616 +226000 ekin = 2.37968015829255 | erot = 2.38384696857065 | epot = -21.8913549487127 | etot = -17.1278278218495 +227000 ekin = 2.73883397024414 | erot = 2.62491632372019 | epot = -21.9496900700867 | etot = -16.5859397761223 +228000 ekin = 2.06833362780412 | erot = 2.25049628751225 | epot = -21.9946760345141 | etot = -17.6758461191977 +229000 ekin = 1.78618617304217 | erot = 1.80509591500329 | epot = -22.0671964085329 | etot = -18.4759143204874 +230000 ekin = 2.76967283780387 | erot = 2.22492545317995 | epot = -22.0913590121729 | etot = -17.0967607211891 +231000 ekin = 3.15653922952316 | erot = 2.77099247609325 | epot = -22.0635255129442 | etot = -16.1359938073278 +232000 ekin = 1.86633326635991 | erot = 1.70672288688982 | epot = -22.0959715052869 | etot = -18.5229153520371 +233000 ekin = 1.75856846080021 | erot = 1.55694263125625 | epot = -22.0729289884755 | etot = -18.7574178964191 +234000 ekin = 2.32322575892498 | erot = 2.05793864740336 | epot = -21.9849429433607 | etot = -17.6037785370324 +235000 ekin = 1.95327191686568 | erot = 2.52519338885861 | epot = -21.9357201856672 | etot = -17.4572548799429 +236000 ekin = 2.25952484966859 | erot = 1.90005304846995 | epot = -21.9422471368741 | etot = -17.7826692387355 +237000 ekin = 2.49082301609303 | erot = 2.65327564887437 | epot = -22.0049130762794 | etot = -16.860814411312 +238000 ekin = 2.21076048871751 | erot = 2.74154862479023 | epot = -22.0553236426831 | etot = -17.1030145291754 +239000 ekin = 2.71464884454142 | erot = 2.48739530580561 | epot = -22.0661894571024 | etot = -16.8641453067554 +240000 ekin = 3.08961933821573 | erot = 2.17857064931927 | epot = -21.9596599475175 | etot = -16.6914699599825 +241000 ekin = 3.04172562407922 | erot = 2.64442433974962 | epot = -21.872950064824 | etot = -16.1868001009951 +242000 ekin = 2.21355627539455 | erot = 2.33429157450905 | epot = -21.7850463200938 | etot = -17.2371984701902 +243000 ekin = 1.52065138183895 | erot = 2.81375224845254 | epot = -21.724672004357 | etot = -17.3902683740655 +244000 ekin = 1.90352576583831 | erot = 2.43821138840079 | epot = -21.6320468184555 | etot = -17.2903096642164 +245000 ekin = 1.96342069667742 | erot = 2.61760141174562 | epot = -21.509789944958 | etot = -16.928767836535 +246000 ekin = 2.05478829283868 | erot = 2.42643933263093 | epot = -21.4781109635143 | etot = -16.9968833380447 +247000 ekin = 1.54618395739204 | erot = 2.28537401295509 | epot = -21.4411828355572 | etot = -17.6096248652101 +248000 ekin = 1.83924983769609 | erot = 2.55904554412921 | epot = -21.4587985205918 | etot = -17.0605031387665 +249000 ekin = 1.78703007063825 | erot = 2.03411349475431 | epot = -21.516607560139 | etot = -17.6954639947464 +250000 ekin = 1.69317901626952 | erot = 3.382620023581 | epot = -21.5380480709889 | etot = -16.4622490311384 +251000 ekin = 2.13799462687096 | erot = 3.25868442484789 | epot = -21.5254595658408 | etot = -16.1287805141219 +252000 ekin = 2.04357045453396 | erot = 2.53079336098227 | epot = -21.5456931883614 | etot = -16.9713293728452 +253000 ekin = 1.63287738205387 | erot = 3.20992823373492 | epot = -21.5622010587548 | etot = -16.719395442966 +254000 ekin = 2.31269246359595 | erot = 3.10766702207071 | epot = -21.5505863172024 | etot = -16.1302268315358 +255000 ekin = 2.50767926641465 | erot = 2.76631276495167 | epot = -21.5288449153183 | etot = -16.254852883952 +256000 ekin = 1.97163698305487 | erot = 2.61682132599931 | epot = -21.5273539828767 | etot = -16.9388956738225 +257000 ekin = 2.21091422886157 | erot = 3.2624387389365 | epot = -21.5385504601779 | etot = -16.0651974923798 +258000 ekin = 2.0351730783025 | erot = 1.84693461512361 | epot = -21.6544556001779 | etot = -17.7723479067518 +259000 ekin = 2.85718947138204 | erot = 2.78701165242275 | epot = -21.7587237542941 | etot = -16.1145226304893 +260000 ekin = 2.90387286634678 | erot = 2.18817434737477 | epot = -21.8080383126913 | etot = -16.7159910989698 +261000 ekin = 2.76190440948559 | erot = 2.33968169215532 | epot = -21.8592909726424 | etot = -16.7577048710015 +262000 ekin = 3.50919242681178 | erot = 1.76925994550144 | epot = -21.8779228441577 | etot = -16.5994704718445 +263000 ekin = 3.07696270254058 | erot = 2.41477320555763 | epot = -21.8078566004281 | etot = -16.3161206923299 +264000 ekin = 2.26633389925754 | erot = 2.04161743361595 | epot = -21.8372928128571 | etot = -17.5293414799836 +265000 ekin = 1.95747124461577 | erot = 2.5081300879884 | epot = -21.8490876266416 | etot = -17.3834862940375 +266000 ekin = 2.34517905801099 | erot = 3.31486209922478 | epot = -21.8287737874741 | etot = -16.1687326302383 +267000 ekin = 1.74030193361906 | erot = 2.23366459528059 | epot = -21.699850097441 | etot = -17.7258835685413 +268000 ekin = 2.04858677018814 | erot = 3.28744422098426 | epot = -21.6459408923623 | etot = -16.3099099011899 +269000 ekin = 1.93146929709294 | erot = 2.79280735598121 | epot = -21.549773802712 | etot = -16.8254971496378 +270000 ekin = 2.19788894271016 | erot = 2.64563279687103 | epot = -21.4165389672397 | etot = -16.5730172276585 +271000 ekin = 2.21923220579694 | erot = 3.10768708967444 | epot = -21.2197121954353 | etot = -15.8927928999639 +272000 ekin = 2.54992061853163 | erot = 2.29721880581853 | epot = -21.0816515756819 | etot = -16.2345121513317 +273000 ekin = 1.914618407838 | erot = 2.01420401968473 | epot = -21.0503637141725 | etot = -17.1215412866498 +274000 ekin = 1.89671513770876 | erot = 2.24334386161735 | epot = -21.0967103438301 | etot = -16.9566513445039 +275000 ekin = 1.78930707116537 | erot = 3.09754687865994 | epot = -21.1385700371941 | etot = -16.2517160873688 +276000 ekin = 3.37110328153971 | erot = 2.41957324257529 | epot = -21.0908388312033 | etot = -15.3001623070883 +277000 ekin = 2.38921825148496 | erot = 1.50604988822737 | epot = -21.034620883997 | etot = -17.1393527442847 +278000 ekin = 2.51997301930638 | erot = 2.14026171776896 | epot = -21.0117379332914 | etot = -16.351503196216 +279000 ekin = 1.88315206280857 | erot = 2.37342905263994 | epot = -20.9993757709145 | etot = -16.742794655466 +280000 ekin = 2.33534713190787 | erot = 3.58626468287222 | epot = -20.8573252930133 | etot = -14.9357134782332 +281000 ekin = 1.75252641954511 | erot = 1.7907930540809 | epot = -20.9036528826792 | etot = -17.3603334090531 +282000 ekin = 2.26373977259215 | erot = 3.04032073608633 | epot = -20.8497513702237 | etot = -15.5456908615452 +283000 ekin = 2.1783387139443 | erot = 2.20833158301333 | epot = -20.8002776734785 | etot = -16.4136073765209 +284000 ekin = 1.9148667268656 | erot = 2.21521993135969 | epot = -20.8277491648056 | etot = -16.6976625065804 +285000 ekin = 3.15634443167765 | erot = 1.80033231604849 | epot = -21.0046435881196 | etot = -16.0479668403934 +286000 ekin = 3.84877574957331 | erot = 1.82969969667577 | epot = -21.1628555811447 | etot = -15.4843801348956 +287000 ekin = 3.60615742824732 | erot = 2.91608688151215 | epot = -21.2126952882302 | etot = -14.6904509784708 +288000 ekin = 3.19613259393802 | erot = 1.67736393077137 | epot = -21.1713552834963 | etot = -16.297858758787 +289000 ekin = 2.45584885114799 | erot = 2.77781979747336 | epot = -21.1669115721543 | etot = -15.9332429235329 +290000 ekin = 2.74570408981357 | erot = 2.40443247852242 | epot = -21.1874427766533 | etot = -16.0373062083173 +291000 ekin = 2.10295274468233 | erot = 2.37092484671539 | epot = -21.2419107014544 | etot = -16.7680331100567 +292000 ekin = 2.36118713930732 | erot = 2.05558127949017 | epot = -21.3137361602548 | etot = -16.8969677414573 +293000 ekin = 2.2786196308825 | erot = 2.35874555054765 | epot = -21.4302415460533 | etot = -16.7928763646231 +294000 ekin = 2.93315982813019 | erot = 2.90313008187785 | epot = -21.5210917917479 | etot = -15.6848018817399 +295000 ekin = 2.66360761710434 | erot = 2.28100565751945 | epot = -21.6885021477336 | etot = -16.7438888731098 +296000 ekin = 2.18767827164471 | erot = 2.90589885547353 | epot = -21.7355037190159 | etot = -16.6419265918977 +297000 ekin = 2.15987738107365 | erot = 3.29819575592636 | epot = -21.7177655658756 | etot = -16.2596924288756 +298000 ekin = 2.92956976611296 | erot = 2.36377210613469 | epot = -21.6748271071566 | etot = -16.3814852349089 +299000 ekin = 3.19167138064488 | erot = 2.23480811780853 | epot = -21.8042612344918 | etot = -16.3777817360384 +300000 ekin = 3.3133572846982 | erot = 1.38932157247169 | epot = -21.8799906137235 | etot = -17.1773117565536 +301000 ekin = 2.39061971962408 | erot = 3.30110260608963 | epot = -21.8919200817915 | etot = -16.2001977560778 +302000 ekin = 2.954460706029 | erot = 3.2304815881765 | epot = -21.8557645140423 | etot = -15.6708222198368 +303000 ekin = 2.44700205353933 | erot = 2.60676303242282 | epot = -21.8414046718167 | etot = -16.7876395858546 +304000 ekin = 2.23578509140697 | erot = 2.68770420047938 | epot = -21.7680601199659 | etot = -16.8445708280796 +305000 ekin = 2.35505207220215 | erot = 2.3823003115585 | epot = -21.7344089784493 | etot = -16.9970565946887 +306000 ekin = 1.91790567526689 | erot = 2.90107494003232 | epot = -21.7170004822351 | etot = -16.8980198669359 +307000 ekin = 2.48241777758708 | erot = 2.0836708009946 | epot = -21.6510481218459 | etot = -17.0849595432642 +308000 ekin = 2.77531620706104 | erot = 2.63103510715158 | epot = -21.6349123878086 | etot = -16.2285610735959 +309000 ekin = 2.30440955942791 | erot = 2.1249829765834 | epot = -21.5927938975113 | etot = -17.1634013615 +310000 ekin = 2.50879527040005 | erot = 3.21338829421535 | epot = -21.6043932917725 | etot = -15.8822097271571 +311000 ekin = 2.31939145866558 | erot = 3.03649241514151 | epot = -21.6247503351754 | etot = -16.2688664613683 +312000 ekin = 1.78383134659847 | erot = 3.26262247889992 | epot = -21.4948144284683 | etot = -16.4483606029699 +313000 ekin = 1.6465994694839 | erot = 2.08133087588833 | epot = -21.4920309735611 | etot = -17.7641006281889 +314000 ekin = 2.2552391830868 | erot = 2.55077633299239 | epot = -21.5103692936944 | etot = -16.7043537776152 +315000 ekin = 2.5352734391515 | erot = 2.13089997124613 | epot = -21.5923709217299 | etot = -16.9261975113323 +316000 ekin = 1.99944427781285 | erot = 1.80072924409704 | epot = -21.6039893771529 | etot = -17.803815855243 +317000 ekin = 2.11848744585804 | erot = 2.01459693810075 | epot = -21.5948976630665 | etot = -17.4618132791077 +318000 ekin = 2.29013024301854 | erot = 1.92405818620914 | epot = -21.5643695946921 | etot = -17.3501811654644 +319000 ekin = 1.97314693278018 | erot = 1.67996578959134 | epot = -21.4554808400841 | etot = -17.8023681177126 +320000 ekin = 2.45681719546631 | erot = 3.07835144499744 | epot = -21.3924125538101 | etot = -15.8572439133463 +321000 ekin = 1.85729238455498 | erot = 2.67083565671245 | epot = -21.433818829251 | etot = -16.9056907879836 +322000 ekin = 1.96132292396412 | erot = 3.36792274118279 | epot = -21.3663490830085 | etot = -16.0371034178616 +323000 ekin = 1.94437285233567 | erot = 2.09558156605687 | epot = -21.4151250968679 | etot = -17.3751706784754 +324000 ekin = 2.229181524904 | erot = 2.4674418745061 | epot = -21.532385908563 | etot = -16.8357625091529 +325000 ekin = 2.74582842770392 | erot = 2.36717454305098 | epot = -21.6443544237971 | etot = -16.5313514530422 +326000 ekin = 1.91124551133375 | erot = 1.93084217743114 | epot = -21.7077957426602 | etot = -17.8657080538953 +327000 ekin = 3.05627483509655 | erot = 1.67325209460963 | epot = -21.7948818019128 | etot = -17.0653548722066 +328000 ekin = 2.73933273476856 | erot = 1.92380912803777 | epot = -21.8364014823586 | etot = -17.1732596195523 +329000 ekin = 2.95907896099514 | erot = 3.15654168356681 | epot = -21.898199971646 | etot = -15.7825793270841 +330000 ekin = 2.90795110595274 | erot = 2.01765890034968 | epot = -21.9037795505258 | etot = -16.9781695442234 +331000 ekin = 2.27446048340228 | erot = 2.03754878634056 | epot = -21.8760842049291 | etot = -17.5640749351863 +332000 ekin = 2.43262938612094 | erot = 3.19219171897213 | epot = -21.9305186945662 | etot = -16.3056975894732 +333000 ekin = 2.47357651298171 | erot = 2.70061045814697 | epot = -22.0416691323271 | etot = -16.8674821611985 +334000 ekin = 2.38171387374892 | erot = 3.00424927873366 | epot = -22.0746318522988 | etot = -16.6886686998162 +335000 ekin = 2.10465470910016 | erot = 3.57382014016833 | epot = -22.1175420615632 | etot = -16.4390672122947 +336000 ekin = 2.61374577374183 | erot = 2.13386927281299 | epot = -22.08988251196 | etot = -17.3422674654052 +337000 ekin = 2.72124526751511 | erot = 2.74800480481403 | epot = -22.0768537131621 | etot = -16.607603640833 +338000 ekin = 1.83524121485421 | erot = 2.24338894827196 | epot = -22.1591955034455 | etot = -18.0805653403194 +339000 ekin = 1.54928432997334 | erot = 2.49812246084905 | epot = -22.202239883467 | etot = -18.1548330926446 +340000 ekin = 1.44405714940632 | erot = 4.0451327092417 | epot = -22.1149458734013 | etot = -16.6257560147533 +341000 ekin = 1.67447392575555 | erot = 2.77749751745982 | epot = -22.0760831546714 | etot = -17.624111711456 +342000 ekin = 1.9825676117275 | erot = 2.71655566521084 | epot = -22.1563522566984 | etot = -17.45722897976 +343000 ekin = 2.68213676683887 | erot = 3.16686462846914 | epot = -22.2498477633288 | etot = -16.4008463680208 +344000 ekin = 1.77905771753907 | erot = 2.19153667254074 | epot = -22.2907212723871 | etot = -18.3201268823073 +345000 ekin = 1.5460499615042 | erot = 1.85960255696712 | epot = -22.3447003428977 | etot = -18.9390478244264 +346000 ekin = 1.71554664484034 | erot = 1.79880968736714 | epot = -22.3117022609055 | etot = -18.797345928698 +347000 ekin = 1.38672912049481 | erot = 2.61484473767931 | epot = -22.332503239512 | etot = -18.3309293813379 +348000 ekin = 2.15015924850684 | erot = 2.86300326453563 | epot = -22.3337312775957 | etot = -17.3205687645532 +349000 ekin = 1.83066085453602 | erot = 1.9844132649487 | epot = -22.3967822584585 | etot = -18.5817081389738 +350000 ekin = 1.83318738252649 | erot = 2.56907029661254 | epot = -22.4577827539416 | etot = -18.0555250748026 +351000 ekin = 1.72790505260219 | erot = 2.87456274671834 | epot = -22.5159555107051 | etot = -17.9134877113846 +352000 ekin = 2.80786740016944 | erot = 2.08750448125769 | epot = -22.6549834386892 | etot = -17.7596115572621 +353000 ekin = 3.5492801472091 | erot = 1.42584537334883 | epot = -22.6849212734238 | etot = -17.7097957528659 +354000 ekin = 3.49129244374804 | erot = 2.25156548638802 | epot = -22.604182620693 | etot = -16.861324690557 +355000 ekin = 2.06248783371663 | erot = 2.92733565233054 | epot = -22.5494488364627 | etot = -17.5596253504155 +356000 ekin = 2.13415426306312 | erot = 3.32668319049641 | epot = -22.6122425286523 | etot = -17.1514050750927 +357000 ekin = 2.75897049849731 | erot = 2.51843165594436 | epot = -22.6042888591885 | etot = -17.3268867047468 +358000 ekin = 2.51778220496547 | erot = 2.28374144764325 | epot = -22.5654155469984 | etot = -17.7638918943897 +359000 ekin = 3.2037278512604 | erot = 2.5552016027623 | epot = -22.6749569097326 | etot = -16.91602745571 +360000 ekin = 2.52669169359923 | erot = 1.97563796824025 | epot = -22.7314557612254 | etot = -18.229126099386 +361000 ekin = 2.60424632123629 | erot = 2.51068088850826 | epot = -22.7715023743751 | etot = -17.6565751646306 +362000 ekin = 2.43350156723209 | erot = 3.84566788758402 | epot = -22.7352151098034 | etot = -16.4560456549873 +363000 ekin = 2.91069717970492 | erot = 1.99710098714122 | epot = -22.6302259934474 | etot = -17.7224278266013 +364000 ekin = 2.2553832868325 | erot = 1.87832387363455 | epot = -22.5083625296191 | etot = -18.374655369152 +365000 ekin = 2.04575884197224 | erot = 2.797742068412 | epot = -22.332262738426 | etot = -17.4887618280417 +366000 ekin = 2.26894187965217 | erot = 1.94379382552235 | epot = -22.2788727984906 | etot = -18.0661370933161 +367000 ekin = 2.82509630766737 | erot = 2.50361468767084 | epot = -22.3209381619452 | etot = -16.992227166607 +368000 ekin = 2.81542036602322 | erot = 2.18733627644489 | epot = -22.4297259451244 | etot = -17.4269693026563 +369000 ekin = 2.30426035796382 | erot = 2.85653411706989 | epot = -22.4923286665588 | etot = -17.3315341915251 +370000 ekin = 2.67871033327547 | erot = 2.11464921695177 | epot = -22.578069860797 | etot = -17.7847103105697 +371000 ekin = 2.19281044135007 | erot = 3.60165960664287 | epot = -22.6424730832337 | etot = -16.8480030352407 +372000 ekin = 1.77481259468411 | erot = 3.406547444381 | epot = -22.7147683829008 | etot = -17.5334083438357 +373000 ekin = 2.15551547517191 | erot = 2.7877825236183 | epot = -22.7559497214321 | etot = -17.8126517226419 +374000 ekin = 2.71938368055486 | erot = 3.58127823243842 | epot = -22.9084433694729 | etot = -16.6077814564796 +375000 ekin = 2.42759321485976 | erot = 2.9742127178716 | epot = -22.9740378563778 | etot = -17.5722319236464 +376000 ekin = 3.39126830110572 | erot = 3.24733797625004 | epot = -22.9874015798135 | etot = -16.3487953024578 +377000 ekin = 3.20966733323472 | erot = 2.65934060364476 | epot = -22.9452111216365 | etot = -17.076203184757 +378000 ekin = 1.56095946168131 | erot = 2.66159033944991 | epot = -22.9575870308253 | etot = -18.7350372296941 +379000 ekin = 1.9498568748538 | erot = 2.54085216255828 | epot = -22.9834751642939 | etot = -18.4927661268818 +380000 ekin = 2.65820438237073 | erot = 2.88045867212573 | epot = -22.9984703542083 | etot = -17.4598072997118 +381000 ekin = 2.97084599252829 | erot = 2.18892549461574 | epot = -23.0341895570111 | etot = -17.8744180698671 +382000 ekin = 2.61355176942653 | erot = 2.02938704043227 | epot = -23.00841197151 | etot = -18.3654731616512 +383000 ekin = 2.03830671072154 | erot = 2.50516194855525 | epot = -23.0393965606452 | etot = -18.4959279013684 +384000 ekin = 2.1060608733416 | erot = 2.2184025045895 | epot = -23.0602182522593 | etot = -18.7357548743282 +385000 ekin = 1.89114918519107 | erot = 1.63701051320103 | epot = -23.0834434146806 | etot = -19.5552837162885 +386000 ekin = 1.55124380123707 | erot = 1.36147797265396 | epot = -23.1300518396949 | etot = -20.2173300658039 +387000 ekin = 2.19627825752355 | erot = 1.75751396098972 | epot = -23.1280875332419 | etot = -19.1742953147287 +388000 ekin = 1.96387084539616 | erot = 1.95852585326804 | epot = -23.0327752892415 | etot = -19.1103785905773 +389000 ekin = 2.50801560941705 | erot = 2.32519825784836 | epot = -23.0011464671235 | etot = -18.1679325998581 +390000 ekin = 2.03596866068489 | erot = 1.88295618907177 | epot = -22.8810338311575 | etot = -18.9621089814009 +391000 ekin = 1.8098591016452 | erot = 2.39622167162874 | epot = -22.81955664632 | etot = -18.613475873046 +392000 ekin = 2.17725370142733 | erot = 2.87094426544089 | epot = -22.7839731045438 | etot = -17.7357751376756 +393000 ekin = 2.14224634181997 | erot = 3.17242974303658 | epot = -22.8435025538357 | etot = -17.5288264689792 +394000 ekin = 1.97769550804367 | erot = 2.16375300420729 | epot = -22.8342667825711 | etot = -18.6928182703201 +395000 ekin = 2.03687268736298 | erot = 2.49567469731651 | epot = -22.8892034986303 | etot = -18.3566561139508 +396000 ekin = 2.16189109047463 | erot = 1.95308746486161 | epot = -22.9781386034885 | etot = -18.8631600481523 +397000 ekin = 2.41744222422408 | erot = 1.65310699287476 | epot = -23.0900453292844 | etot = -19.0194961121856 +398000 ekin = 3.58905654436294 | erot = 2.51930256503331 | epot = -23.2070733343384 | etot = -17.0987142249422 +399000 ekin = 2.65051654249497 | erot = 1.78138450529865 | epot = -23.3040478764215 | etot = -18.8721468286279 +400000 ekin = 2.49402752614129 | erot = 2.10290777432183 | epot = -23.3608759462318 | etot = -18.7639406457687 +401000 ekin = 2.04176177605462 | erot = 2.154995213856 | epot = -23.4039603394011 | etot = -19.2072033494905 +402000 ekin = 2.44505875861459 | erot = 2.11318097973378 | epot = -23.3975262709888 | etot = -18.8392865326404 +403000 ekin = 2.54858079745147 | erot = 2.81138206601919 | epot = -23.476064698677 | etot = -18.1161018352063 +404000 ekin = 2.21063952462117 | erot = 2.64710865829565 | epot = -23.574696037266 | etot = -18.7169478543492 +405000 ekin = 2.47328118101332 | erot = 2.40933750599425 | epot = -23.5927917139469 | etot = -18.7101730269393 +406000 ekin = 2.24891173527799 | erot = 2.23777884116047 | epot = -23.6086191890417 | etot = -19.1219286126032 +407000 ekin = 2.0107940045037 | erot = 2.78642832526904 | epot = -23.5246032469978 | etot = -18.727380917225 +408000 ekin = 2.59464051790823 | erot = 2.59123578102097 | epot = -23.4198302602656 | etot = -18.2339539613364 +409000 ekin = 2.37170880608734 | erot = 2.26136902851213 | epot = -23.317258193724 | etot = -18.6841803591245 +410000 ekin = 1.99754661347185 | erot = 1.95523998485755 | epot = -23.2950402043273 | etot = -19.3422536059979 +411000 ekin = 1.8693657058423 | erot = 2.63899492681176 | epot = -23.2490367633041 | etot = -18.74067613065 +412000 ekin = 1.98214047746227 | erot = 2.68315820775202 | epot = -23.1987357483281 | etot = -18.5334370631139 +413000 ekin = 2.39078873487373 | erot = 2.65589562872907 | epot = -23.1435198518627 | etot = -18.0968354882599 +414000 ekin = 2.40821090859775 | erot = 1.75574324408225 | epot = -23.0725048141377 | etot = -18.9085506614577 +415000 ekin = 2.74601981183015 | erot = 2.43675176686816 | epot = -23.1211711904486 | etot = -17.9383996117503 +416000 ekin = 2.08828454200993 | erot = 2.76783506526218 | epot = -23.1383119239965 | etot = -18.2821923167244 +417000 ekin = 2.01455344430628 | erot = 1.95306265456051 | epot = -23.1433633505287 | etot = -19.1757472516619 +418000 ekin = 2.42716528853985 | erot = 2.57642821145486 | epot = -23.127531797131 | etot = -18.1239382971363 +419000 ekin = 3.04095103685797 | erot = 2.58427576972734 | epot = -23.0602279332617 | etot = -17.4350011266764 +420000 ekin = 2.6360746280152 | erot = 2.44478111019393 | epot = -22.982092315172 | etot = -17.9012365769629 +421000 ekin = 2.53019765722915 | erot = 1.78389585255477 | epot = -22.9707435541329 | etot = -18.6566500443489 +422000 ekin = 2.72457425772367 | erot = 1.67768634886349 | epot = -22.9542997027495 | etot = -18.5520390961623 +423000 ekin = 2.11402997037893 | erot = 2.55034580375608 | epot = -22.8263851956497 | etot = -18.1620094215147 +424000 ekin = 1.8895880210325 | erot = 2.31332431343561 | epot = -22.772666888172 | etot = -18.5697545537039 +425000 ekin = 2.3595116370971 | erot = 1.95762380637298 | epot = -22.7752082759346 | etot = -18.4580728324645 +426000 ekin = 2.23706657164627 | erot = 2.60016134755148 | epot = -22.7844114251539 | etot = -17.9471835059562 +427000 ekin = 1.88801598248841 | erot = 2.12415782350886 | epot = -22.9416586386639 | etot = -18.9294848326666 +428000 ekin = 1.92849031333042 | erot = 2.44097902588716 | epot = -23.0611368174399 | etot = -18.6916674782223 +429000 ekin = 1.70536802258415 | erot = 2.14916257389792 | epot = -23.0556586745393 | etot = -19.2011280780572 +430000 ekin = 2.30226095973205 | erot = 2.14689932813604 | epot = -23.0606502516208 | etot = -18.6114899637527 +431000 ekin = 2.45988288454318 | erot = 2.42278380298657 | epot = -23.0729777223881 | etot = -18.1903110348583 +432000 ekin = 2.80869332724974 | erot = 2.19954129490925 | epot = -23.0939746542044 | etot = -18.0857400320454 +433000 ekin = 2.21130556188282 | erot = 1.62882156110628 | epot = -23.1534080352157 | etot = -19.3132809122266 +434000 ekin = 2.60574953870752 | erot = 2.36088790768803 | epot = -23.1901717047879 | etot = -18.2235342583923 +435000 ekin = 2.30377529593091 | erot = 2.53917715731259 | epot = -23.1716983948432 | etot = -18.3287459415997 +436000 ekin = 2.42707603554825 | erot = 2.75234181061924 | epot = -23.2197996577197 | etot = -18.0403818115522 +437000 ekin = 1.65090540276074 | erot = 3.25345231298367 | epot = -23.2216366145388 | etot = -18.3172788987944 +438000 ekin = 1.56145302974407 | erot = 2.60950810563796 | epot = -23.1303770792278 | etot = -18.9594159438458 +439000 ekin = 2.30955439722234 | erot = 1.94011743371103 | epot = -23.1353170794497 | etot = -18.8856452485163 +440000 ekin = 2.53037674867674 | erot = 3.0652704286103 | epot = -23.196858945292 | etot = -17.601211768005 +441000 ekin = 2.80107707952534 | erot = 2.53664155736544 | epot = -23.1712373428919 | etot = -17.8335187060011 +442000 ekin = 2.92536323090713 | erot = 2.88384500930017 | epot = -23.1123001627208 | etot = -17.3030919225135 +443000 ekin = 1.96543935969482 | erot = 1.753449631552 | epot = -23.0380529084377 | etot = -19.3191639171909 +444000 ekin = 2.00309477401363 | erot = 2.23897509587739 | epot = -22.9472103119533 | etot = -18.7051404420623 +445000 ekin = 2.20302071819722 | erot = 2.06928381371828 | epot = -22.7775434364172 | etot = -18.5052389045017 +446000 ekin = 2.43487889302299 | erot = 2.37751556007798 | epot = -22.6838190597697 | etot = -17.8714246066687 +447000 ekin = 2.2620819636031 | erot = 2.41400188145197 | epot = -22.7082516636546 | etot = -18.0321678185995 +448000 ekin = 2.16184472791984 | erot = 1.93539407204278 | epot = -22.8144859493263 | etot = -18.7172471493637 +449000 ekin = 2.21107967973114 | erot = 2.34659682978741 | epot = -22.9059503054159 | etot = -18.3482737958974 +450000 ekin = 2.74677740004439 | erot = 1.97222921372039 | epot = -22.860755926716 | etot = -18.1417493129513 +451000 ekin = 2.2050889378155 | erot = 2.13042736119389 | epot = -22.8862608894796 | etot = -18.5507445904702 +452000 ekin = 2.52760608607095 | erot = 2.34006815636601 | epot = -22.9138111972133 | etot = -18.0461369547763 +453000 ekin = 2.23448825172916 | erot = 1.77834418215733 | epot = -22.8879238301791 | etot = -18.8750913962926 +454000 ekin = 2.4343851915949 | erot = 2.59700848533281 | epot = -22.8184361849036 | etot = -17.7870425079759 +455000 ekin = 2.04195793930991 | erot = 2.79639043747681 | epot = -22.6032980500354 | etot = -17.7649496732487 +456000 ekin = 2.00799933710202 | erot = 2.53653815407518 | epot = -22.4355596266522 | etot = -17.891022135475 +457000 ekin = 2.60426208759883 | erot = 2.46609612876191 | epot = -22.3409120082078 | etot = -17.270553791847 +458000 ekin = 2.01368468059037 | erot = 1.9961381624531 | epot = -22.2549400327205 | etot = -18.2451171896771 +459000 ekin = 1.73688781588865 | erot = 2.48572034306896 | epot = -22.2282088298767 | etot = -18.0056006709191 +460000 ekin = 1.91682575775988 | erot = 2.08308677023944 | epot = -22.2211874714416 | etot = -18.2212749434423 +461000 ekin = 1.54933673126938 | erot = 1.29454502815255 | epot = -22.1945151049368 | etot = -19.3506333455148 +462000 ekin = 2.44160489340629 | erot = 1.34721473707676 | epot = -22.284671307697 | etot = -18.495851677214 +463000 ekin = 2.63165365707667 | erot = 2.08143760128039 | epot = -22.4004513395625 | etot = -17.6873600812055 +464000 ekin = 2.67929276186416 | erot = 3.72563793061087 | epot = -22.5200042545289 | etot = -16.1150735620538 +465000 ekin = 1.94880111369479 | erot = 2.23148844819348 | epot = -22.685554296329 | etot = -18.5052647344407 +466000 ekin = 2.13853049638891 | erot = 2.95056624305957 | epot = -22.7822881705531 | etot = -17.6931914311046 +467000 ekin = 2.46452767169615 | erot = 2.1077848077008 | epot = -22.9485753844866 | etot = -18.3762629050896 +468000 ekin = 1.98589158006998 | erot = 1.62816092182055 | epot = -23.0180008829524 | etot = -19.4039483810618 +469000 ekin = 2.498810820967 | erot = 2.6361546272592 | epot = -23.0547833968841 | etot = -17.9198179486579 +470000 ekin = 2.91491361681313 | erot = 3.19115611298998 | epot = -23.0448741101699 | etot = -16.9388043803668 +471000 ekin = 2.37554627514204 | erot = 1.71739792236247 | epot = -22.9932329645513 | etot = -18.9002887670468 +472000 ekin = 2.18486807923518 | erot = 2.00687069908099 | epot = -22.9563182572702 | etot = -18.764579478954 +473000 ekin = 2.36185345820899 | erot = 2.86259041401023 | epot = -22.9161024426125 | etot = -17.6916585703933 +474000 ekin = 2.17077693495272 | erot = 2.59376596740919 | epot = -22.7894018760352 | etot = -18.0248589736733 +475000 ekin = 2.37844153079293 | erot = 2.01112751381907 | epot = -22.6793191497969 | etot = -18.2897501051849 +476000 ekin = 2.0876367643964 | erot = 2.59647624455221 | epot = -22.6700039875052 | etot = -17.9858909785566 +477000 ekin = 2.52249432714936 | erot = 3.55251934739867 | epot = -22.6424099194916 | etot = -16.5673962449436 +478000 ekin = 2.40424947791157 | erot = 2.7323911725861 | epot = -22.544776325228 | etot = -17.4081356747303 +479000 ekin = 1.27637524434413 | erot = 2.99749792697945 | epot = -22.4994949498981 | etot = -18.2256217785745 +480000 ekin = 1.81374950293817 | erot = 2.14389317135939 | epot = -22.4678405170784 | etot = -18.5101978427809 +481000 ekin = 2.39496774186199 | erot = 3.18299441824521 | epot = -22.4930736763177 | etot = -16.9151115162105 +482000 ekin = 3.21051763720184 | erot = 2.40962326270833 | epot = -22.4479376181304 | etot = -16.8277967182202 +483000 ekin = 3.06081116762377 | erot = 2.49856996934407 | epot = -22.4288948733283 | etot = -16.8695137363604 +484000 ekin = 2.7452293328759 | erot = 2.53012629993099 | epot = -22.483756332919 | etot = -17.2084007001121 +485000 ekin = 3.33103095180521 | erot = 2.42091818181918 | epot = -22.4922555047182 | etot = -16.7403063710938 +486000 ekin = 1.99323479363108 | erot = 1.76127718142275 | epot = -22.5432098594131 | etot = -18.7886978843593 +487000 ekin = 2.64825718911654 | erot = 2.50204426232017 | epot = -22.6407366935241 | etot = -17.4904352420874 +488000 ekin = 1.76385891719471 | erot = 2.64266555173498 | epot = -22.6990728058786 | etot = -18.2925483369489 +489000 ekin = 2.10357630534276 | erot = 2.95613916443127 | epot = -22.7877124402073 | etot = -17.7279969704332 +490000 ekin = 2.33515649128314 | erot = 2.32995416999058 | epot = -22.7920703811403 | etot = -18.1269597198666 +491000 ekin = 2.48752587426647 | erot = 2.58310949760555 | epot = -22.7834811495388 | etot = -17.7128457776668 +492000 ekin = 3.29820665204489 | erot = 2.18682924183924 | epot = -22.7674519489923 | etot = -17.2824160551082 +493000 ekin = 3.40238156707506 | erot = 2.35717041222451 | epot = -22.7149408840448 | etot = -16.9553889047452 +494000 ekin = 3.59348050162499 | erot = 2.23182460532058 | epot = -22.7081682295491 | etot = -16.8828631226035 +495000 ekin = 2.52030309238562 | erot = 2.16229430067423 | epot = -22.6973031832711 | etot = -18.0147057902113 +496000 ekin = 1.96100991422337 | erot = 3.58581695215166 | epot = -22.7342002900882 | etot = -17.1873734237132 +497000 ekin = 2.2228647925968 | erot = 2.49495319949133 | epot = -22.752706201593 | etot = -18.0348882095048 +498000 ekin = 1.71033952564695 | erot = 2.41331591511584 | epot = -22.7131621100867 | etot = -18.589506669324 +499000 ekin = 2.41919864300729 | erot = 2.82349519531821 | epot = -22.7304918052927 | etot = -17.4877979669672 +500000 ekin = 2.76271068346558 | erot = 2.22796445937143 | epot = -22.810945568044 | etot = -17.820270425207 +501000 ekin = 2.97642553987186 | erot = 1.97769778889399 | epot = -22.8306304048616 | etot = -17.8765070760957 +502000 ekin = 2.96175345860856 | erot = 1.80859086419487 | epot = -22.8525538190094 | etot = -18.082209496206 +503000 ekin = 2.51126831088417 | erot = 2.88572311841927 | epot = -22.8673362278446 | etot = -17.4703447985412 +504000 ekin = 2.84611165351303 | erot = 2.67626783872459 | epot = -22.784891957601 | etot = -17.2625124653634 +505000 ekin = 2.96124584448914 | erot = 2.59100575301934 | epot = -22.8251284225258 | etot = -17.2728768250174 +506000 ekin = 2.19858217910528 | erot = 1.97142936872076 | epot = -22.8530995461462 | etot = -18.6830879983201 +507000 ekin = 2.27398115142402 | erot = 2.68837996151517 | epot = -22.8141163798141 | etot = -17.8517552668749 +508000 ekin = 2.64439339973837 | erot = 2.04756467869449 | epot = -22.8146247157345 | etot = -18.1226666373017 +509000 ekin = 2.96023637315629 | erot = 2.90549934754532 | epot = -22.8719625385967 | etot = -17.0062268178951 +510000 ekin = 2.26067558634546 | erot = 2.80864918519521 | epot = -22.9774448292236 | etot = -17.9081200576829 +511000 ekin = 2.88512738978599 | erot = 2.15263877534437 | epot = -23.086672848248 | etot = -18.0489066831176 +512000 ekin = 2.17783748155516 | erot = 2.31389139764186 | epot = -23.1520181882638 | etot = -18.6602893090668 +513000 ekin = 1.69717952556151 | erot = 2.88265468656805 | epot = -23.1640284548407 | etot = -18.5841942427111 +514000 ekin = 1.72432024724117 | erot = 2.32742209152174 | epot = -23.1602225830814 | etot = -19.1084802443185 +515000 ekin = 2.00525337522086 | erot = 1.80102864435032 | epot = -23.1548763180746 | etot = -19.3485942985034 +516000 ekin = 3.04706172157038 | erot = 1.54171785431326 | epot = -23.1202751246552 | etot = -18.5314955487716 +517000 ekin = 2.47323892251936 | erot = 2.10799615007355 | epot = -23.0942246440307 | etot = -18.5129895714378 +518000 ekin = 2.03556879740597 | erot = 2.51531294708502 | epot = -23.01998934344 | etot = -18.4691075989491 +519000 ekin = 1.59255614728459 | erot = 1.63520468579907 | epot = -22.9787913166931 | etot = -19.7510304836094 +520000 ekin = 2.17210761761845 | erot = 1.8975366735392 | epot = -22.9877149955356 | etot = -18.918070704378 +521000 ekin = 1.98466680078867 | erot = 2.09219045542651 | epot = -23.0348541858322 | etot = -18.9579969296171 +522000 ekin = 2.72098469914434 | erot = 2.19565658619456 | epot = -23.1001210576502 | etot = -18.1834797723113 +523000 ekin = 2.26033454380754 | erot = 1.67112114369622 | epot = -23.1475509854345 | etot = -19.2160952979307 +524000 ekin = 2.34603831546138 | erot = 2.1054661011949 | epot = -23.1746761633773 | etot = -18.723171746721 +525000 ekin = 2.13671314300235 | erot = 2.07172081705863 | epot = -23.241177743004 | etot = -19.032743782943 +526000 ekin = 2.50849953901566 | erot = 2.27662230434506 | epot = -23.3179050583979 | etot = -18.5327832150372 +527000 ekin = 3.04322527932213 | erot = 1.8128057083239 | epot = -23.3977373118239 | etot = -18.5417063241779 +528000 ekin = 2.572303182379 | erot = 2.54386055260816 | epot = -23.4208428708383 | etot = -18.3046791358511 +529000 ekin = 2.39361269633634 | erot = 1.91637577362227 | epot = -23.3966015599491 | etot = -19.0866130899905 +530000 ekin = 3.3562937907424 | erot = 3.41683815876463 | epot = -23.2977853851852 | etot = -16.5246534356781 +531000 ekin = 2.52741741752381 | erot = 2.34075342407645 | epot = -23.1721175623278 | etot = -18.3039467207275 +532000 ekin = 2.78397051305127 | erot = 1.78575123294094 | epot = -23.2171711834401 | etot = -18.6474494374479 +533000 ekin = 2.27408274334042 | erot = 2.01427501035043 | epot = -23.2885684059727 | etot = -19.0002106522818 +534000 ekin = 2.54998010491125 | erot = 2.0164545364507 | epot = -23.340767920006 | etot = -18.7743332786441 +535000 ekin = 2.49595662250557 | erot = 2.09586427439366 | epot = -23.3878755759449 | etot = -18.7960546790457 +536000 ekin = 2.47717157546008 | erot = 1.92116873587364 | epot = -23.3847675210095 | etot = -18.9864272096758 +537000 ekin = 1.75235621440219 | erot = 2.11852052216092 | epot = -23.4590860280326 | etot = -19.5882092914695 +538000 ekin = 2.19317209186629 | erot = 2.75191518419657 | epot = -23.5517834707225 | etot = -18.6066961946597 +539000 ekin = 2.16135327665114 | erot = 2.25935011393788 | epot = -23.5718250119029 | etot = -19.1511216213139 +540000 ekin = 2.35701554620647 | erot = 1.6449529057333 | epot = -23.5490867129451 | etot = -19.5471182610054 +541000 ekin = 2.61451212811978 | erot = 2.52550284426682 | epot = -23.5334576350385 | etot = -18.3934426626519 +542000 ekin = 2.78909215024063 | erot = 2.09346850400965 | epot = -23.5754619290989 | etot = -18.6929012748486 +543000 ekin = 2.77024528778678 | erot = 1.84116991183092 | epot = -23.4849560716084 | etot = -18.8735408719907 +544000 ekin = 2.15807529188369 | erot = 1.50139575300257 | epot = -23.4530822422947 | etot = -19.7936111974084 +545000 ekin = 1.72860204886329 | erot = 2.56468335549414 | epot = -23.4524953434144 | etot = -19.159209939057 +546000 ekin = 2.38494138419348 | erot = 1.87772638427254 | epot = -23.4950389557033 | etot = -19.2323711872372 +547000 ekin = 2.44871634556835 | erot = 2.44464466893214 | epot = -23.544915775382 | etot = -18.6515547608815 +548000 ekin = 2.36962922994878 | erot = 2.40235228488721 | epot = -23.5548428056052 | etot = -18.7828612907692 +549000 ekin = 2.57958168249614 | erot = 2.04930779813674 | epot = -23.5565149978683 | etot = -18.9276255172355 +550000 ekin = 1.9793136647427 | erot = 1.85207468704394 | epot = -23.5614067919063 | etot = -19.7300184401196 +551000 ekin = 2.4121774327081 | erot = 2.0348936886299 | epot = -23.5115216908382 | etot = -19.0644505695002 +552000 ekin = 2.6621149390197 | erot = 1.41279265378133 | epot = -23.3450678435402 | etot = -19.2701602507391 +553000 ekin = 1.76359346131444 | erot = 2.63019210822711 | epot = -23.1435570943958 | etot = -18.7497715248542 +554000 ekin = 2.29840754300073 | erot = 2.34424452982823 | epot = -23.1114395278817 | etot = -18.4687874550527 +555000 ekin = 3.29672420152566 | erot = 1.64146930698359 | epot = -23.0891292168918 | etot = -18.1509357083825 +556000 ekin = 2.92076699655596 | erot = 2.59602967895818 | epot = -23.0268314200472 | etot = -17.5100347445331 +557000 ekin = 2.90322014804994 | erot = 3.16052668894921 | epot = -23.0146480567181 | etot = -16.950901219719 +558000 ekin = 2.78018761002222 | erot = 2.59826947006759 | epot = -22.7877399275349 | etot = -17.4092828474451 +559000 ekin = 2.48661596771862 | erot = 3.22596665511856 | epot = -22.8226574327834 | etot = -17.1100748099462 +560000 ekin = 2.34942852601698 | erot = 2.32773162877396 | epot = -22.8255608134696 | etot = -18.1484006586786 +561000 ekin = 2.0520192544917 | erot = 2.90306975046936 | epot = -22.8488516051139 | etot = -17.8937626001529 +562000 ekin = 2.18821919117372 | erot = 3.66499439159819 | epot = -22.7618817506902 | etot = -16.9086681679183 +563000 ekin = 3.11505518852414 | erot = 2.28057725990564 | epot = -22.791430640287 | etot = -17.3957981918572 +564000 ekin = 2.45343120006931 | erot = 2.36321638506708 | epot = -22.75807077839 | etot = -17.9414231932536 +565000 ekin = 2.77835835502221 | erot = 2.07073547186409 | epot = -22.7486053888412 | etot = -17.8995115619549 +566000 ekin = 2.43655641927934 | erot = 2.19832280178868 | epot = -22.7227654505166 | etot = -18.0878862294486 +567000 ekin = 2.71233133108494 | erot = 2.01281091173405 | epot = -22.8839744455115 | etot = -18.1588322026925 +568000 ekin = 3.12450796157708 | erot = 1.93520150351061 | epot = -22.9625972279254 | etot = -17.9028877628377 +569000 ekin = 3.72714267701977 | erot = 2.06562452789051 | epot = -22.9814174117752 | etot = -17.1886502068649 +570000 ekin = 2.68808623045676 | erot = 2.36042122391805 | epot = -22.998959026692 | etot = -17.9504515723172 +571000 ekin = 1.97223467321356 | erot = 2.85558181274648 | epot = -22.9369001315648 | etot = -18.1090836456047 +572000 ekin = 2.4182049732123 | erot = 2.40910077907643 | epot = -22.934930836907 | etot = -18.1076250846182 +573000 ekin = 1.76702714285012 | erot = 2.31739567602694 | epot = -22.9768902017483 | etot = -18.8924673828712 +574000 ekin = 2.08740259214111 | erot = 2.59288012722136 | epot = -23.0518321557917 | etot = -18.3715494364293 +575000 ekin = 2.34020490338786 | erot = 2.78500973557001 | epot = -23.106579446946 | etot = -17.9813648079881 +576000 ekin = 2.15506609467459 | erot = 3.3045287538029 | epot = -23.1521162771299 | etot = -17.6925214286524 +577000 ekin = 2.45698150895878 | erot = 2.31876672704204 | epot = -23.1781917242715 | etot = -18.4024434882707 +578000 ekin = 2.59353106592521 | erot = 2.33790294336519 | epot = -23.2101395643707 | etot = -18.2787055550803 +579000 ekin = 2.58102015460712 | erot = 1.71748063175117 | epot = -23.1865014452815 | etot = -18.8880006589232 +580000 ekin = 2.30361750578347 | erot = 2.87410564379621 | epot = -23.2045008793077 | etot = -18.026777729728 +581000 ekin = 2.45915247103344 | erot = 2.59640238490727 | epot = -23.1882783600354 | etot = -18.1327235040947 +582000 ekin = 2.33801590725494 | erot = 3.19256035650617 | epot = -23.2501410058056 | etot = -17.7195647420445 +583000 ekin = 1.95982078382855 | erot = 2.81944051586213 | epot = -23.4085593869414 | etot = -18.6292980872508 +584000 ekin = 2.00358327245437 | erot = 1.7126727026301 | epot = -23.4960310960901 | etot = -19.7797751210056 +585000 ekin = 2.28859150562676 | erot = 2.06309046911262 | epot = -23.5306230166998 | etot = -19.1789410419604 +586000 ekin = 2.21858454582016 | erot = 1.97776854350186 | epot = -23.4873397268816 | etot = -19.2909866375596 +587000 ekin = 3.70065233550663 | erot = 1.82187748311298 | epot = -23.4652388428899 | etot = -17.9427090242702 +588000 ekin = 3.49447328534893 | erot = 2.31981981591506 | epot = -23.3985567739262 | etot = -17.5842636726622 +589000 ekin = 2.66144502802388 | erot = 3.02756546370717 | epot = -23.2783756079917 | etot = -17.5893651162607 +590000 ekin = 1.52141257336428 | erot = 2.09874614600563 | epot = -23.1290158071881 | etot = -19.5088570878182 +591000 ekin = 1.82897193042274 | erot = 1.75592223095374 | epot = -23.0622736076073 | etot = -19.4773794462309 +592000 ekin = 2.49491276892191 | erot = 2.5482988197852 | epot = -23.054885494985 | etot = -18.0116739062779 +593000 ekin = 2.36845716276159 | erot = 1.78503341410575 | epot = -23.005264310194 | etot = -18.8517737333267 +594000 ekin = 2.07907010887474 | erot = 2.14563658430187 | epot = -22.9611396232755 | etot = -18.7364329300989 +595000 ekin = 2.62736231723874 | erot = 2.0397582574453 | epot = -22.9495489717352 | etot = -18.2824283970512 +596000 ekin = 2.58985967531625 | erot = 2.12449830164849 | epot = -22.9908505579803 | etot = -18.2764925810155 +597000 ekin = 3.02540042664856 | erot = 3.14256707367048 | epot = -22.9740991012936 | etot = -16.8061316009746 +598000 ekin = 3.44397104083287 | erot = 2.8605790839857 | epot = -23.0035411551228 | etot = -16.6989910303042 +599000 ekin = 2.13932500926498 | erot = 3.49187029024979 | epot = -22.9657391359988 | etot = -17.334543836484 +600000 ekin = 2.19758597945326 | erot = 2.49610822362376 | epot = -22.9452235009931 | etot = -18.2515292979161 +601000 ekin = 2.80918982916752 | erot = 2.81768433603376 | epot = -22.8970508934525 | etot = -17.2701767282513 +602000 ekin = 2.30031523379463 | erot = 2.40907304500534 | epot = -22.8523950981499 | etot = -18.1430068193499 +603000 ekin = 1.91335501396421 | erot = 1.99518053980753 | epot = -22.7884152302358 | etot = -18.879879676464 +604000 ekin = 2.5976715095492 | erot = 3.14351403383687 | epot = -22.7430641975849 | etot = -17.0018786541988 +605000 ekin = 2.63203298717972 | erot = 2.07906613894389 | epot = -22.7307949909783 | etot = -18.0196958648547 +606000 ekin = 2.94678399289781 | erot = 2.03982213630799 | epot = -22.6555302524726 | etot = -17.6689241232668 +607000 ekin = 2.85272606479019 | erot = 2.36693467257681 | epot = -22.6318548820144 | etot = -17.4121941446474 +608000 ekin = 3.6642968125636 | erot = 2.46706737589234 | epot = -22.5724662590778 | etot = -16.4411020706219 +609000 ekin = 2.69343886620625 | erot = 2.25873504143679 | epot = -22.6007364465805 | etot = -17.6485625389374 +610000 ekin = 2.99904616523658 | erot = 2.13621966615343 | epot = -22.5973658485054 | etot = -17.4621000171154 +611000 ekin = 3.86832985948944 | erot = 2.12096644577641 | epot = -22.5702925425382 | etot = -16.5809962372724 +612000 ekin = 2.88515301824618 | erot = 2.45910554524357 | epot = -22.4848584522585 | etot = -17.1405998887688 +613000 ekin = 2.9367425327116 | erot = 2.14436169371533 | epot = -22.465526703267 | etot = -17.3844224768401 +614000 ekin = 2.79116462876301 | erot = 2.024409539648 | epot = -22.5207406301148 | etot = -17.7051664617038 +615000 ekin = 2.29338048298908 | erot = 2.38828872470982 | epot = -22.6082782403584 | etot = -17.9266090326595 +616000 ekin = 1.78195169789474 | erot = 2.45334803626968 | epot = -22.6887534547644 | etot = -18.4534537206 +617000 ekin = 2.57505808534158 | erot = 2.55345758187858 | epot = -22.701463839496 | etot = -17.5729481722758 +618000 ekin = 2.29561379442387 | erot = 2.68043259355499 | epot = -22.629958627306 | etot = -17.6539122393272 +619000 ekin = 1.94323313590202 | erot = 2.00964911157699 | epot = -22.56819110474 | etot = -18.6153088572609 +620000 ekin = 2.92263589097657 | erot = 2.15657756066215 | epot = -22.6264664894927 | etot = -17.547253037854 +621000 ekin = 2.90437881656455 | erot = 1.70649555848315 | epot = -22.665419447573 | etot = -18.0545450725253 +622000 ekin = 2.03426149564846 | erot = 2.51826459248401 | epot = -22.6086250578043 | etot = -18.0560989696718 +623000 ekin = 1.98348786592096 | erot = 3.08484972830227 | epot = -22.6234743341759 | etot = -17.5551367399527 +624000 ekin = 2.08463083558977 | erot = 2.64004606903047 | epot = -22.6266529328942 | etot = -17.901976028274 +625000 ekin = 2.52963490334089 | erot = 2.37033264022622 | epot = -22.6750436783156 | etot = -17.7750761347485 +626000 ekin = 2.73147680333726 | erot = 2.07051651598004 | epot = -22.7272383647964 | etot = -17.9252450454791 +627000 ekin = 2.23447399123207 | erot = 2.35288557052269 | epot = -22.7136740507756 | etot = -18.1263144890208 +628000 ekin = 2.28933754695897 | erot = 2.29676268895054 | epot = -22.6176528573237 | etot = -18.0315526214142 +629000 ekin = 2.5355466362136 | erot = 1.92082543033528 | epot = -22.5693331526924 | etot = -18.1129610861435 +630000 ekin = 3.11700824717166 | erot = 2.51611049765935 | epot = -22.5144695759915 | etot = -16.8813508311605 +631000 ekin = 2.38844807455604 | erot = 3.31601650504458 | epot = -22.5190998334878 | etot = -16.8146352538871 +632000 ekin = 2.59939587493746 | erot = 2.51496212358955 | epot = -22.4711049664696 | etot = -17.3567469679426 +633000 ekin = 2.45338619933597 | erot = 1.89874016257143 | epot = -22.4394257686937 | etot = -18.0872994067863 +634000 ekin = 2.23819111967047 | erot = 1.98305652730466 | epot = -22.3433365860708 | etot = -18.1220889390957 +635000 ekin = 2.22438000857702 | erot = 1.95893208021227 | epot = -22.2877959440852 | etot = -18.1044838552959 +636000 ekin = 2.26938644192167 | erot = 2.77816773779856 | epot = -22.304696935737 | etot = -17.2571427560168 +637000 ekin = 1.97799147515645 | erot = 2.59610837639352 | epot = -22.3353238115758 | etot = -17.7612239600258 +638000 ekin = 2.54901279963355 | erot = 3.14232301833368 | epot = -22.3113570318407 | etot = -16.6200212138734 +639000 ekin = 2.38194254982011 | erot = 2.49468098011844 | epot = -22.2696251856514 | etot = -17.3930016557128 +640000 ekin = 2.07438054408915 | erot = 2.20336226777045 | epot = -22.1673693230788 | etot = -17.8896265112192 +641000 ekin = 2.49150296422893 | erot = 3.53882164550033 | epot = -22.047323387435 | etot = -16.0169987777057 +642000 ekin = 3.37964058409635 | erot = 2.18458831029801 | epot = -21.9324522713976 | etot = -16.3682233770032 +643000 ekin = 2.80862431007863 | erot = 2.40815089193716 | epot = -21.8726014240441 | etot = -16.6558262220283 +644000 ekin = 2.952235016065 | erot = 1.92776262379328 | epot = -21.826057423183 | etot = -16.9460597833247 +645000 ekin = 4.10488984334312 | erot = 1.89062109330214 | epot = -21.7981661301139 | etot = -15.8026551934687 +646000 ekin = 2.50234872105284 | erot = 2.00205075040523 | epot = -21.7221642434957 | etot = -17.2177647720377 +647000 ekin = 2.52267281239589 | erot = 2.19481558810105 | epot = -21.7438885460027 | etot = -17.0264001455058 +648000 ekin = 2.99344241657584 | erot = 2.11139263207284 | epot = -21.7373240000025 | etot = -16.6324889513538 +649000 ekin = 2.55027365085816 | erot = 3.20350991793738 | epot = -21.7192481424448 | etot = -15.9654645736493 +650000 ekin = 3.75163896052813 | erot = 2.44189212282279 | epot = -21.6756681314987 | etot = -15.4821370481478 +651000 ekin = 3.29740056237165 | erot = 2.36780448747275 | epot = -21.5372361691658 | etot = -15.8720311193214 +652000 ekin = 2.54645886055823 | erot = 2.99097829596978 | epot = -21.4549655298412 | etot = -15.9175283733132 +653000 ekin = 2.88682688109756 | erot = 2.53633970608342 | epot = -21.4696471597398 | etot = -16.0464805725588 +654000 ekin = 2.28614085804932 | erot = 2.12026601708473 | epot = -21.5642684321318 | etot = -17.1578615569978 +655000 ekin = 2.20709609517087 | erot = 2.10729950549551 | epot = -21.5349466292622 | etot = -17.2205510285959 +656000 ekin = 2.40310876229413 | erot = 2.09663823500903 | epot = -21.5631924595209 | etot = -17.0634454622178 +657000 ekin = 2.7886551346751 | erot = 2.19608839827219 | epot = -21.794507747247 | etot = -16.8097642142998 +658000 ekin = 3.1025713807162 | erot = 2.59154293692773 | epot = -21.96675599421 | etot = -16.2726416765661 +659000 ekin = 2.88891106020275 | erot = 3.47010878893494 | epot = -22.0542552611187 | etot = -15.695235411981 +660000 ekin = 2.90074521854052 | erot = 1.62850743298554 | epot = -22.1003034196589 | etot = -17.5710507681328 +661000 ekin = 3.26666543815737 | erot = 1.86223225384175 | epot = -22.202664217118 | etot = -17.0737665251189 +662000 ekin = 3.1558491019044 | erot = 2.16868634291728 | epot = -22.3049478747805 | etot = -16.9804124299588 +663000 ekin = 1.94349853674083 | erot = 2.45687952722591 | epot = -22.3908978754178 | etot = -17.990519811451 +664000 ekin = 1.45445820960401 | erot = 1.37641815749115 | epot = -22.5088813854798 | etot = -19.6780050183846 +665000 ekin = 1.57568561901953 | erot = 2.30379312359823 | epot = -22.5957949572927 | etot = -18.7163162146749 +666000 ekin = 2.46162449261636 | erot = 1.76978614573263 | epot = -22.7431602236664 | etot = -18.5117495853174 +667000 ekin = 2.82410423268351 | erot = 2.3383666365949 | epot = -22.9350563238978 | etot = -17.7725854546194 +668000 ekin = 2.73717686116191 | erot = 3.18779777915035 | epot = -23.0188768131827 | etot = -17.0939021728704 +669000 ekin = 3.41035672635339 | erot = 2.45479601777612 | epot = -23.0718232403886 | etot = -17.2066704962591 +670000 ekin = 2.54649164859505 | erot = 1.99520979169172 | epot = -23.0246775830826 | etot = -18.4829761427959 +671000 ekin = 2.3802025684166 | erot = 3.00742736998541 | epot = -23.0023479116088 | etot = -17.6147179732068 +672000 ekin = 3.0126952152146 | erot = 2.55297219144565 | epot = -22.9947723733502 | etot = -17.4291049666899 +673000 ekin = 3.39486270740071 | erot = 2.3808700262033 | epot = -22.9033457919095 | etot = -17.1276130583054 +674000 ekin = 3.13698489626099 | erot = 2.10609113054063 | epot = -22.8089270617647 | etot = -17.5658510349631 +675000 ekin = 2.32294130821675 | erot = 1.5285851482073 | epot = -22.6840603385672 | etot = -18.8325338821432 +676000 ekin = 2.43564726401376 | erot = 2.26860623636408 | epot = -22.6133446272028 | etot = -17.909091126825 +677000 ekin = 2.75162757613842 | erot = 1.94219014743457 | epot = -22.7039380847023 | etot = -18.0101203611293 +678000 ekin = 2.86321973687601 | erot = 1.66387788364136 | epot = -22.7223510604726 | etot = -18.1952534399553 +679000 ekin = 2.35079208772869 | erot = 2.70386328048641 | epot = -22.7977445343495 | etot = -17.7430891661344 +680000 ekin = 2.48449675729004 | erot = 2.90645575582477 | epot = -22.8559375688936 | etot = -17.4649850557788 +681000 ekin = 1.91581136662333 | erot = 2.58179603882022 | epot = -22.7891325966099 | etot = -18.2915251911664 +682000 ekin = 2.10466427353705 | erot = 2.69470735868807 | epot = -22.6959043279182 | etot = -17.896532695693 +683000 ekin = 2.34504535409021 | erot = 2.11592035700791 | epot = -22.5718670441909 | etot = -18.1109013330928 +684000 ekin = 2.87198876498958 | erot = 2.65732173958706 | epot = -22.4986977268025 | etot = -16.9693872222258 +685000 ekin = 3.03375238110975 | erot = 2.18190577381518 | epot = -22.4634189289575 | etot = -17.2477607740326 +686000 ekin = 2.46248931777656 | erot = 2.43025710170918 | epot = -22.4079029677658 | etot = -17.5151565482801 +687000 ekin = 2.74662486817896 | erot = 1.79609152562411 | epot = -22.3360381567114 | etot = -17.7933217629083 +688000 ekin = 1.81703718003042 | erot = 2.06511603415635 | epot = -22.3083758541198 | etot = -18.426222639933 +689000 ekin = 2.84202633430564 | erot = 1.92033962884777 | epot = -22.3752571185822 | etot = -17.6128911554288 +690000 ekin = 2.07525448405017 | erot = 2.46342632176817 | epot = -22.4633535431152 | etot = -17.9246727372969 +691000 ekin = 2.12558517800138 | erot = 2.52961097164 | epot = -22.483426266766 | etot = -17.8282301171246 +692000 ekin = 2.86720433292881 | erot = 2.65102150657025 | epot = -22.4003374064863 | etot = -16.8821115669873 +693000 ekin = 2.30143055084864 | erot = 2.52290946383361 | epot = -22.2859681228792 | etot = -17.4616281081969 +694000 ekin = 2.88400701080875 | erot = 2.34320802755437 | epot = -22.206318584282 | etot = -16.9791035459189 +695000 ekin = 2.93184722112895 | erot = 2.22933507376834 | epot = -22.2348177906806 | etot = -17.0736354957833 +696000 ekin = 2.63173546326796 | erot = 2.34275369570833 | epot = -22.274597219839 | etot = -17.3001080608627 +697000 ekin = 1.87084079501972 | erot = 1.78050094908734 | epot = -22.2730387150935 | etot = -18.6216969709865 +698000 ekin = 2.19791428580687 | erot = 2.82883581756349 | epot = -22.2819378523405 | etot = -17.2551877489701 +699000 ekin = 2.34279295545267 | erot = 2.07514436344563 | epot = -22.2061425261575 | etot = -17.7882052072592 +700000 ekin = 2.576803119019 | erot = 2.32167543064962 | epot = -22.1658685747825 | etot = -17.2673900251139 +701000 ekin = 2.9943865807539 | erot = 1.89982533986206 | epot = -22.2191193266439 | etot = -17.324907406028 +702000 ekin = 2.68548464757459 | erot = 2.65050744453208 | epot = -22.2547415922757 | etot = -16.918749500169 +703000 ekin = 2.01996957402024 | erot = 2.04032822241737 | epot = -22.3253693056515 | etot = -18.2650715092139 +704000 ekin = 1.58871069317829 | erot = 1.64014270467762 | epot = -22.3617232281452 | etot = -19.1328698302893 +705000 ekin = 2.3089415754982 | erot = 1.90252913035993 | epot = -22.4307958564623 | etot = -18.2193251506042 +706000 ekin = 2.61729186445574 | erot = 3.21879868039103 | epot = -22.5603358780911 | etot = -16.7242453332443 +707000 ekin = 2.60797107906866 | erot = 2.31455039977396 | epot = -22.7102471053997 | etot = -17.7877256265571 +708000 ekin = 1.81633850341999 | erot = 2.3482257566942 | epot = -22.841408787855 | etot = -18.6768445277408 +709000 ekin = 1.83541322105378 | erot = 2.51792380003796 | epot = -23.0137235815795 | etot = -18.6603865604878 +710000 ekin = 2.2142058326246 | erot = 1.92378721690473 | epot = -23.1433453130909 | etot = -19.0053522635615 +711000 ekin = 2.06744054454467 | erot = 2.3981170935319 | epot = -23.1532717948855 | etot = -18.687714156809 +712000 ekin = 2.1727947270635 | erot = 1.75362175342097 | epot = -23.0479262273955 | etot = -19.121509746911 +713000 ekin = 2.87118830138474 | erot = 1.54943993787555 | epot = -22.8430575230906 | etot = -18.4224292838303 +714000 ekin = 2.0107946674397 | erot = 1.87510988392751 | epot = -22.9212969433221 | etot = -19.0353923919549 +715000 ekin = 2.4992182958927 | erot = 1.91934008289236 | epot = -22.9679126658062 | etot = -18.5493542870211 +716000 ekin = 2.94666510633353 | erot = 2.18714442405523 | epot = -23.033997097429 | etot = -17.9001875670402 +717000 ekin = 3.07404079722085 | erot = 2.46628262765133 | epot = -23.1869721551174 | etot = -17.6466487302452 +718000 ekin = 3.47060078371109 | erot = 2.28206620506093 | epot = -23.2524492340768 | etot = -17.4997822453048 +719000 ekin = 4.08343792096552 | erot = 3.10429377075217 | epot = -23.2448292181926 | etot = -16.0570975264749 +720000 ekin = 2.52774819763971 | erot = 1.92867508904585 | epot = -23.1435084559682 | etot = -18.6870851692826 +721000 ekin = 2.58294244811584 | erot = 2.0383053178033 | epot = -23.0601633758883 | etot = -18.4389156099691 +722000 ekin = 1.9445888545086 | erot = 2.32008660802523 | epot = -22.9811929404572 | etot = -18.7165174779234 +723000 ekin = 2.41998340576259 | erot = 2.12369728979369 | epot = -23.0570939793876 | etot = -18.5134132838314 +724000 ekin = 1.90406371300861 | erot = 1.97533505769876 | epot = -23.1267629042383 | etot = -19.247364133531 +725000 ekin = 2.14287056473422 | erot = 2.79289687450022 | epot = -23.1695632046138 | etot = -18.2337957653794 +726000 ekin = 2.26423317099721 | erot = 2.55343019202652 | epot = -23.2432909083709 | etot = -18.4256275453472 +727000 ekin = 1.69816397656716 | erot = 2.64011919415556 | epot = -23.298837689321 | etot = -18.9605545185982 +728000 ekin = 2.23000862561934 | erot = 3.58521470578671 | epot = -23.3528245832467 | etot = -17.5376012518407 +729000 ekin = 2.70076566380343 | erot = 1.73367306410751 | epot = -23.3971276122796 | etot = -18.9626888843686 +730000 ekin = 2.54818673802759 | erot = 2.77394958410256 | epot = -23.3988686964744 | etot = -18.0767323743443 +731000 ekin = 2.69782550956093 | erot = 2.04855826523075 | epot = -23.4310969813891 | etot = -18.6847132065974 +732000 ekin = 2.79613002753752 | erot = 1.87867430486715 | epot = -23.4885161441653 | etot = -18.8137118117607 +733000 ekin = 2.20346728125046 | erot = 2.64365594749975 | epot = -23.5261309431819 | etot = -18.6790077144317 +734000 ekin = 1.69780111261443 | erot = 2.30917909560787 | epot = -23.5188046470475 | etot = -19.5118244388252 +735000 ekin = 2.18402736165936 | erot = 2.72051620230871 | epot = -23.4712689506938 | etot = -18.5667253867257 +736000 ekin = 2.26138696009404 | erot = 1.17083930058803 | epot = -23.4348107178754 | etot = -20.0025844571934 +737000 ekin = 2.22219419044796 | erot = 3.14114682990362 | epot = -23.3869288757725 | etot = -18.0235878554209 +738000 ekin = 1.75464981631084 | erot = 2.28485941478058 | epot = -23.2709893028052 | etot = -19.2314800717138 +739000 ekin = 1.41806378584362 | erot = 2.16714034112821 | epot = -23.2213775300889 | etot = -19.636173403117 +740000 ekin = 1.90901017596351 | erot = 2.27102763422491 | epot = -23.1829198366046 | etot = -19.0028820264162 +741000 ekin = 1.9930994487751 | erot = 2.73523269523399 | epot = -23.1169670577824 | etot = -18.3886349137733 +742000 ekin = 1.99876411117685 | erot = 1.89882876917754 | epot = -23.0300825800851 | etot = -19.1324896997307 +743000 ekin = 1.96472814667687 | erot = 2.79504722629174 | epot = -22.8990488521609 | etot = -18.1392734791923 +744000 ekin = 2.02442646092311 | erot = 2.35044838626024 | epot = -22.8186526150799 | etot = -18.4437777678966 +745000 ekin = 1.65344231988822 | erot = 1.87919095141018 | epot = -22.7624827109091 | etot = -19.2298494396107 +746000 ekin = 2.1034668185472 | erot = 2.03078530569663 | epot = -22.743454277698 | etot = -18.6092021534542 +747000 ekin = 3.06690414848489 | erot = 1.6754029786949 | epot = -22.7625979159322 | etot = -18.0202907887524 +748000 ekin = 3.06965414483401 | erot = 1.86014593098643 | epot = -22.8118567150739 | etot = -17.8820566392535 +749000 ekin = 2.53718696167217 | erot = 2.02710579059033 | epot = -22.8431046011969 | etot = -18.2788118489344 +750000 ekin = 2.75657354808099 | erot = 2.34953156046291 | epot = -22.9548205390759 | etot = -17.848715430532 +751000 ekin = 2.52290020835147 | erot = 2.34873763599977 | epot = -23.0238691402084 | etot = -18.1522312958572 +752000 ekin = 2.47222247869325 | erot = 1.68679846444683 | epot = -22.9958559112491 | etot = -18.8368349681091 +753000 ekin = 2.48263277172423 | erot = 1.54669382815742 | epot = -23.0858212396418 | etot = -19.0564946397602 +754000 ekin = 2.54806257410878 | erot = 2.26636466676163 | epot = -23.1896472696842 | etot = -18.3752200288138 +755000 ekin = 1.53168409517921 | erot = 2.22665478278013 | epot = -23.2059118234918 | etot = -19.4475729455324 +756000 ekin = 2.10751715527953 | erot = 2.40525774326678 | epot = -23.114150245375 | etot = -18.6013753468287 +757000 ekin = 2.93395895491028 | erot = 2.05821177584909 | epot = -23.0783355599275 | etot = -18.0861648291682 +758000 ekin = 2.38307945406232 | erot = 2.50598165375058 | epot = -22.9691152621287 | etot = -18.0800541543158 +759000 ekin = 2.60292884338835 | erot = 2.36916677072548 | epot = -22.7987274767845 | etot = -17.8266318626707 +760000 ekin = 3.2284318196987 | erot = 2.73822716520638 | epot = -22.6756147646272 | etot = -16.7089557797221 +761000 ekin = 3.41868727786494 | erot = 1.68975765213408 | epot = -22.5638952547581 | etot = -17.4554503247591 +762000 ekin = 3.43033946346107 | erot = 2.5283975140253 | epot = -22.3549032489322 | etot = -16.3961662714458 +763000 ekin = 2.65773094814485 | erot = 1.83975133975562 | epot = -22.234833339183 | etot = -17.7373510512825 +764000 ekin = 2.3815484472129 | erot = 2.70684992442147 | epot = -22.0890752688231 | etot = -17.0006768971887 +765000 ekin = 2.23212803588897 | erot = 1.94868597739427 | epot = -21.9918715237933 | etot = -17.81105751051 +766000 ekin = 2.49097891886066 | erot = 1.96764603993156 | epot = -21.8443436680801 | etot = -17.3857187092879 +767000 ekin = 2.3457921497675 | erot = 2.64636009163513 | epot = -21.7634962034012 | etot = -16.7713439619986 +768000 ekin = 1.87671147825106 | erot = 2.05549869178485 | epot = -21.7324638416528 | etot = -17.8002536716169 +769000 ekin = 3.05058687860239 | erot = 2.66104171022372 | epot = -21.66792195987 | etot = -15.9562933710439 +770000 ekin = 2.44115683640633 | erot = 1.97554932479751 | epot = -21.6448820664751 | etot = -17.2281759052712 +771000 ekin = 2.23687464004429 | erot = 2.55040970708789 | epot = -21.5811924169692 | etot = -16.793908069837 +772000 ekin = 2.76529680592008 | erot = 1.97873499811185 | epot = -21.6543448952384 | etot = -16.9103130912064 +773000 ekin = 2.14632888240094 | erot = 2.41330587525514 | epot = -21.7728828090228 | etot = -17.2132480513667 +774000 ekin = 2.19848545803079 | erot = 1.9765131024719 | epot = -21.8398858604883 | etot = -17.6648872999856 +775000 ekin = 2.52300137989083 | erot = 2.80935365273515 | epot = -22.0219985274259 | etot = -16.6896434947999 +776000 ekin = 3.15842485269274 | erot = 2.47066157093645 | epot = -22.183029096161 | etot = -16.5539426725319 +777000 ekin = 1.91784338934576 | erot = 1.76045300517081 | epot = -22.2259652888115 | etot = -18.547668894295 +778000 ekin = 2.93738066043324 | erot = 2.29457842490289 | epot = -22.2339481852394 | etot = -17.0019890999032 +779000 ekin = 3.09847206114319 | erot = 2.0455771700605 | epot = -22.240438366259 | etot = -17.0963891350553 +780000 ekin = 2.86127568397807 | erot = 3.12055135138658 | epot = -22.1865692766137 | etot = -16.204742241249 +781000 ekin = 2.36069914420785 | erot = 3.53186431088487 | epot = -22.1210563364352 | etot = -16.2284928813425 +782000 ekin = 2.31592690319261 | erot = 2.85730598644035 | epot = -22.0302855151548 | etot = -16.8570526255218 +783000 ekin = 1.86647729944746 | erot = 3.03450246093099 | epot = -21.886014367949 | etot = -16.9850346075705 +784000 ekin = 2.04055627573201 | erot = 2.26047908607293 | epot = -21.7534271639393 | etot = -17.4523918021343 +785000 ekin = 2.02248469828703 | erot = 2.13950421850547 | epot = -21.6318967501918 | etot = -17.4699078333993 +786000 ekin = 2.34211746551602 | erot = 2.34838133643265 | epot = -21.5890308210084 | etot = -16.8985320190598 +787000 ekin = 2.74971447554938 | erot = 2.24123553296042 | epot = -21.5192132515563 | etot = -16.5282632430465 +788000 ekin = 2.14142056672039 | erot = 2.27008574684965 | epot = -21.4982362621714 | etot = -17.0867299486013 +789000 ekin = 1.98580913341303 | erot = 2.00702444041791 | epot = -21.5235331659838 | etot = -17.5306995921529 +790000 ekin = 1.68578263083924 | erot = 1.43485602862151 | epot = -21.6440081593601 | etot = -18.5233694998993 +791000 ekin = 2.13583938840528 | erot = 2.5373009545894 | epot = -21.7916440698418 | etot = -17.1185037268471 +792000 ekin = 1.71937483898028 | erot = 2.19563804216011 | epot = -21.8794946709408 | etot = -17.9644817898004 +793000 ekin = 3.15868943755338 | erot = 1.94575875708421 | epot = -22.0398145404617 | etot = -16.9353663458242 +794000 ekin = 2.45478602538954 | erot = 3.00825554959563 | epot = -22.0843165283013 | etot = -16.6212749533161 +795000 ekin = 2.87760320917193 | erot = 3.06920266633565 | epot = -22.1595628991904 | etot = -16.2127570236829 +796000 ekin = 2.29816690595058 | erot = 1.61510864654315 | epot = -22.1869705548184 | etot = -18.2736950023247 +797000 ekin = 2.1901525606721 | erot = 3.65734446008353 | epot = -22.1432608090644 | etot = -16.2957637883088 +798000 ekin = 2.12018787925578 | erot = 2.92822258455555 | epot = -22.1311312789224 | etot = -17.0827208151111 +799000 ekin = 2.49416140154829 | erot = 2.73328283280216 | epot = -22.0825726051882 | etot = -16.8551283708378 +800000 ekin = 2.18932007838552 | erot = 2.97640731559393 | epot = -21.979362152191 | etot = -16.8136347582115 +801000 ekin = 2.58827112124838 | erot = 2.7440442483726 | epot = -21.9108490336924 | etot = -16.5785336640714 +802000 ekin = 3.07870342348167 | erot = 2.87961505564287 | epot = -21.822560433681 | etot = -15.8642419545565 +803000 ekin = 2.2398624368064 | erot = 2.50525058807596 | epot = -21.72759408181 | etot = -16.9824810569277 +804000 ekin = 2.91885860068426 | erot = 1.57889040451428 | epot = -21.6896376725624 | etot = -17.1918886673638 +805000 ekin = 2.68277363980193 | erot = 3.05527868915738 | epot = -21.6710764398127 | etot = -15.9330241108534 +806000 ekin = 2.77769607049014 | erot = 2.1888727690908 | epot = -21.6314833902337 | etot = -16.6649145506527 +807000 ekin = 2.12673239079668 | erot = 2.86003407600806 | epot = -21.7295924017744 | etot = -16.7428259349697 +808000 ekin = 1.89599614774678 | erot = 2.29237053227662 | epot = -21.7511361510417 | etot = -17.5627694710183 +809000 ekin = 1.96405066221971 | erot = 1.92110393348368 | epot = -21.7075506883706 | etot = -17.8223960926672 +810000 ekin = 2.01518137594275 | erot = 2.60119247286596 | epot = -21.6788385874729 | etot = -17.0624647386642 +811000 ekin = 2.31084800889289 | erot = 1.75270367309064 | epot = -21.6837819033719 | etot = -17.6202302213883 +812000 ekin = 2.5770103100209 | erot = 2.34932304073588 | epot = -21.7246716033188 | etot = -16.798338252562 +813000 ekin = 2.87706904926076 | erot = 2.35686610624154 | epot = -21.8375922236049 | etot = -16.6036570681026 +814000 ekin = 2.89908405023866 | erot = 2.31423299883226 | epot = -21.8379261473901 | etot = -16.6246090983192 +815000 ekin = 2.54050064212256 | erot = 2.82732568868829 | epot = -21.6068952707049 | etot = -16.2390689398941 +816000 ekin = 2.17040404256387 | erot = 2.53711088209172 | epot = -21.5560322071983 | etot = -16.8485172825427 +817000 ekin = 1.7842696071831 | erot = 2.67810959410576 | epot = -21.8738878035325 | etot = -17.4115086022437 +818000 ekin = 2.29659398017838 | erot = 2.63718862373664 | epot = -22.164277271391 | etot = -17.230494667476 +819000 ekin = 2.15801167884062 | erot = 2.62095572928877 | epot = -22.1816109590116 | etot = -17.4026435508822 +820000 ekin = 1.94384548213955 | erot = 2.28597987799275 | epot = -22.0986187375022 | etot = -17.8687933773699 +821000 ekin = 2.10513194007576 | erot = 2.38698175569219 | epot = -22.1146754444785 | etot = -17.6225617487105 +822000 ekin = 2.24819716786441 | erot = 2.15258805680875 | epot = -22.0539472940486 | etot = -17.6531620693754 +823000 ekin = 2.26584952085583 | erot = 2.60619852526611 | epot = -22.0924201800579 | etot = -17.220372133936 +824000 ekin = 1.65187935478514 | erot = 1.48703119037228 | epot = -22.1682955997986 | etot = -19.0293850546412 +825000 ekin = 1.60213094818648 | erot = 1.98592524368393 | epot = -22.1687104063708 | etot = -18.5806542145004 +826000 ekin = 1.97430720107255 | erot = 2.19175014677159 | epot = -22.1061881978655 | etot = -17.9401308500213 +827000 ekin = 2.1793755983405 | erot = 2.44975419075935 | epot = -21.9704586607304 | etot = -17.3413288716305 +828000 ekin = 1.90399088418588 | erot = 2.72532994798816 | epot = -21.9585923270583 | etot = -17.3292714948842 +829000 ekin = 2.06478103068884 | erot = 2.9658303540259 | epot = -21.9849402038682 | etot = -16.9543288191534 +830000 ekin = 1.98920675238979 | erot = 2.15331250444996 | epot = -22.0339146439702 | etot = -17.8913953871305 +831000 ekin = 2.33567462674689 | erot = 2.36888807413497 | epot = -22.1271573756461 | etot = -17.4225946747643 +832000 ekin = 2.0119470999192 | erot = 1.94769143293625 | epot = -22.2038482709588 | etot = -18.2442097381034 +833000 ekin = 2.26025933495881 | erot = 2.16012558191462 | epot = -22.2882501045414 | etot = -17.867865187668 +834000 ekin = 2.11529426445865 | erot = 1.52405523315358 | epot = -22.3075608649826 | etot = -18.6682113673703 +835000 ekin = 2.8992075090551 | erot = 2.73801081751029 | epot = -22.3942491248321 | etot = -16.7570307982667 +836000 ekin = 3.33069528982658 | erot = 2.4277126780786 | epot = -22.4321737300744 | etot = -16.6737657621692 +837000 ekin = 2.74831774333782 | erot = 2.31991750378628 | epot = -22.4290234552872 | etot = -17.3607882081631 +838000 ekin = 3.13714871682188 | erot = 3.21601751721777 | epot = -22.4642383906451 | etot = -16.1110721566054 +839000 ekin = 2.73358272751807 | erot = 2.60144488190506 | epot = -22.4062682687368 | etot = -17.0712406593137 +840000 ekin = 2.96121930874637 | erot = 1.42725942278118 | epot = -22.3293755621294 | etot = -17.9408968306018 +841000 ekin = 2.95134811170866 | erot = 2.67666861874608 | epot = -22.2936348151224 | etot = -16.6656180846677 +842000 ekin = 2.15783928636401 | erot = 2.30287195796693 | epot = -22.2978011147172 | etot = -17.8370898703863 +843000 ekin = 2.84565152669617 | erot = 2.0510801477514 | epot = -22.3162908719779 | etot = -17.4195591975303 +844000 ekin = 2.99645803669157 | erot = 1.50433298006521 | epot = -22.3768320579304 | etot = -17.8760410411736 +845000 ekin = 3.20248025697125 | erot = 2.27246140825564 | epot = -22.3985708422076 | etot = -16.9236291769807 +846000 ekin = 3.35773945734322 | erot = 2.54074745551552 | epot = -22.4144833015876 | etot = -16.5159963887289 +847000 ekin = 2.17779203733109 | erot = 2.73817581188461 | epot = -22.3524825149514 | etot = -17.4365146657357 +848000 ekin = 2.51627348417144 | erot = 2.81170686694717 | epot = -22.2066307862469 | etot = -16.8786504351283 +849000 ekin = 1.99679455190557 | erot = 2.56855846773092 | epot = -22.0763062134929 | etot = -17.5109531938564 +850000 ekin = 2.05799123916876 | erot = 1.80888056240785 | epot = -22.0665032506706 | etot = -18.1996314490939 +851000 ekin = 2.0888979376792 | erot = 1.86172181790289 | epot = -22.0629711763889 | etot = -18.1123514208068 +852000 ekin = 1.68990805178902 | erot = 1.42763535981882 | epot = -22.002100112701 | etot = -18.8845567010931 +853000 ekin = 1.99310886654811 | erot = 3.05226969048292 | epot = -22.0306903552278 | etot = -16.9853117981968 +854000 ekin = 2.98378700534986 | erot = 2.2310274524054 | epot = -22.1115820238811 | etot = -16.8967675661258 +855000 ekin = 2.17087415585277 | erot = 2.8378147226879 | epot = -22.1115106395971 | etot = -17.1028217610564 +856000 ekin = 2.42228475387308 | erot = 1.53328604594478 | epot = -22.0841888628209 | etot = -18.128618063003 +857000 ekin = 2.50431566526894 | erot = 2.80498769176516 | epot = -21.9881235267534 | etot = -16.6788201697193 +858000 ekin = 2.17333686672378 | erot = 2.8259111550717 | epot = -21.9093201368614 | etot = -16.9100721150659 +859000 ekin = 2.29930070497243 | erot = 2.32417368939061 | epot = -21.8849849636104 | etot = -17.2615105692473 +860000 ekin = 1.99153024057672 | erot = 1.94674638600151 | epot = -21.8998709373217 | etot = -17.9615943107434 +861000 ekin = 2.69177523559624 | erot = 2.23997750036373 | epot = -21.8915522194994 | etot = -16.9597994835394 +862000 ekin = 2.86117050047984 | erot = 2.41530060322761 | epot = -21.876687883023 | etot = -16.6002167793156 +863000 ekin = 2.59841547044276 | erot = 3.3501705008543 | epot = -21.8162649771437 | etot = -15.8676790058467 +864000 ekin = 2.92496272611018 | erot = 2.30350236144453 | epot = -21.7820358973268 | etot = -16.5535708097721 +865000 ekin = 1.94718216128952 | erot = 2.16572180916633 | epot = -21.7000823492195 | etot = -17.5871783787636 +866000 ekin = 1.99006127871689 | erot = 1.65011901234952 | epot = -21.6190182409268 | etot = -17.9788379498604 +867000 ekin = 1.76250718110787 | erot = 3.37958608370307 | epot = -21.5401486584561 | etot = -16.3980553936452 +868000 ekin = 1.845623450314 | erot = 2.78812196028616 | epot = -21.5771917352235 | etot = -16.9434463246234 +869000 ekin = 2.39300849969205 | erot = 2.38301618173176 | epot = -21.6710790825578 | etot = -16.895054401134 +870000 ekin = 1.91899243212541 | erot = 3.22222440717393 | epot = -21.6734733803871 | etot = -16.5322565410878 +871000 ekin = 3.10255827845531 | erot = 2.95454268850896 | epot = -21.5913249106744 | etot = -15.5342239437101 +872000 ekin = 2.94582883077842 | erot = 1.38261935263093 | epot = -21.4597055547833 | etot = -17.1312573713739 +873000 ekin = 2.72830997927423 | erot = 2.23223699637274 | epot = -21.3657566950046 | etot = -16.4052097193577 +874000 ekin = 2.41464704842015 | erot = 2.10351476791496 | epot = -21.2635161734954 | etot = -16.7453543571603 +875000 ekin = 2.99468455803482 | erot = 2.72761242382524 | epot = -21.2488881289381 | etot = -15.526591147078 +876000 ekin = 2.13382009818493 | erot = 2.23152059294678 | epot = -21.2388603913311 | etot = -16.8735197001994 +877000 ekin = 1.839391763993 | erot = 1.607279977226 | epot = -21.2015948102408 | etot = -17.7549230690218 +878000 ekin = 2.01267175782178 | erot = 2.73109796378376 | epot = -21.2125253160263 | etot = -16.4687555944208 +879000 ekin = 1.42911941081343 | erot = 2.17371661448622 | epot = -21.1345316334464 | etot = -17.5316956081468 +880000 ekin = 2.10605339224633 | erot = 2.5884751778913 | epot = -21.0787246891645 | etot = -16.3841961190269 +881000 ekin = 1.54924791070118 | erot = 2.0068513915418 | epot = -21.1356465207066 | etot = -17.5795472184637 +882000 ekin = 2.199643157135 | erot = 2.65509097106007 | epot = -21.2389026935677 | etot = -16.3841685653726 +883000 ekin = 2.20850404171077 | erot = 2.22833605977577 | epot = -21.3067394383395 | etot = -16.869899336853 +884000 ekin = 2.76978562647275 | erot = 2.10395845939756 | epot = -21.3429618615585 | etot = -16.4692177756882 +885000 ekin = 1.93339807672781 | erot = 1.77156241344967 | epot = -21.3858074096933 | etot = -17.6808469195158 +886000 ekin = 2.00408769971894 | erot = 3.10736267931439 | epot = -21.3935346347812 | etot = -16.2820842557479 +887000 ekin = 1.96987943750801 | erot = 2.82035886899744 | epot = -21.3967073105593 | etot = -16.6064690040538 +888000 ekin = 1.91464371566411 | erot = 2.33371232948867 | epot = -21.4767119016419 | etot = -17.2283558564891 +889000 ekin = 1.88227414130201 | erot = 2.45915914930408 | epot = -21.5790392436829 | etot = -17.2376059530768 +890000 ekin = 1.84515176532447 | erot = 2.24992378831499 | epot = -21.6747594004542 | etot = -17.5796838468148 +891000 ekin = 2.6016566869706 | erot = 2.34500453305753 | epot = -21.8016735536793 | etot = -16.8550123336512 +892000 ekin = 2.71287751886859 | erot = 2.69544224573131 | epot = -21.9063749565585 | etot = -16.4980551919586 +893000 ekin = 2.17862714611329 | erot = 2.98452123742221 | epot = -21.9155556335137 | etot = -16.7524072499782 +894000 ekin = 2.52079948361477 | erot = 2.46355933674925 | epot = -21.915110079455 | etot = -16.930751259091 +895000 ekin = 2.53566097944338 | erot = 2.4513045444294 | epot = -21.947786087834 | etot = -16.9608205639612 +896000 ekin = 1.84455393639213 | erot = 2.77499090684945 | epot = -21.9167554809878 | etot = -17.2972106377463 +897000 ekin = 2.38519326880694 | erot = 2.019802873173 | epot = -21.8644918203993 | etot = -17.4594956784193 +898000 ekin = 2.14354914407572 | erot = 1.89196669459414 | epot = -21.7953104274974 | etot = -17.7597945888276 +899000 ekin = 2.65485657727374 | erot = 2.3237456003819 | epot = -21.6964754705568 | etot = -16.7178732929012 +900000 ekin = 2.1437154528087 | erot = 2.28119066740275 | epot = -21.6934954112434 | etot = -17.2685892910319 +901000 ekin = 1.93965814946881 | erot = 1.81495571440908 | epot = -21.7369092433376 | etot = -17.9822953794597 +902000 ekin = 2.60993957981555 | erot = 2.50321386623391 | epot = -21.6842517568354 | etot = -16.571098310786 +903000 ekin = 1.87484955546757 | erot = 2.17008893987962 | epot = -21.6383913984978 | etot = -17.5934529031506 +904000 ekin = 1.87454064845764 | erot = 2.32484081519398 | epot = -21.5866637125315 | etot = -17.3872822488799 +905000 ekin = 2.31407473814844 | erot = 2.15094868542391 | epot = -21.5154415841816 | etot = -17.0504181606093 +906000 ekin = 2.49583383758853 | erot = 2.25091096848461 | epot = -21.5170853902294 | etot = -16.7703405841563 +907000 ekin = 4.19798796104344 | erot = 2.5030532322807 | epot = -21.5976736513859 | etot = -14.8966324580618 +908000 ekin = 3.26730891548756 | erot = 2.11222217905481 | epot = -21.7526644402476 | etot = -16.3731333457052 +909000 ekin = 2.64106561110374 | erot = 1.92197432194202 | epot = -21.8748043207924 | etot = -17.3117643877467 +910000 ekin = 2.61805562731904 | erot = 2.90737422678703 | epot = -21.9709470207745 | etot = -16.4455171666685 +911000 ekin = 2.62012718860141 | erot = 4.35318528241844 | epot = -22.0282478750366 | etot = -15.0549354040167 +912000 ekin = 3.07628909273118 | erot = 3.69371809788395 | epot = -22.0511180009901 | etot = -15.281110810375 +913000 ekin = 2.82956898268831 | erot = 2.17078429141201 | epot = -22.0149543706266 | etot = -17.0146010965263 +914000 ekin = 2.16386655780066 | erot = 1.22303673036133 | epot = -21.9243495493208 | etot = -18.5374462611589 +915000 ekin = 1.59447095066509 | erot = 2.95966391292002 | epot = -21.8264580452026 | etot = -17.2723231816175 +916000 ekin = 2.58365539107523 | erot = 3.75147270955029 | epot = -21.8922962938608 | etot = -15.5571681932352 +917000 ekin = 3.01643029206973 | erot = 2.88035639021004 | epot = -21.9150526568514 | etot = -16.0182659745717 +918000 ekin = 2.89929776900147 | erot = 2.64137394041291 | epot = -21.9078998623094 | etot = -16.367228152895 +919000 ekin = 3.20476671865012 | erot = 2.76036957969153 | epot = -21.8878055443404 | etot = -15.9226692459988 +920000 ekin = 2.28949350558683 | erot = 2.38558870046816 | epot = -21.8659406759967 | etot = -17.1908584699418 +921000 ekin = 2.39158312157105 | erot = 2.44959700788167 | epot = -21.8638974869225 | etot = -17.0227173574697 +922000 ekin = 2.30678787768012 | erot = 2.42145678067298 | epot = -21.8218369909645 | etot = -17.0935923326114 +923000 ekin = 2.49697778842282 | erot = 2.66565493744118 | epot = -21.8078634464733 | etot = -16.6452307206093 +924000 ekin = 1.55676047489501 | erot = 2.97115254541007 | epot = -21.7829722234117 | etot = -17.2550592031067 +925000 ekin = 1.86603413909288 | erot = 1.96274861601779 | epot = -21.7288604040749 | etot = -17.9000776489642 +926000 ekin = 1.36993364395821 | erot = 2.11749584641399 | epot = -21.7083442855147 | etot = -18.2209147951426 +927000 ekin = 2.55718977538496 | erot = 2.08109095048881 | epot = -21.7242353526192 | etot = -17.0859546267455 +928000 ekin = 2.0974272910786 | erot = 2.73922911267236 | epot = -21.7673808868819 | etot = -16.9307244831309 +929000 ekin = 1.85550591174834 | erot = 1.84990976935039 | epot = -21.8639426090857 | etot = -18.158526927987 +930000 ekin = 1.99594723517184 | erot = 2.09151231016387 | epot = -21.8461015073053 | etot = -17.7586419619696 +931000 ekin = 2.45331651079283 | erot = 1.86703658018613 | epot = -21.7382799817762 | etot = -17.4179268907972 +932000 ekin = 2.76909250526759 | erot = 2.34990175754269 | epot = -21.7639792890094 | etot = -16.6449850261991 +933000 ekin = 3.04747366335481 | erot = 2.52740756503515 | epot = -21.6783727845496 | etot = -16.1034915561597 +934000 ekin = 2.93463275640818 | erot = 2.48893095891026 | epot = -21.5784996926914 | etot = -16.1549359773729 +935000 ekin = 2.77799347567549 | erot = 2.1392935841225 | epot = -21.5334239467005 | etot = -16.6161368869025 +936000 ekin = 2.96529953690398 | erot = 2.07095365726714 | epot = -21.5249249864244 | etot = -16.4886717922533 +937000 ekin = 3.0485053770175 | erot = 2.32432162998051 | epot = -21.4386642161072 | etot = -16.0658372091092 +938000 ekin = 2.9926262850536 | erot = 2.35224559307843 | epot = -21.3457080466208 | etot = -16.0008361684887 +939000 ekin = 2.61238181353703 | erot = 2.26780356837292 | epot = -21.3079422537804 | etot = -16.4277568718705 +940000 ekin = 2.65930112044942 | erot = 2.75497479722395 | epot = -21.2170493356504 | etot = -15.802773417977 +941000 ekin = 2.27574261339217 | erot = 2.61419196501686 | epot = -21.1297657597673 | etot = -16.2398311813583 +942000 ekin = 1.89172011891055 | erot = 2.82029488513784 | epot = -21.0410099256114 | etot = -16.328994921563 +943000 ekin = 2.47643464476757 | erot = 2.34737109151876 | epot = -21.046668772798 | etot = -16.2228630365117 +944000 ekin = 2.13883995897326 | erot = 1.92577316206138 | epot = -21.0114219746514 | etot = -16.9468088536167 +945000 ekin = 2.57768697869113 | erot = 2.21470136124069 | epot = -21.0634624131725 | etot = -16.2710740732407 +946000 ekin = 2.36420709243625 | erot = 2.89647330776424 | epot = -21.088814693033 | etot = -15.8281342928325 +947000 ekin = 2.07104171538467 | erot = 1.86575631327232 | epot = -21.1004860950452 | etot = -17.1636880663882 +948000 ekin = 1.85532958802997 | erot = 1.36952834086551 | epot = -21.1364231315616 | etot = -17.9115652026661 +949000 ekin = 1.76206591178366 | erot = 2.31737328558629 | epot = -21.1463744779337 | etot = -17.0669352805638 +950000 ekin = 1.72021033353108 | erot = 2.24191394295309 | epot = -21.1376324866856 | etot = -17.1755082102014 +951000 ekin = 1.96140007830504 | erot = 2.32248863487758 | epot = -21.1955927656813 | etot = -16.9117040524987 +952000 ekin = 2.93256201500608 | erot = 2.74550490827503 | epot = -21.234781024541 | etot = -15.5567141012599 +953000 ekin = 2.95031285986317 | erot = 2.39822873263993 | epot = -21.252609183133 | etot = -15.9040675906299 +954000 ekin = 3.09579074538114 | erot = 1.98159252445734 | epot = -21.1641538136742 | etot = -16.0867705438357 +955000 ekin = 3.59360323486038 | erot = 2.06789679071821 | epot = -21.0522880782498 | etot = -15.3907880526712 +956000 ekin = 2.97416074498497 | erot = 3.66953591785751 | epot = -20.9097603766373 | etot = -14.2660637137948 +957000 ekin = 3.03140562067951 | erot = 2.66078083760708 | epot = -20.741905867784 | etot = -15.0497194094974 +958000 ekin = 2.68913434704072 | erot = 2.94057112873834 | epot = -20.5488384129041 | etot = -14.9191329371251 +959000 ekin = 1.93264217407773 | erot = 2.45198406257092 | epot = -20.468781161493 | etot = -16.0841549248444 +960000 ekin = 1.49632279167952 | erot = 3.13346348599987 | epot = -20.4844974178568 | etot = -15.8547111401774 +961000 ekin = 1.96353429663481 | erot = 2.07553358516994 | epot = -20.4805590123497 | etot = -16.441491130545 +962000 ekin = 2.02830196392007 | erot = 1.88908496389356 | epot = -20.5374211599971 | etot = -16.6200342321835 +963000 ekin = 1.80829526034561 | erot = 2.46258345726267 | epot = -20.5841835730967 | etot = -16.3133048554884 +964000 ekin = 2.79449124937198 | erot = 2.42527551362846 | epot = -20.623880544448 | etot = -15.4041137814476 +965000 ekin = 2.53493670506137 | erot = 2.27804362684503 | epot = -20.6549300812151 | etot = -15.8419497493087 +966000 ekin = 2.0920817650402 | erot = 2.27478990703181 | epot = -20.704473904241 | etot = -16.337602232169 +967000 ekin = 1.55562260797661 | erot = 3.55543363172458 | epot = -20.739375276301 | etot = -15.6283190365998 +968000 ekin = 1.93439891222236 | erot = 2.37295903815892 | epot = -20.7189229543385 | etot = -16.4115650039572 +969000 ekin = 2.16199728898303 | erot = 2.4601205252494 | epot = -20.6747113173023 | etot = -16.0525935030699 +970000 ekin = 1.84926216722517 | erot = 2.96951777569267 | epot = -20.6011599981509 | etot = -15.7823800552331 +971000 ekin = 1.93656411083027 | erot = 3.08724923997924 | epot = -20.5835250734812 | etot = -15.5597117226717 +972000 ekin = 1.90452783927713 | erot = 2.5823076678316 | epot = -20.5782905980209 | etot = -16.0914550909122 +973000 ekin = 2.1922712122506 | erot = 2.92686386394502 | epot = -20.5868173702649 | etot = -15.4676822940693 +974000 ekin = 2.53094641465528 | erot = 2.69271305556795 | epot = -20.5382547781502 | etot = -15.314595307927 +975000 ekin = 3.41187201669925 | erot = 2.32917219553093 | epot = -20.5109803919917 | etot = -14.7699361797616 +976000 ekin = 2.88156114272554 | erot = 3.10474521611246 | epot = -20.5158119249461 | etot = -14.5295055661081 +977000 ekin = 2.73962881168093 | erot = 2.50884169958543 | epot = -20.4964590297999 | etot = -15.2479885185336 +978000 ekin = 1.79682802545478 | erot = 2.06924041504343 | epot = -20.4730821934977 | etot = -16.6070137529995 +979000 ekin = 1.86521389998383 | erot = 2.22151626929011 | epot = -20.4069392895634 | etot = -16.3202091202894 +980000 ekin = 1.92383169177414 | erot = 1.56425965548877 | epot = -20.3533353734708 | etot = -16.8652440262079 +981000 ekin = 1.55110199282939 | erot = 2.05381225133935 | epot = -20.3970890782076 | etot = -16.7921748340389 +982000 ekin = 1.85559395816058 | erot = 1.96991369841493 | epot = -20.499354149896 | etot = -16.6738464933205 +983000 ekin = 2.75061857015333 | erot = 1.7944840218308 | epot = -20.5241519929378 | etot = -15.9790494009537 +984000 ekin = 3.65069712553537 | erot = 2.64237329124733 | epot = -20.6374699142712 | etot = -14.3443994974885 +985000 ekin = 2.9563732193106 | erot = 2.18846412126773 | epot = -20.8122975273334 | etot = -15.6674601867551 +986000 ekin = 2.87072902054599 | erot = 2.18810434250119 | epot = -20.9390290724605 | etot = -15.8801957094134 +987000 ekin = 3.37463328642758 | erot = 2.5371366667467 | epot = -21.0098323012658 | etot = -15.0980623480916 +988000 ekin = 3.45107854450338 | erot = 3.23625536313169 | epot = -21.0554260480417 | etot = -14.3680921404067 +989000 ekin = 2.83591404363756 | erot = 2.20564156324817 | epot = -21.19499265416 | etot = -16.1534370472743 +990000 ekin = 2.79864389348437 | erot = 1.83178426663539 | epot = -21.1880268304373 | etot = -16.5575986703175 +991000 ekin = 3.14781925181036 | erot = 3.2078247180891 | epot = -21.1115234865128 | etot = -14.7558795166133 +992000 ekin = 3.30033725309946 | erot = 2.62749912694387 | epot = -21.0030296251662 | etot = -15.0751932451229 +993000 ekin = 3.07374297249949 | erot = 2.22697230616356 | epot = -20.9385586572609 | etot = -15.6378433785979 +994000 ekin = 3.21461776403449 | erot = 2.80599707993708 | epot = -20.8790524582442 | etot = -14.8584376142727 +995000 ekin = 3.25071478747345 | erot = 1.73415439498321 | epot = -20.8037804714002 | etot = -15.8189112889436 +996000 ekin = 3.07999632962569 | erot = 3.18107550500824 | epot = -20.7805295335828 | etot = -14.5194576989488 +997000 ekin = 2.97118118001025 | erot = 3.14046656474894 | epot = -20.7334885248756 | etot = -14.6218407801164 +998000 ekin = 3.09169861594907 | erot = 1.99060706981745 | epot = -20.6553134096535 | etot = -15.573007723887 +999000 ekin = 2.07498130576584 | erot = 2.75045972766921 | epot = -20.616091526295 | etot = -15.79065049286 +1000000 ekin = 2.07851119592057 | erot = 2.11869313853035 | epot = -20.4539417072875 | etot = -16.2567373728366 + 1000000 0.092378275 -1.3359709 0.057599499 -1.1484644 2.8477973e-05 +Loop time of 38.201 on 1 procs for 1000000 steps with 16 atoms + +Performance: 22617.237 tau/day, 26177.358 timesteps/s +98.6% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 27.344 | 27.344 | 27.344 | 0.0 | 71.58 +Bond | 0.88043 | 0.88043 | 0.88043 | 0.0 | 2.30 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.2073 | 0.2073 | 0.2073 | 0.0 | 0.54 +Output | 7e-06 | 7e-06 | 7e-06 | 0.0 | 0.00 +Modify | 9.4379 | 9.4379 | 9.4379 | 0.0 | 24.71 +Other | | 0.331 | | | 0.87 + +Nlocal: 16 ave 16 max 16 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 88 ave 88 max 88 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 88 +Ave neighs/atom = 5.5 +Ave special neighs/atom = 3.75 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:38 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.18Jun19.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.18Jun19.duplex2.g++.4 new file mode 100644 index 0000000000..3010570379 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA/duplex2/log.18Jun19.duplex2.g++.4 @@ -0,0 +1,1167 @@ +LAMMPS (18 Jun 2019) +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + 16 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 13 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000189 secs + read_data CPU = 0.003505 secs + +set atom * mass 3.1575 + 16 settings made for mass + +group all type 1 4 +16 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna/fene +bond_coeff * 2.0 0.25 0.7525 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk +pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna/stk seqav ${T} 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/stk seqav 0.1 1.3448 2.6568 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 + +# NVE ensemble +#fix 1 all nve/dot +fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 1.92828 + ghost atom cutoff = 1.92828 + binsize = 0.964142, bins = 42 42 42 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair oxdna/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.648 | 7.83 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.5402493 0.0070469125 -1.5332024 6.0760034e-06 +1000 ekin = 1.34565986428024 | erot = 2.31051421234078 | epot = -24.5061991591502 | etot = -20.8500250825292 +2000 ekin = 2.15911766687235 | erot = 2.16031365874706 | epot = -24.4723177103698 | etot = -20.1528863847504 +3000 ekin = 3.26561948796015 | erot = 2.75651822936605 | epot = -24.412573068346 | etot = -18.3904353510198 +4000 ekin = 1.92438809241066 | erot = 2.12016940074985 | epot = -24.3496233970111 | etot = -20.3050659038505 +5000 ekin = 1.35986357015476 | erot = 1.99413493074226 | epot = -24.2789445616949 | etot = -20.9249460607979 +6000 ekin = 2.19432475124593 | erot = 1.74281260409078 | epot = -24.2128064295788 | etot = -20.2756690742421 +7000 ekin = 2.65619274477635 | erot = 1.74094257048458 | epot = -24.1673462333493 | etot = -19.7702109180883 +8000 ekin = 2.51333548501169 | erot = 2.34649854571052 | epot = -24.0812769481836 | etot = -19.2214429174614 +9000 ekin = 2.24506493169711 | erot = 2.0652555461504 | epot = -23.9906736063989 | etot = -19.6803531285514 +10000 ekin = 2.36632635249862 | erot = 1.79592471761529 | epot = -23.9002627850602 | etot = -19.7380117149463 +11000 ekin = 2.03296432220126 | erot = 1.687070009478 | epot = -23.8527188138995 | etot = -20.1326844822202 +12000 ekin = 2.65352743446956 | erot = 2.50226345616878 | epot = -23.8480805937578 | etot = -18.6922897031194 +13000 ekin = 1.89067421214403 | erot = 2.35043092595414 | epot = -23.7714712440931 | etot = -19.5303661059949 +14000 ekin = 1.90680463918722 | erot = 2.127459870274 | epot = -23.7545354032947 | etot = -19.7202708938335 +15000 ekin = 2.40428667481004 | erot = 2.06172433796653 | epot = -23.6726347642127 | etot = -19.2066237514361 +16000 ekin = 2.7510166356243 | erot = 1.18896277635345 | epot = -23.5745121257654 | etot = -19.6345327137876 +17000 ekin = 2.44090826892662 | erot = 2.38166706806442 | epot = -23.5888433865641 | etot = -18.766268049573 +18000 ekin = 2.16977970545217 | erot = 2.46915729098831 | epot = -23.6023194416344 | etot = -18.9633824451939 +19000 ekin = 2.19378610033861 | erot = 2.45183819484608 | epot = -23.5449084745393 | etot = -18.8992841793546 +20000 ekin = 2.07734013817241 | erot = 1.81448496219961 | epot = -23.5782673056894 | etot = -19.6864422053173 +21000 ekin = 2.27781532351243 | erot = 2.76369118136087 | epot = -23.5986545956161 | etot = -18.5571480907428 +22000 ekin = 2.69375785791379 | erot = 1.86436952967315 | epot = -23.5521083325077 | etot = -18.9939809449208 +23000 ekin = 1.99952884103097 | erot = 2.28032953163858 | epot = -23.4448504933921 | etot = -19.1649921207226 +24000 ekin = 2.19993258930349 | erot = 2.97916455146846 | epot = -23.365299008021 | etot = -18.1862018672491 +25000 ekin = 2.28089469652686 | erot = 2.97627567077201 | epot = -23.2873526827526 | etot = -18.0301823154537 +26000 ekin = 1.99390998801618 | erot = 2.79250495479073 | epot = -23.1859723519608 | etot = -18.3995574091539 +27000 ekin = 2.00992865272585 | erot = 2.66533768693446 | epot = -23.0781687640813 | etot = -18.402902424421 +28000 ekin = 2.00322172723407 | erot = 2.36418499091004 | epot = -23.0032647032354 | etot = -18.6358579850913 +29000 ekin = 2.52361436071784 | erot = 2.06140753694879 | epot = -22.9685706338047 | etot = -18.383548736138 +30000 ekin = 1.94969919616482 | erot = 2.13601590002587 | epot = -22.8657664932105 | etot = -18.7800513970198 +31000 ekin = 1.81286761012387 | erot = 2.31717861791922 | epot = -22.8372197907213 | etot = -18.7071735626782 +32000 ekin = 1.88389491638451 | erot = 2.00512246825909 | epot = -22.9321024454487 | etot = -19.0430850608051 +33000 ekin = 1.78524470387102 | erot = 1.83154598239148 | epot = -22.9538943248059 | etot = -19.3371036385434 +34000 ekin = 2.28023843988047 | erot = 3.11357086039976 | epot = -23.0617618407572 | etot = -17.6679525404769 +35000 ekin = 2.88795920533174 | erot = 1.81662227096288 | epot = -23.1342233361349 | etot = -18.4296418598403 +36000 ekin = 2.40018487148211 | erot = 2.59182059399979 | epot = -23.2153198761915 | etot = -18.2233144107096 +37000 ekin = 2.22699211630433 | erot = 1.73889017332476 | epot = -23.2291614908027 | etot = -19.2632792011736 +38000 ekin = 2.13593461964592 | erot = 3.07590136326317 | epot = -23.1607724763685 | etot = -17.9489364934594 +39000 ekin = 2.08839393640823 | erot = 2.80471150509565 | epot = -23.1352878747759 | etot = -18.242182433272 +40000 ekin = 2.94982054413846 | erot = 2.19484102372242 | epot = -23.1842229043853 | etot = -18.0395613365244 +41000 ekin = 2.47855373480178 | erot = 3.46795094832273 | epot = -23.1698888629099 | etot = -17.2233841797854 +42000 ekin = 2.57225931171306 | erot = 3.11160980977123 | epot = -23.0914425999525 | etot = -17.4075734784682 +43000 ekin = 2.16695829201326 | erot = 2.67063324875933 | epot = -22.9841690345739 | etot = -18.1465774938013 +44000 ekin = 2.3251045436594 | erot = 3.31069456451417 | epot = -22.9099977707014 | etot = -17.2741986625278 +45000 ekin = 1.8593572517472 | erot = 3.48256913429863 | epot = -22.7853293556222 | etot = -17.4434029695763 +46000 ekin = 2.59906260222482 | erot = 2.2320785378511 | epot = -22.67184319375 | etot = -17.8407020536741 +47000 ekin = 1.9041935097682 | erot = 3.39352467596442 | epot = -22.5624536061979 | etot = -17.2647354204653 +48000 ekin = 2.46191536162938 | erot = 2.50024189038396 | epot = -22.5888330081063 | etot = -17.626675756093 +49000 ekin = 3.18008619674965 | erot = 2.18329398142911 | epot = -22.6110647388653 | etot = -17.2476845606865 +50000 ekin = 2.92380640638808 | erot = 1.5483538313346 | epot = -22.6682279672282 | etot = -18.1960677295055 +51000 ekin = 2.86729503225236 | erot = 2.67529217516738 | epot = -22.6748886664557 | etot = -17.132301459036 +52000 ekin = 2.30283827457731 | erot = 1.82645474029553 | epot = -22.6607030819086 | etot = -18.5314100670358 +53000 ekin = 3.18697616339313 | erot = 1.67211265049679 | epot = -22.7158951183044 | etot = -17.8568063044145 +54000 ekin = 2.63274995193146 | erot = 1.96664130685844 | epot = -22.7877787224364 | etot = -18.1883874636465 +55000 ekin = 3.18311630681888 | erot = 2.85127254864952 | epot = -22.8390589862477 | etot = -16.8046701307793 +56000 ekin = 2.55275960671527 | erot = 3.05720384772627 | epot = -22.8187750450683 | etot = -17.2088115906267 +57000 ekin = 2.43682051944963 | erot = 3.45782031837861 | epot = -22.7770565571277 | etot = -16.8824157192995 +58000 ekin = 1.93888380963701 | erot = 2.51321017005842 | epot = -22.7135987564736 | etot = -18.2615047767781 +59000 ekin = 2.5584899615086 | erot = 3.52166542523796 | epot = -22.6623202639297 | etot = -16.5821648771831 +60000 ekin = 2.80661395039301 | erot = 2.89055248290059 | epot = -22.5801959967487 | etot = -16.8830295634551 +61000 ekin = 2.68598657973729 | erot = 2.54741083070049 | epot = -22.4806361765055 | etot = -17.2472387660677 +62000 ekin = 2.74493324548126 | erot = 2.23648307303268 | epot = -22.4129547813458 | etot = -17.4315384628319 +63000 ekin = 2.65627195091608 | erot = 2.46107949280746 | epot = -22.3986334001314 | etot = -17.2812819564079 +64000 ekin = 2.12379240032878 | erot = 2.79203441675508 | epot = -22.3495990435982 | etot = -17.4337722265143 +65000 ekin = 1.86782238979936 | erot = 2.70277079938775 | epot = -22.3710220966341 | etot = -17.800428907447 +66000 ekin = 2.74983103317414 | erot = 1.93532287297328 | epot = -22.3642892005435 | etot = -17.6791352943961 +67000 ekin = 2.51092055125345 | erot = 2.46618624666164 | epot = -22.3997780561407 | etot = -17.4226712582257 +68000 ekin = 2.95469759114172 | erot = 1.97026833535316 | epot = -22.465077041847 | etot = -17.5401111153521 +69000 ekin = 2.60179538487173 | erot = 2.27022574694886 | epot = -22.4013876082186 | etot = -17.529366476398 +70000 ekin = 2.38624525335423 | erot = 2.82124637267728 | epot = -22.3329612644329 | etot = -17.1254696384013 +71000 ekin = 2.62641919853461 | erot = 2.89332429923839 | epot = -22.3324946257813 | etot = -16.8127511280083 +72000 ekin = 2.93199679301318 | erot = 2.83600213853038 | epot = -22.4418753486332 | etot = -16.6738764170897 +73000 ekin = 2.20521324648382 | erot = 3.0506384171445 | epot = -22.5078076718832 | etot = -17.2519560082549 +74000 ekin = 2.16594519672766 | erot = 2.82993872672918 | epot = -22.5187768617569 | etot = -17.5228929383001 +75000 ekin = 1.52753824412461 | erot = 1.91758574309003 | epot = -22.6434864113427 | etot = -19.198362424128 +76000 ekin = 1.89477517532868 | erot = 2.83145375092217 | epot = -22.7507099037207 | etot = -18.0244809774699 +77000 ekin = 2.84722966394523 | erot = 3.20523918524771 | epot = -22.8263123696514 | etot = -16.7738435204585 +78000 ekin = 2.44900478430451 | erot = 2.80964787966682 | epot = -22.8119237303111 | etot = -17.5532710663397 +79000 ekin = 2.16549328835506 | erot = 1.67531288307153 | epot = -22.8278994273521 | etot = -18.9870932559255 +80000 ekin = 2.38929173610466 | erot = 2.58355997375491 | epot = -22.7453472674483 | etot = -17.7724955575887 +81000 ekin = 2.74182188148999 | erot = 1.92580771183151 | epot = -22.6872721828913 | etot = -18.0196425895698 +82000 ekin = 1.90254633515813 | erot = 1.70958501101745 | epot = -22.5904815431895 | etot = -18.9783501970139 +83000 ekin = 1.63862423461032 | erot = 1.87668722448406 | epot = -22.5030898166236 | etot = -18.9877783575292 +84000 ekin = 1.65768128899531 | erot = 2.10186039233844 | epot = -22.4199436013011 | etot = -18.6604019199674 +85000 ekin = 2.40787065796921 | erot = 2.04965431830703 | epot = -22.3401854879212 | etot = -17.882660511645 +86000 ekin = 2.51073542405177 | erot = 1.79768841940749 | epot = -22.3948638623201 | etot = -18.0864400188608 +87000 ekin = 2.13729284484532 | erot = 1.97886338867606 | epot = -22.4457225556767 | etot = -18.3295663221553 +88000 ekin = 1.7511616822056 | erot = 2.36434608342924 | epot = -22.4232555875236 | etot = -18.3077478218887 +89000 ekin = 1.85498863251071 | erot = 3.29466014836527 | epot = -22.4615925106509 | etot = -17.3119437297749 +90000 ekin = 2.22730928223451 | erot = 2.36761183779185 | epot = -22.5498488806969 | etot = -17.9549277606706 +91000 ekin = 2.40026068010467 | erot = 3.1312454261103 | epot = -22.5445138059197 | etot = -17.0130076997047 +92000 ekin = 2.69184894487886 | erot = 3.01111638487596 | epot = -22.5488335054242 | etot = -16.8458681756693 +93000 ekin = 3.04452081584098 | erot = 3.0289315825034 | epot = -22.4857514998612 | etot = -16.4122991015169 +94000 ekin = 3.21054020599498 | erot = 1.87554208928457 | epot = -22.58235617796 | etot = -17.4962738826805 +95000 ekin = 3.49164555041805 | erot = 2.89107259754101 | epot = -22.651746211573 | etot = -16.2690280636139 +96000 ekin = 2.8961145983777 | erot = 2.38403691628048 | epot = -22.6376886129393 | etot = -17.3575370982811 +97000 ekin = 1.94001816357315 | erot = 2.09603205774619 | epot = -22.6212143095229 | etot = -18.5851640882036 +98000 ekin = 2.21812472183551 | erot = 3.66512951907029 | epot = -22.5400207863669 | etot = -16.6567665454611 +99000 ekin = 1.96304801418099 | erot = 2.78092002528644 | epot = -22.4500077741119 | etot = -17.7060397346444 +100000 ekin = 1.78146596589238 | erot = 2.66087063973067 | epot = -22.3806285021859 | etot = -17.9382918965629 +101000 ekin = 2.13576431486591 | erot = 2.39189697670582 | epot = -22.3671198416411 | etot = -17.8394585500694 +102000 ekin = 1.54265458925823 | erot = 2.31301627489861 | epot = -22.3596033820568 | etot = -18.5039325179 +103000 ekin = 1.6493299781162 | erot = 2.82700146777614 | epot = -22.4044472055819 | etot = -17.9281157596895 +104000 ekin = 1.88425130865015 | erot = 3.36695629589132 | epot = -22.4614117565727 | etot = -17.2102041520312 +105000 ekin = 2.0873628063424 | erot = 1.99902589912497 | epot = -22.4857870795246 | etot = -18.3993983740572 +106000 ekin = 2.85192200005481 | erot = 1.96124421177818 | epot = -22.4885148263279 | etot = -17.6753486144949 +107000 ekin = 2.27699301124082 | erot = 1.54572940373457 | epot = -22.4328687856414 | etot = -18.610146370666 +108000 ekin = 2.43341212242248 | erot = 1.7101452395327 | epot = -22.4750159709763 | etot = -18.3314586090212 +109000 ekin = 2.3240302459673 | erot = 2.92730273400661 | epot = -22.4544447404649 | etot = -17.203111760491 +110000 ekin = 2.75939007795593 | erot = 2.3726124845783 | epot = -22.4066316113363 | etot = -17.2746290488021 +111000 ekin = 2.30202775259985 | erot = 2.09098171366697 | epot = -22.340628179725 | etot = -17.9476187134581 +112000 ekin = 2.89672803093986 | erot = 1.84536318388285 | epot = -22.189229344937 | etot = -17.4471381301143 +113000 ekin = 2.802868120203 | erot = 1.68317583122193 | epot = -22.1739192926257 | etot = -17.6878753412008 +114000 ekin = 3.41134331362353 | erot = 2.66279011393036 | epot = -22.2993892060878 | etot = -16.2252557785339 +115000 ekin = 3.04096848543598 | erot = 1.72164164793761 | epot = -22.3101669297006 | etot = -17.547556796327 +116000 ekin = 3.18249263106367 | erot = 3.21872780579631 | epot = -22.3766120310369 | etot = -15.975391594177 +117000 ekin = 3.04033644338918 | erot = 2.4163277414929 | epot = -22.3406101341932 | etot = -16.8839459493111 +118000 ekin = 3.2297663279461 | erot = 1.46870208555873 | epot = -22.262910646297 | etot = -17.5644422327922 +119000 ekin = 2.35815331598994 | erot = 3.07464675916892 | epot = -22.21629705762 | etot = -16.7834969824611 +120000 ekin = 1.93901604028919 | erot = 2.21087803685818 | epot = -22.1596747789505 | etot = -18.0097807018031 +121000 ekin = 1.94791988346889 | erot = 3.06697908719322 | epot = -22.1473490758084 | etot = -17.1324501051462 +122000 ekin = 1.69642311218451 | erot = 1.71065948591522 | epot = -22.235021693017 | etot = -18.8279390949172 +123000 ekin = 1.74537927001903 | erot = 2.31042772730644 | epot = -22.3250546948603 | etot = -18.2692476975348 +124000 ekin = 2.74229806685692 | erot = 1.94346011848795 | epot = -22.3376426377462 | etot = -17.6518844524013 +125000 ekin = 2.77628031613761 | erot = 1.95737420539167 | epot = -22.3561899601979 | etot = -17.6225354386686 +126000 ekin = 2.05898577806786 | erot = 1.47493157618749 | epot = -22.3918669376121 | etot = -18.8579495833568 +127000 ekin = 1.88620727578863 | erot = 1.58698481884328 | epot = -22.3753405588623 | etot = -18.9021484642304 +128000 ekin = 1.65027256647601 | erot = 1.87589048163674 | epot = -22.3576574967822 | etot = -18.8314944486694 +129000 ekin = 2.51771860981078 | erot = 2.38745668871875 | epot = -22.3622404512641 | etot = -17.4570651527346 +130000 ekin = 1.60778116741171 | erot = 2.81983062254802 | epot = -22.3043401463426 | etot = -17.8767283563829 +131000 ekin = 2.27966529707091 | erot = 2.29465997580789 | epot = -22.1860056729234 | etot = -17.6116804000446 +132000 ekin = 2.94605151024306 | erot = 2.34727265039698 | epot = -22.1004107829512 | etot = -16.8070866223112 +133000 ekin = 2.00184520718143 | erot = 2.13597622566089 | epot = -22.0860804435183 | etot = -17.948259010676 +134000 ekin = 1.54536260297594 | erot = 2.86019181856985 | epot = -22.0324797134652 | etot = -17.6269252919194 +135000 ekin = 1.7899169229158 | erot = 2.40585579784188 | epot = -22.0564792277569 | etot = -17.8607065069992 +136000 ekin = 1.63315069688348 | erot = 2.13968964990471 | epot = -22.0645410751455 | etot = -18.2917007283573 +137000 ekin = 2.36475220491125 | erot = 1.93075105476848 | epot = -22.101884847306 | etot = -17.8063815876262 +138000 ekin = 2.9554682114977 | erot = 1.58329215843879 | epot = -22.158920719349 | etot = -17.6201603494125 +139000 ekin = 3.18559985564368 | erot = 2.24978247982886 | epot = -22.2766713145625 | etot = -16.84128897909 +140000 ekin = 2.25331500051846 | erot = 3.04264261269698 | epot = -22.4413209794807 | etot = -17.1453633662653 +141000 ekin = 1.8939664036255 | erot = 3.12730191483887 | epot = -22.6943708703895 | etot = -17.6731025519251 +142000 ekin = 2.48698722341786 | erot = 2.50204475841097 | epot = -22.8022645411412 | etot = -17.8132325593124 +143000 ekin = 2.39031114354901 | erot = 2.72027514737474 | epot = -22.7789363640121 | etot = -17.6683500730884 +144000 ekin = 1.93009742932803 | erot = 2.68112648713777 | epot = -22.6600942975092 | etot = -18.0488703810434 +145000 ekin = 1.81543048110687 | erot = 1.73927524532866 | epot = -22.6290694904769 | etot = -19.0743637640413 +146000 ekin = 2.4125202126428 | erot = 2.0856902293417 | epot = -22.560764077018 | etot = -18.0625536350335 +147000 ekin = 1.44642974398304 | erot = 1.86921415702345 | epot = -22.4437745695725 | etot = -19.128130668566 +148000 ekin = 1.94224767107089 | erot = 2.57935525538892 | epot = -22.4110987100046 | etot = -17.8894957835448 +149000 ekin = 2.03195649040454 | erot = 3.31786202502786 | epot = -22.312227106758 | etot = -16.9624085913256 +150000 ekin = 2.47792894576431 | erot = 2.68612874200302 | epot = -22.1392843642772 | etot = -16.9752266765099 +151000 ekin = 2.75692645092955 | erot = 1.88122565848133 | epot = -21.9329416416722 | etot = -17.2947895322613 +152000 ekin = 2.7753834344323 | erot = 1.78115734250796 | epot = -21.745072490984 | etot = -17.1885317140438 +153000 ekin = 3.09316888168833 | erot = 1.80744228044955 | epot = -21.6451473427313 | etot = -16.7445361805934 +154000 ekin = 2.31433640945477 | erot = 2.19304386678896 | epot = -21.5946356595636 | etot = -17.0872553833199 +155000 ekin = 1.94169881401553 | erot = 2.67959698479411 | epot = -21.6941053409436 | etot = -17.0728095421339 +156000 ekin = 2.69151609119638 | erot = 2.25048211983205 | epot = -21.7610571974251 | etot = -16.8190589863966 +157000 ekin = 3.89507004263776 | erot = 2.74501587672577 | epot = -21.8157728797742 | etot = -15.1756869604107 +158000 ekin = 2.88173407476086 | erot = 2.69702262693026 | epot = -21.8854957137509 | etot = -16.3067390120597 +159000 ekin = 3.15173323195919 | erot = 2.61743473710129 | epot = -21.8245251626835 | etot = -16.055357193623 +160000 ekin = 2.54983562435716 | erot = 3.26037467643908 | epot = -21.8527884226329 | etot = -16.0425781218366 +161000 ekin = 2.47569624391789 | erot = 2.44418416527208 | epot = -21.7973550812186 | etot = -16.8774746720287 +162000 ekin = 2.9422872213738 | erot = 2.59784970938383 | epot = -21.7813251561028 | etot = -16.2411882253452 +163000 ekin = 3.25812805712343 | erot = 2.2523933100784 | epot = -21.820089307521 | etot = -16.3095679403192 +164000 ekin = 3.52786799143084 | erot = 2.22392713421413 | epot = -21.7646946348872 | etot = -16.0128995092422 +165000 ekin = 2.47839548873417 | erot = 2.58744140761171 | epot = -21.679095294504 | etot = -16.6132583981582 +166000 ekin = 2.14435847552791 | erot = 3.04732688845808 | epot = -21.6219995979976 | etot = -16.4303142340116 +167000 ekin = 2.77664659649902 | erot = 2.89037999868329 | epot = -21.5339928834654 | etot = -15.8669662882831 +168000 ekin = 1.74464407802389 | erot = 2.78052653338967 | epot = -21.4288999288374 | etot = -16.9037293174239 +169000 ekin = 1.80689129093329 | erot = 2.46391033708927 | epot = -21.4128285618694 | etot = -17.1420269338468 +170000 ekin = 1.6949814594151 | erot = 2.88911238881154 | epot = -21.4319269866203 | etot = -16.8478331383937 +171000 ekin = 2.15326316196645 | erot = 1.61346547801869 | epot = -21.2861470779283 | etot = -17.5194184379432 +172000 ekin = 1.67904916339532 | erot = 2.36509147316375 | epot = -21.1250864759441 | etot = -17.080945839385 +173000 ekin = 2.05349972960735 | erot = 2.1886466510775 | epot = -21.0744450592631 | etot = -16.8322986785782 +174000 ekin = 2.49402795941962 | erot = 3.10392317000879 | epot = -20.9332609664624 | etot = -15.335309837034 +175000 ekin = 2.60611029063986 | erot = 2.90993176119182 | epot = -20.8533230180668 | etot = -15.3372809662352 +176000 ekin = 2.14535974511637 | erot = 2.67710511021539 | epot = -20.8508037764829 | etot = -16.0283389211511 +177000 ekin = 2.82654664242577 | erot = 2.80647819657321 | epot = -20.9303681620826 | etot = -15.2973433230836 +178000 ekin = 3.17006270723388 | erot = 1.88204403688962 | epot = -21.0665744865168 | etot = -16.0144677423933 +179000 ekin = 2.33834827123178 | erot = 2.84870047825869 | epot = -21.1082901606943 | etot = -15.9212414112039 +180000 ekin = 2.39362550925045 | erot = 2.94575326168227 | epot = -21.1089731290028 | etot = -15.7695943580701 +181000 ekin = 2.78703231260152 | erot = 3.29998898392537 | epot = -21.0761138110654 | etot = -14.9890925145385 +182000 ekin = 3.02338391239199 | erot = 2.32533107462881 | epot = -21.0444377426861 | etot = -15.6957227556653 +183000 ekin = 2.44126401356994 | erot = 2.19853056632819 | epot = -20.8846280234405 | etot = -16.2448334435424 +184000 ekin = 2.56448211253962 | erot = 2.77267067014066 | epot = -20.6657911214549 | etot = -15.3286383387746 +185000 ekin = 2.16427057092672 | erot = 1.95880146934286 | epot = -20.5647658775173 | etot = -16.4416938372477 +186000 ekin = 2.06536030915311 | erot = 3.14593463137772 | epot = -20.4537584304771 | etot = -15.2424634899463 +187000 ekin = 2.43846121057803 | erot = 1.93593042270703 | epot = -20.4775765627296 | etot = -16.1031849294445 +188000 ekin = 2.28827356508696 | erot = 2.89699235589217 | epot = -20.6028880527163 | etot = -15.4176221317372 +189000 ekin = 1.67206333515898 | erot = 3.05807378739729 | epot = -20.6184572736204 | etot = -15.8883201510642 +190000 ekin = 1.96995062226968 | erot = 2.94301967439401 | epot = -20.6150380630742 | etot = -15.7020677664105 +191000 ekin = 2.31558303301195 | erot = 2.65062200614568 | epot = -20.5845049099943 | etot = -15.6182998708367 +192000 ekin = 3.58105122568799 | erot = 2.89866835149675 | epot = -20.555036456006 | etot = -14.0753168788213 +193000 ekin = 2.69738971383614 | erot = 3.08390984677749 | epot = -20.5718609412494 | etot = -14.7905613806358 +194000 ekin = 2.65963556416735 | erot = 2.28486501061268 | epot = -20.4488832942326 | etot = -15.5043827194526 +195000 ekin = 1.85289053427901 | erot = 2.65318671222087 | epot = -20.3816844231208 | etot = -15.8756071766209 +196000 ekin = 2.28257181147918 | erot = 2.31175601065462 | epot = -20.4051132325268 | etot = -15.810785410393 +197000 ekin = 2.49770460330585 | erot = 2.55587879440511 | epot = -20.4716020539923 | etot = -15.4180186562814 +198000 ekin = 2.01700960777427 | erot = 1.51922008609382 | epot = -20.4907970823156 | etot = -16.9545673884475 +199000 ekin = 1.50027537520987 | erot = 2.19604462463446 | epot = -20.5138434458212 | etot = -16.8175234459769 +200000 ekin = 1.64850512926723 | erot = 2.4596633548257 | epot = -20.4934420686449 | etot = -16.385273584552 +201000 ekin = 2.62997533994907 | erot = 2.61637339049483 | epot = -20.5569645618355 | etot = -15.3106158313916 +202000 ekin = 2.3089517547524 | erot = 2.5565329388766 | epot = -20.6262537118088 | etot = -15.7607690181798 +203000 ekin = 1.64768887888551 | erot = 2.11556417528285 | epot = -20.6617888215465 | etot = -16.8985357673782 +204000 ekin = 2.01924097320136 | erot = 1.97748949636931 | epot = -20.7002685556682 | etot = -16.7035380860975 +205000 ekin = 2.97656554045711 | erot = 3.25408007971553 | epot = -20.9425038008424 | etot = -14.7118581806698 +206000 ekin = 2.56613069661945 | erot = 2.21624244224461 | epot = -21.0621833598182 | etot = -16.2798102209542 +207000 ekin = 3.44850636848559 | erot = 2.48816050856267 | epot = -21.2038849430867 | etot = -15.2672180660384 +208000 ekin = 2.54208934028226 | erot = 2.22605232144502 | epot = -21.3476404533667 | etot = -16.5794987916394 +209000 ekin = 3.84151461096732 | erot = 2.16534559513903 | epot = -21.4932373455843 | etot = -15.486377139478 +210000 ekin = 3.06873591712904 | erot = 2.24760815652574 | epot = -21.6427793540355 | etot = -16.3264352803807 +211000 ekin = 1.64176280869923 | erot = 2.17721976802011 | epot = -21.8130439048272 | etot = -17.9940613281078 +212000 ekin = 2.5985934050661 | erot = 2.41520703335869 | epot = -21.9964648294563 | etot = -16.9826643910315 +213000 ekin = 2.51136104390039 | erot = 1.99503544560738 | epot = -22.161492842604 | etot = -17.6550963530962 +214000 ekin = 2.77089845962619 | erot = 3.17247228684199 | epot = -22.208715104286 | etot = -16.2653443578179 +215000 ekin = 2.53408528186206 | erot = 1.84963848601798 | epot = -22.1148567901871 | etot = -17.7311330223071 +216000 ekin = 2.52671619876928 | erot = 2.77873014449688 | epot = -22.1370884570131 | etot = -16.8316421137469 +217000 ekin = 2.50171921508545 | erot = 1.89238935467003 | epot = -22.226079201001 | etot = -17.8319706312455 +218000 ekin = 2.43936294263937 | erot = 2.41974828067303 | epot = -22.2447049583244 | etot = -17.385593735012 +219000 ekin = 2.30221269367205 | erot = 2.65120674162376 | epot = -22.2807164841742 | etot = -17.3272970488784 +220000 ekin = 1.70065256620687 | erot = 2.34758543213915 | epot = -22.2809933538228 | etot = -18.2327553554768 +221000 ekin = 2.09298237125575 | erot = 2.47886481595909 | epot = -22.267957001012 | etot = -17.6961098137972 +222000 ekin = 1.58469709510937 | erot = 2.14490786301286 | epot = -22.1867412404881 | etot = -18.4571362823659 +223000 ekin = 1.83926923346352 | erot = 1.89456034969536 | epot = -22.131893392038 | etot = -18.3980638088791 +224000 ekin = 2.59583657132575 | erot = 2.93869915115497 | epot = -22.1425986650605 | etot = -16.6080629425798 +225000 ekin = 3.29351563254165 | erot = 2.8433953581414 | epot = -22.12757310355 | etot = -15.9906621128669 +226000 ekin = 3.03135339447922 | erot = 2.08293143143602 | epot = -22.15283624886 | etot = -17.0385514229448 +227000 ekin = 2.50176282992082 | erot = 3.15084128846394 | epot = -22.2250438959744 | etot = -16.5724397775897 +228000 ekin = 2.32013498351673 | erot = 2.67554406359439 | epot = -22.3177515383563 | etot = -17.3220724912452 +229000 ekin = 2.89545450975319 | erot = 2.90735055857068 | epot = -22.4361496683348 | etot = -16.6333446000109 +230000 ekin = 2.28321229485933 | erot = 3.48420465632866 | epot = -22.548785995051 | etot = -16.781369043863 +231000 ekin = 2.0778632375453 | erot = 3.10673973696436 | epot = -22.5896609633152 | etot = -17.4050579888055 +232000 ekin = 2.1202374109541 | erot = 1.98747810033065 | epot = -22.5738924334392 | etot = -18.4661769221544 +233000 ekin = 2.33571877855589 | erot = 2.83585090202738 | epot = -22.5402065195541 | etot = -17.3686368389708 +234000 ekin = 2.10578223747154 | erot = 2.07381218733635 | epot = -22.5507693150833 | etot = -18.3711748902754 +235000 ekin = 2.44321041214394 | erot = 2.80846352304318 | epot = -22.5606929563186 | etot = -17.3090190211315 +236000 ekin = 2.93630791731799 | erot = 3.0631591853173 | epot = -22.4860653874722 | etot = -16.4865982848369 +237000 ekin = 3.21264879506079 | erot = 3.26866508478298 | epot = -22.3683553437862 | etot = -15.8870414639424 +238000 ekin = 2.46595539123277 | erot = 2.32502019506664 | epot = -22.3144456769666 | etot = -17.5234700906672 +239000 ekin = 2.10325864915823 | erot = 2.47631139904042 | epot = -22.3011392921811 | etot = -17.7215692439825 +240000 ekin = 1.77270999777839 | erot = 2.60141429112664 | epot = -22.2344206081543 | etot = -17.8602963192493 +241000 ekin = 1.94952922244078 | erot = 1.39715216866764 | epot = -22.2207225048761 | etot = -18.8740411137677 +242000 ekin = 3.05687991591411 | erot = 2.00862394928705 | epot = -22.2213200390944 | etot = -17.1558161738932 +243000 ekin = 2.86735711945299 | erot = 1.79948118674678 | epot = -22.2697610280427 | etot = -17.6029227218429 +244000 ekin = 2.00525854269389 | erot = 2.36445341214555 | epot = -22.2726788994494 | etot = -17.90296694461 +245000 ekin = 2.28011102404838 | erot = 2.787005205328 | epot = -22.2995433574618 | etot = -17.2324271280854 +246000 ekin = 2.06819738789813 | erot = 2.24624952782285 | epot = -22.2551680110138 | etot = -17.9407210952928 +247000 ekin = 1.69964711256213 | erot = 3.22260619239827 | epot = -22.1916408256116 | etot = -17.2693875206512 +248000 ekin = 1.92997585194759 | erot = 3.61155944514373 | epot = -22.0096484177853 | etot = -16.4681131206939 +249000 ekin = 2.16278530892653 | erot = 3.27771891456709 | epot = -21.8856058980727 | etot = -16.4451016745791 +250000 ekin = 2.32204054211024 | erot = 2.46317574116847 | epot = -21.8028762710592 | etot = -17.0176599877804 +251000 ekin = 1.23768964067254 | erot = 2.24150533762101 | epot = -21.763065707404 | etot = -18.2838707291104 +252000 ekin = 1.79818833522214 | erot = 2.12556386664128 | epot = -21.7586349357285 | etot = -17.8348827338651 +253000 ekin = 2.12809689846393 | erot = 2.59685639208402 | epot = -21.7226495687758 | etot = -16.9976962782278 +254000 ekin = 2.46813261968532 | erot = 2.00391812662869 | epot = -21.7113918037362 | etot = -17.2393410574222 +255000 ekin = 2.3156672908729 | erot = 2.03619058028117 | epot = -21.7265453183257 | etot = -17.3746874471716 +256000 ekin = 2.87223929491326 | erot = 2.61790933826624 | epot = -21.659332511914 | etot = -16.1691838787345 +257000 ekin = 2.85756762932927 | erot = 2.081746739162 | epot = -21.6161821054731 | etot = -16.6768677369819 +258000 ekin = 2.06111021157734 | erot = 2.32748664972428 | epot = -21.5132485706727 | etot = -17.124651709371 +259000 ekin = 2.23305784057759 | erot = 2.88843859953735 | epot = -21.5040039667855 | etot = -16.3825075266705 +260000 ekin = 2.49862397932476 | erot = 2.38336885848389 | epot = -21.488210637319 | etot = -16.6062177995103 +261000 ekin = 2.09280296934734 | erot = 2.39632540029205 | epot = -21.4325331777953 | etot = -16.9434048081559 +262000 ekin = 2.33576913564289 | erot = 2.67273419354397 | epot = -21.3832241450035 | etot = -16.3747208158166 +263000 ekin = 2.20536189489354 | erot = 2.71530627040565 | epot = -21.4329409070981 | etot = -16.5122727417989 +264000 ekin = 2.2858247573423 | erot = 2.76839346219664 | epot = -21.39310844316 | etot = -16.338890223621 +265000 ekin = 1.70928536820409 | erot = 1.79395423442894 | epot = -21.2682341921474 | etot = -17.7649945895144 +266000 ekin = 2.48721735474525 | erot = 2.08745460533224 | epot = -21.1746995817337 | etot = -16.6000276216562 +267000 ekin = 2.69283567987773 | erot = 2.10301910407211 | epot = -21.1705161290062 | etot = -16.3746613450564 +268000 ekin = 3.00000233743719 | erot = 2.80954585635721 | epot = -21.164752112651 | etot = -15.3552039188566 +269000 ekin = 3.50713810468527 | erot = 2.35763817348003 | epot = -21.1537110688984 | etot = -15.2889347907331 +270000 ekin = 3.50686942248863 | erot = 1.86462765875888 | epot = -21.1925508822801 | etot = -15.8210538010326 +271000 ekin = 3.57026082273992 | erot = 2.08172467795384 | epot = -21.2775817182941 | etot = -15.6255962176003 +272000 ekin = 2.4484752533773 | erot = 3.08466485039761 | epot = -21.3619851902072 | etot = -15.8288450864322 +273000 ekin = 2.39748176307241 | erot = 3.13355050446718 | epot = -21.4386234252579 | etot = -15.9075911577183 +274000 ekin = 2.48208144431863 | erot = 2.00552494041967 | epot = -21.4476232953882 | etot = -16.9600169106499 +275000 ekin = 2.48721081149369 | erot = 3.05413598233603 | epot = -21.4713984309062 | etot = -15.9300516370765 +276000 ekin = 2.82709589676966 | erot = 2.88384306577856 | epot = -21.4434590118161 | etot = -15.7325200492679 +277000 ekin = 2.23479555963313 | erot = 2.20310851955638 | epot = -21.3883073251199 | etot = -16.9504032459304 +278000 ekin = 2.81418916407429 | erot = 3.24537052192613 | epot = -21.3155364074003 | etot = -15.2559767213999 +279000 ekin = 2.57366525203699 | erot = 1.81705578305929 | epot = -21.2862101233851 | etot = -16.8954890882888 +280000 ekin = 2.41063464320149 | erot = 1.76282693004731 | epot = -21.2549625280961 | etot = -17.0815009548473 +281000 ekin = 2.58126226070487 | erot = 2.29258221702166 | epot = -21.306394928225 | etot = -16.4325504504985 +282000 ekin = 3.02016903398222 | erot = 2.43094523890341 | epot = -21.4340900724633 | etot = -15.9829757995777 +283000 ekin = 2.59269149790331 | erot = 2.11330689541033 | epot = -21.6296517079942 | etot = -16.9236533146806 +284000 ekin = 2.51704243107537 | erot = 3.13156683036761 | epot = -21.7452694753527 | etot = -16.0966602139097 +285000 ekin = 2.4236537221525 | erot = 1.77228258125507 | epot = -21.8557019037769 | etot = -17.6597656003693 +286000 ekin = 1.9446719552166 | erot = 2.0366097411672 | epot = -21.901435736722 | etot = -17.9201540403382 +287000 ekin = 2.56319670376172 | erot = 2.60867050510166 | epot = -21.90675099349 | etot = -16.7348837846266 +288000 ekin = 2.19574207425738 | erot = 1.69805542160023 | epot = -21.8143855675961 | etot = -17.9205880717385 +289000 ekin = 2.35326278833027 | erot = 1.65840109676146 | epot = -21.6976038565284 | etot = -17.6859399714367 +290000 ekin = 2.3519456177505 | erot = 1.99444238353744 | epot = -21.6551012116075 | etot = -17.3087132103195 +291000 ekin = 1.48585281531715 | erot = 2.66475825861554 | epot = -21.56036793472 | etot = -17.4097568607873 +292000 ekin = 2.10739944756451 | erot = 2.42809824662638 | epot = -21.4451596117638 | etot = -16.9096619175729 +293000 ekin = 2.11618090223716 | erot = 1.86694554151198 | epot = -21.3593625692767 | etot = -17.3762361255276 +294000 ekin = 2.06078090566332 | erot = 2.13941873359476 | epot = -21.2326233100941 | etot = -17.032423670836 +295000 ekin = 2.11467178034793 | erot = 2.3267343667518 | epot = -21.1123588667461 | etot = -16.6709527196464 +296000 ekin = 1.53087058859331 | erot = 2.94008409149153 | epot = -21.2112197533848 | etot = -16.7402650732999 +297000 ekin = 2.52732986791196 | erot = 2.18380855337858 | epot = -21.1955190508786 | etot = -16.4843806295881 +298000 ekin = 1.89033945823196 | erot = 2.02521913176001 | epot = -21.2593750718296 | etot = -17.3438164818376 +299000 ekin = 1.87142873048436 | erot = 1.66404563221549 | epot = -21.2919162310488 | etot = -17.7564418683489 +300000 ekin = 2.23872615546788 | erot = 1.50807257618897 | epot = -21.3339204593826 | etot = -17.5871217277258 +301000 ekin = 1.99965506724558 | erot = 2.00145094516844 | epot = -21.4707589194325 | etot = -17.4696529070184 +302000 ekin = 1.76370349732521 | erot = 2.23787708901487 | epot = -21.5675275978257 | etot = -17.5659470114856 +303000 ekin = 2.69610887251788 | erot = 1.6995722142974 | epot = -21.5563765448092 | etot = -17.1606954579939 +304000 ekin = 2.55447143501921 | erot = 2.02060813090349 | epot = -21.5692327321341 | etot = -16.9941531662114 +305000 ekin = 2.38230604232717 | erot = 2.31489374428114 | epot = -21.5335950166329 | etot = -16.8363952300246 +306000 ekin = 2.07785475765118 | erot = 2.4523066068597 | epot = -21.4550895345847 | etot = -16.9249281700738 +307000 ekin = 3.17130424567278 | erot = 3.29574614566806 | epot = -21.4151535289883 | etot = -14.9481031376474 +308000 ekin = 3.40959217051674 | erot = 2.68389483402973 | epot = -21.4778643688409 | etot = -15.3843773642944 +309000 ekin = 2.36068264180093 | erot = 2.91715332823342 | epot = -21.5794336507741 | etot = -16.3015976807398 +310000 ekin = 2.4995235722922 | erot = 2.36028950896138 | epot = -21.5982142524176 | etot = -16.738401171164 +311000 ekin = 2.53288726180906 | erot = 2.29596940545851 | epot = -21.6418553661547 | etot = -16.8129986988871 +312000 ekin = 2.05123272208704 | erot = 2.92023923411834 | epot = -21.7377547517075 | etot = -16.7662827955022 +313000 ekin = 1.80834719374888 | erot = 2.29357283142125 | epot = -21.7993116362532 | etot = -17.6973916110831 +314000 ekin = 2.30684015099018 | erot = 2.20859462712272 | epot = -21.8029398081388 | etot = -17.2875050300259 +315000 ekin = 1.86413924486173 | erot = 2.14748794238475 | epot = -21.8550418960799 | etot = -17.8434147088335 +316000 ekin = 2.20558056533516 | erot = 3.03447287931582 | epot = -21.8868412075709 | etot = -16.6467877629199 +317000 ekin = 2.47820931125479 | erot = 3.56870099099487 | epot = -21.9902146748519 | etot = -15.9433043726022 +318000 ekin = 2.36582343801679 | erot = 3.01887804681552 | epot = -22.1178732891163 | etot = -16.733171804284 +319000 ekin = 2.40464629760758 | erot = 3.15910789488741 | epot = -22.2289401281565 | etot = -16.6651859356615 +320000 ekin = 1.80206494109346 | erot = 2.83527990295434 | epot = -22.3120263401861 | etot = -17.6746814961383 +321000 ekin = 2.91146951948762 | erot = 2.25772268449837 | epot = -22.3029455835947 | etot = -17.1337533796087 +322000 ekin = 2.8226351296685 | erot = 2.67950826833977 | epot = -22.3041650189947 | etot = -16.8020216209865 +323000 ekin = 2.067323568424 | erot = 2.319752847753 | epot = -22.3338840353559 | etot = -17.9468076191789 +324000 ekin = 2.6012747278288 | erot = 2.58351861537749 | epot = -22.3215168526944 | etot = -17.1367235094881 +325000 ekin = 3.45560055552843 | erot = 2.50162515355505 | epot = -22.1825527777624 | etot = -16.2253270686789 +326000 ekin = 3.51422890604519 | erot = 2.84426061018012 | epot = -22.0201095272525 | etot = -15.6616200110272 +327000 ekin = 2.63551490316295 | erot = 2.20570805472231 | epot = -21.9384479867007 | etot = -17.0972250288154 +328000 ekin = 1.8043914440792 | erot = 2.37599512200968 | epot = -21.861980397642 | etot = -17.6815938315531 +329000 ekin = 2.15766181563134 | erot = 2.45286496267961 | epot = -21.8518523862112 | etot = -17.2413256079002 +330000 ekin = 1.8483425992464 | erot = 2.03367429366601 | epot = -21.768409525242 | etot = -17.8863926323296 +331000 ekin = 2.3531484336258 | erot = 1.80165819621476 | epot = -21.7197009414848 | etot = -17.5648943116443 +332000 ekin = 1.67855936307207 | erot = 2.5334121965131 | epot = -21.7336434355881 | etot = -17.5216718760029 +333000 ekin = 1.60376334688456 | erot = 2.14058675025446 | epot = -21.835637958395 | etot = -18.091287861256 +334000 ekin = 2.26551990081779 | erot = 2.62486254825415 | epot = -21.8794971078471 | etot = -16.9891146587751 +335000 ekin = 2.91208137486081 | erot = 3.11052870452009 | epot = -21.9161692767172 | etot = -15.8935591973363 +336000 ekin = 2.73132973682385 | erot = 2.56213100489412 | epot = -21.8312488568505 | etot = -16.5377881151325 +337000 ekin = 3.15411918141902 | erot = 3.87512819831194 | epot = -21.9061152574783 | etot = -14.8768678777473 +338000 ekin = 2.33141760424507 | erot = 2.13211945089677 | epot = -21.913746111238 | etot = -17.4502090560962 +339000 ekin = 1.71915361945719 | erot = 2.31270220754042 | epot = -21.904207477372 | etot = -17.8723516503744 +340000 ekin = 1.62199393011804 | erot = 3.16990972384471 | epot = -21.8898233676232 | etot = -17.0979197136604 +341000 ekin = 1.71588704296646 | erot = 3.17642860992459 | epot = -21.8345558128149 | etot = -16.9422401599239 +342000 ekin = 1.82178091247658 | erot = 2.58875985611024 | epot = -21.7161502950573 | etot = -17.3056095264705 +343000 ekin = 3.08559255942693 | erot = 2.94813449265471 | epot = -21.7030445300997 | etot = -15.669317478018 +344000 ekin = 2.95985387154984 | erot = 3.1154751585035 | epot = -21.6815483295521 | etot = -15.6062192994987 +345000 ekin = 2.33428072266864 | erot = 2.88044431283017 | epot = -21.6567075042343 | etot = -16.4419824687355 +346000 ekin = 2.02077664062698 | erot = 3.45936833964707 | epot = -21.5877268821218 | etot = -16.1075819018478 +347000 ekin = 2.34924784800441 | erot = 1.93056350805623 | epot = -21.4896151766055 | etot = -17.2098038205448 +348000 ekin = 2.79839267202794 | erot = 2.79408776517963 | epot = -21.4682057474678 | etot = -15.8757253102602 +349000 ekin = 2.33820470114614 | erot = 3.12966318670513 | epot = -21.5603039389198 | etot = -16.0924360510685 +350000 ekin = 2.22383234890832 | erot = 2.38886870388011 | epot = -21.5375784703117 | etot = -16.9248774175233 +351000 ekin = 2.33329735253339 | erot = 2.84447430695179 | epot = -21.5078106306152 | etot = -16.33003897113 +352000 ekin = 2.74923373919408 | erot = 2.76796181793625 | epot = -21.5537134920816 | etot = -16.0365179349512 +353000 ekin = 1.76111836153717 | erot = 2.12255592617518 | epot = -21.5037017999955 | etot = -17.6200275122832 +354000 ekin = 2.29967358188085 | erot = 2.37615363620183 | epot = -21.559257977819 | etot = -16.8834307597364 +355000 ekin = 2.32956787601564 | erot = 2.41406261152025 | epot = -21.5311925684016 | etot = -16.7875620808657 +356000 ekin = 2.99536507165417 | erot = 3.0133786789017 | epot = -21.461213826164 | etot = -15.4524700756081 +357000 ekin = 1.79487551861702 | erot = 2.14781775756832 | epot = -21.4425100027869 | etot = -17.4998167266016 +358000 ekin = 2.06856992699964 | erot = 1.9158505155371 | epot = -21.4597512525557 | etot = -17.475330810019 +359000 ekin = 2.03457633089973 | erot = 2.13725650388114 | epot = -21.434584367242 | etot = -17.2627515324611 +360000 ekin = 2.64289898809605 | erot = 2.45722294398598 | epot = -21.3798303659973 | etot = -16.2797084339152 +361000 ekin = 2.44681633772951 | erot = 2.40323525392197 | epot = -21.4535746870958 | etot = -16.6035230954443 +362000 ekin = 2.27284400709389 | erot = 2.04866562998477 | epot = -21.4444048899961 | etot = -17.1228952529175 +363000 ekin = 3.23945885057604 | erot = 1.79247859381387 | epot = -21.4992698914106 | etot = -16.4673324470207 +364000 ekin = 3.01124200487831 | erot = 2.16495867321708 | epot = -21.5330648567406 | etot = -16.3568641786452 +365000 ekin = 2.51472285580867 | erot = 2.29864111879035 | epot = -21.6252096459669 | etot = -16.8118456713679 +366000 ekin = 2.59356655410022 | erot = 2.21031948632573 | epot = -21.6397726115723 | etot = -16.8358865711464 +367000 ekin = 2.23422490605626 | erot = 1.85375489374336 | epot = -21.7036464131406 | etot = -17.615666613341 +368000 ekin = 2.47747707853682 | erot = 2.36511710555106 | epot = -21.7442459693683 | etot = -16.9016517852804 +369000 ekin = 2.03854183495619 | erot = 2.80790943599038 | epot = -21.829546112742 | etot = -16.9830948417954 +370000 ekin = 2.08495509326204 | erot = 2.15717784784087 | epot = -21.8579547558588 | etot = -17.6158218147559 +371000 ekin = 2.1649158804987 | erot = 2.10731342711637 | epot = -21.750730287247 | etot = -17.4785009796319 +372000 ekin = 1.83416420958724 | erot = 1.90082367490453 | epot = -21.6784224725519 | etot = -17.9434345880602 +373000 ekin = 1.97176482573297 | erot = 1.77796007890949 | epot = -21.6393712386778 | etot = -17.8896463340354 +374000 ekin = 2.89940710658305 | erot = 1.91194262525378 | epot = -21.5337545453636 | etot = -16.7224048135267 +375000 ekin = 2.32339676163341 | erot = 1.92362318361284 | epot = -21.4217091025191 | etot = -17.1746891572728 +376000 ekin = 2.59047552311153 | erot = 2.32394149083979 | epot = -21.4139727856534 | etot = -16.4995557717021 +377000 ekin = 2.24598863840517 | erot = 1.65770205797294 | epot = -21.3405339068232 | etot = -17.4368432104451 +378000 ekin = 2.38351514056703 | erot = 2.54156262207207 | epot = -21.3122380587448 | etot = -16.3871602961057 +379000 ekin = 2.08457212928958 | erot = 2.11819645676889 | epot = -21.2663127721437 | etot = -17.0635441860853 +380000 ekin = 2.62168026009058 | erot = 2.36576073073357 | epot = -21.2469701231192 | etot = -16.259529132295 +381000 ekin = 2.42554871977308 | erot = 2.21588725182519 | epot = -21.2594018196931 | etot = -16.6179658480948 +382000 ekin = 2.04454090532126 | erot = 3.35199327879852 | epot = -21.3507561156204 | etot = -15.9542219315006 +383000 ekin = 2.57756769789846 | erot = 1.58356833947095 | epot = -21.4206473136967 | etot = -17.2595112763272 +384000 ekin = 2.32411392435712 | erot = 2.07034159075996 | epot = -21.425401700327 | etot = -17.03094618521 +385000 ekin = 1.93815279071873 | erot = 3.29970374476252 | epot = -21.4993838182002 | etot = -16.2615272827189 +386000 ekin = 2.10645704249442 | erot = 2.94380940917572 | epot = -21.5050572923383 | etot = -16.4547908406681 +387000 ekin = 2.28625118399721 | erot = 2.404880226949 | epot = -21.4350466670762 | etot = -16.74391525613 +388000 ekin = 2.84183807689895 | erot = 2.72440789072405 | epot = -21.448767296848 | etot = -15.882521329225 +389000 ekin = 3.39750799106372 | erot = 3.08194517695386 | epot = -21.6559630447603 | etot = -15.1765098767427 +390000 ekin = 2.82211920760115 | erot = 2.04880343622589 | epot = -21.7229608878358 | etot = -16.8520382440088 +391000 ekin = 2.25113345866117 | erot = 2.45876014532077 | epot = -21.7793475672488 | etot = -17.0694539632668 +392000 ekin = 2.6777973992177 | erot = 2.75278604715789 | epot = -21.9200377033298 | etot = -16.4894542569542 +393000 ekin = 2.07336639249413 | erot = 1.66102921524042 | epot = -22.0500496423094 | etot = -18.3156540345748 +394000 ekin = 2.1138614951422 | erot = 2.4065490584156 | epot = -22.0647062581752 | etot = -17.5442957046174 +395000 ekin = 2.46967791557607 | erot = 2.46187607744978 | epot = -22.0113006362931 | etot = -17.0797466432672 +396000 ekin = 3.17858061422168 | erot = 1.60030928107608 | epot = -21.9570022338792 | etot = -17.1781123385814 +397000 ekin = 2.37483507726776 | erot = 2.17387816921976 | epot = -21.8769234701935 | etot = -17.3282102237059 +398000 ekin = 2.29815779154461 | erot = 2.2014862703049 | epot = -21.8293641014529 | etot = -17.3297200396034 +399000 ekin = 2.66620669497936 | erot = 2.78316441348845 | epot = -21.7420307764657 | etot = -16.2926596679979 +400000 ekin = 1.8196142363994 | erot = 2.77573291920477 | epot = -21.7225828560707 | etot = -17.1272357004666 +401000 ekin = 2.39347596566753 | erot = 3.11237720134102 | epot = -21.7632198127751 | etot = -16.2573666457665 +402000 ekin = 4.01379092525261 | erot = 3.58756310879361 | epot = -21.6952307126456 | etot = -14.0938766785994 +403000 ekin = 3.64238723358271 | erot = 3.44210139074533 | epot = -21.6932224157202 | etot = -14.6087337913922 +404000 ekin = 2.52116102522202 | erot = 2.99286839639893 | epot = -21.7395466120138 | etot = -16.2255171903929 +405000 ekin = 2.80514548558626 | erot = 3.09807228440149 | epot = -21.809681120553 | etot = -15.9064633505653 +406000 ekin = 2.32696376764902 | erot = 2.03572639782902 | epot = -21.9111381639248 | etot = -17.5484479984468 +407000 ekin = 2.33504128016395 | erot = 1.91320949168965 | epot = -21.9359478399848 | etot = -17.6876970681312 +408000 ekin = 1.90942025822265 | erot = 2.20375631379574 | epot = -21.9849314014528 | etot = -17.8717548294344 +409000 ekin = 1.98818542800297 | erot = 1.95540808206523 | epot = -22.0378349759701 | etot = -18.0942414659019 +410000 ekin = 1.59823476401333 | erot = 1.91272967852491 | epot = -22.0830507565096 | etot = -18.5720863139714 +411000 ekin = 1.87320182179615 | erot = 2.46575148951076 | epot = -22.1911106440468 | etot = -17.8521573327399 +412000 ekin = 2.51909186028136 | erot = 2.65534868642724 | epot = -22.281680067606 | etot = -17.1072395208974 +413000 ekin = 2.80929435327118 | erot = 3.19888285052217 | epot = -22.1907679968741 | etot = -16.1825907930808 +414000 ekin = 2.79014519733558 | erot = 2.7251519541093 | epot = -22.144863024243 | etot = -16.6295658727981 +415000 ekin = 2.46789019087319 | erot = 2.24891720770208 | epot = -22.1977268949425 | etot = -17.4809194963672 +416000 ekin = 3.30766536008866 | erot = 1.55878918639505 | epot = -22.1694878213559 | etot = -17.3030332748722 +417000 ekin = 3.95074944679108 | erot = 2.44780201516577 | epot = -22.1018895242095 | etot = -15.7033380622526 +418000 ekin = 2.77340936693415 | erot = 2.68993840817536 | epot = -21.977327562767 | etot = -16.5139797876575 +419000 ekin = 2.38275203991917 | erot = 2.97769109273478 | epot = -21.9010102007429 | etot = -16.5405670680889 +420000 ekin = 1.80397709765343 | erot = 1.82715488758969 | epot = -21.8849019003165 | etot = -18.2537699150734 +421000 ekin = 1.35294173647286 | erot = 1.7746327595132 | epot = -21.8324727162455 | etot = -18.7048982202595 +422000 ekin = 1.39101035408781 | erot = 2.74626781088313 | epot = -21.8922044238521 | etot = -17.7549262588811 +423000 ekin = 1.58313118355036 | erot = 3.0798858727609 | epot = -21.9303489156376 | etot = -17.2673318593263 +424000 ekin = 2.38308976422853 | erot = 2.0290563283423 | epot = -22.0003513420112 | etot = -17.5882052494403 +425000 ekin = 2.32292982636642 | erot = 2.54472792699355 | epot = -22.0461884305753 | etot = -17.1785306772154 +426000 ekin = 2.07274921207622 | erot = 3.12068562025985 | epot = -21.9899604929779 | etot = -16.7965256606419 +427000 ekin = 2.16499158921497 | erot = 2.43609860560844 | epot = -21.883756502818 | etot = -17.2826663079946 +428000 ekin = 1.81001230881454 | erot = 1.6518491031194 | epot = -21.8651168729134 | etot = -18.4032554609795 +429000 ekin = 1.67080799563552 | erot = 2.55829004033943 | epot = -21.823203822061 | etot = -17.5941057860861 +430000 ekin = 2.68658781224627 | erot = 2.8591925337156 | epot = -21.8545360487503 | etot = -16.3087557027885 +431000 ekin = 2.77334901985549 | erot = 1.57746917070686 | epot = -21.8360353910944 | etot = -17.485217200532 +432000 ekin = 2.50244674166436 | erot = 1.60779258881598 | epot = -21.7381087453319 | etot = -17.6278694148516 +433000 ekin = 1.85649371322473 | erot = 2.4917335891794 | epot = -21.7919912827364 | etot = -17.4437639803323 +434000 ekin = 2.89302367450635 | erot = 2.7989004560269 | epot = -21.923157505168 | etot = -16.2312333746348 +435000 ekin = 3.67647442700572 | erot = 1.38588132381276 | epot = -22.1019777057281 | etot = -17.0396219549097 +436000 ekin = 3.05510329104703 | erot = 2.00142902882896 | epot = -22.1034257027066 | etot = -17.0468933828306 +437000 ekin = 3.2334117289381 | erot = 1.78346855436481 | epot = -22.1137020887251 | etot = -17.0968218054222 +438000 ekin = 2.86378458795303 | erot = 1.84588842157479 | epot = -22.072414124752 | etot = -17.3627411152242 +439000 ekin = 2.41407153953135 | erot = 2.70066632790346 | epot = -22.0535011599236 | etot = -16.9387632924888 +440000 ekin = 2.22110309163132 | erot = 3.0167468581899 | epot = -22.0773629228072 | etot = -16.839512972986 +441000 ekin = 2.8952003347941 | erot = 2.87911130379518 | epot = -22.2098492363511 | etot = -16.4355375977618 +442000 ekin = 2.05598301233622 | erot = 1.73562369066667 | epot = -22.2689079268812 | etot = -18.4773012238783 +443000 ekin = 1.86650631344267 | erot = 2.00816178040311 | epot = -22.3072964279925 | etot = -18.4326283341467 +444000 ekin = 2.06088560705618 | erot = 2.15265011198712 | epot = -22.3186686701219 | etot = -18.1051329510786 +445000 ekin = 2.10029110633057 | erot = 2.2800331405132 | epot = -22.3739249314238 | etot = -17.9936006845801 +446000 ekin = 2.42121462246176 | erot = 2.85365097104764 | epot = -22.4030820729314 | etot = -17.128216479422 +447000 ekin = 2.19905370994782 | erot = 2.98216231903379 | epot = -22.4760062523442 | etot = -17.2947902233625 +448000 ekin = 2.35344530580996 | erot = 2.94496431571713 | epot = -22.4927466941727 | etot = -17.1943370726456 +449000 ekin = 2.39032460069844 | erot = 2.92889137252356 | epot = -22.5027878081879 | etot = -17.1835718349659 +450000 ekin = 1.87543018481826 | erot = 1.69603328668916 | epot = -22.4562462785528 | etot = -18.8847828070454 +451000 ekin = 2.01850498861611 | erot = 1.92812989993404 | epot = -22.4817672986218 | etot = -18.5351324100716 +452000 ekin = 1.36652609658347 | erot = 1.87105620810406 | epot = -22.4501755877893 | etot = -19.2125932831018 +453000 ekin = 2.0599225820261 | erot = 2.56027964608567 | epot = -22.2765869721545 | etot = -17.6563847440428 +454000 ekin = 1.47421749728914 | erot = 2.19120144206327 | epot = -22.1381671023588 | etot = -18.4727481630064 +455000 ekin = 1.65550022307771 | erot = 2.72165814308168 | epot = -21.9904394751434 | etot = -17.613281108984 +456000 ekin = 2.34827062603187 | erot = 2.00722438151074 | epot = -21.9105114729144 | etot = -17.5550164653718 +457000 ekin = 2.01338249991754 | erot = 2.37170378033695 | epot = -21.8819790372449 | etot = -17.4968927569904 +458000 ekin = 1.72815421955305 | erot = 2.26329746701056 | epot = -21.9116044050661 | etot = -17.9201527185024 +459000 ekin = 2.48347398227002 | erot = 2.32376196929941 | epot = -21.9949404038568 | etot = -17.1877044522874 +460000 ekin = 2.18770854699575 | erot = 2.00081662918322 | epot = -21.9585322440375 | etot = -17.7700070678586 +461000 ekin = 2.27716435663744 | erot = 2.9019565626907 | epot = -21.8877682177659 | etot = -16.7086472984378 +462000 ekin = 2.61244889701715 | erot = 1.79757533309513 | epot = -21.9143949779912 | etot = -17.5043707478789 +463000 ekin = 2.55684814656524 | erot = 3.31200610027657 | epot = -21.8497749242034 | etot = -15.9809206773616 +464000 ekin = 2.15312235839157 | erot = 2.38947690136822 | epot = -21.7825241097983 | etot = -17.2399248500385 +465000 ekin = 2.5257577253008 | erot = 3.61331808321477 | epot = -21.70727052519 | etot = -15.5681947166744 +466000 ekin = 1.97943618964772 | erot = 2.88688528337621 | epot = -21.7222514097774 | etot = -16.8559299367535 +467000 ekin = 1.62882257493983 | erot = 2.60892282315519 | epot = -21.8080861041928 | etot = -17.5703407060978 +468000 ekin = 1.09823854644375 | erot = 3.35073251937299 | epot = -21.8523811012329 | etot = -17.4034100354162 +469000 ekin = 1.70229597385131 | erot = 2.7588984072639 | epot = -21.8665756757502 | etot = -17.405381294635 +470000 ekin = 1.85844768422772 | erot = 2.8706546217625 | epot = -21.9036130079376 | etot = -17.1745107019474 +471000 ekin = 2.74399539924327 | erot = 2.34943354955083 | epot = -21.9543989717239 | etot = -16.8609700229298 +472000 ekin = 2.7182617922689 | erot = 2.13581917182001 | epot = -22.0449294707038 | etot = -17.1908485066149 +473000 ekin = 2.29380642077304 | erot = 2.07595163501546 | epot = -22.0706135180041 | etot = -17.7008554622156 +474000 ekin = 2.22690782122656 | erot = 2.1647059901395 | epot = -22.0704871162386 | etot = -17.6788733048726 +475000 ekin = 2.4978679533329 | erot = 2.09510196885223 | epot = -22.0509742163569 | etot = -17.4580042941718 +476000 ekin = 2.20264299239668 | erot = 1.76757923556403 | epot = -21.9427521555982 | etot = -17.9725299276375 +477000 ekin = 2.45872237399503 | erot = 2.38426997478539 | epot = -21.9051474088983 | etot = -17.0621550601178 +478000 ekin = 1.89905964030889 | erot = 2.04864356713722 | epot = -21.9114508304737 | etot = -17.9637476230276 +479000 ekin = 2.27133902137491 | erot = 3.08755197682257 | epot = -21.8872829373266 | etot = -16.5283919391291 +480000 ekin = 1.67015605151468 | erot = 2.76560365045837 | epot = -21.8968158425889 | etot = -17.4610561406158 +481000 ekin = 1.81882995680354 | erot = 2.94136105971067 | epot = -21.8571304925407 | etot = -17.0969394760265 +482000 ekin = 2.15305069632653 | erot = 2.07327897823918 | epot = -21.8152992914385 | etot = -17.5889696168728 +483000 ekin = 1.50004535981758 | erot = 1.99364343935404 | epot = -21.7843644990947 | etot = -18.2906756999231 +484000 ekin = 1.85234844255529 | erot = 2.34000231202781 | epot = -21.8614293841666 | etot = -17.6690786295835 +485000 ekin = 1.64682178328831 | erot = 2.50437862576679 | epot = -21.8969405008956 | etot = -17.7457400918405 +486000 ekin = 1.86104257115938 | erot = 2.15995925522771 | epot = -21.8879397421696 | etot = -17.8669379157825 +487000 ekin = 2.34639026339217 | erot = 3.11622773972825 | epot = -21.9707194220382 | etot = -16.5081014189178 +488000 ekin = 2.27484994031488 | erot = 3.28147617368226 | epot = -21.9426475486812 | etot = -16.3863214346841 +489000 ekin = 2.38811933287365 | erot = 2.56070014238266 | epot = -21.8600861168089 | etot = -16.9112666415526 +490000 ekin = 2.12976254880773 | erot = 3.54525746010289 | epot = -21.7617637919249 | etot = -16.0867437830143 +491000 ekin = 2.20850764560417 | erot = 2.48919239454317 | epot = -21.6468680069132 | etot = -16.9491679667658 +492000 ekin = 2.43957739853024 | erot = 2.76323186690378 | epot = -21.6230951653168 | etot = -16.4202858998828 +493000 ekin = 1.79391622496105 | erot = 2.29052518470042 | epot = -21.6945975278841 | etot = -17.6101561182226 +494000 ekin = 2.11542949642227 | erot = 3.01313865872481 | epot = -21.7637004472039 | etot = -16.6351322920568 +495000 ekin = 2.1568591957283 | erot = 2.49005677705245 | epot = -21.8783556810053 | etot = -17.2314397082246 +496000 ekin = 2.06037552826019 | erot = 2.60698629104699 | epot = -21.9276220332962 | etot = -17.260260213989 +497000 ekin = 2.52228141248763 | erot = 1.710130192768 | epot = -21.8769629373864 | etot = -17.6445513321307 +498000 ekin = 2.15394500805411 | erot = 1.78777085700022 | epot = -21.8243748366056 | etot = -17.8826589715513 +499000 ekin = 3.01296343053108 | erot = 1.73934813146708 | epot = -21.8392632680439 | etot = -17.0869517060458 +500000 ekin = 2.76642119718551 | erot = 2.50182215373002 | epot = -21.830671988603 | etot = -16.5624286376875 +501000 ekin = 2.69367571720338 | erot = 2.99042817784739 | epot = -21.7039103667138 | etot = -16.0198064716631 +502000 ekin = 1.91666556639459 | erot = 3.89815239299714 | epot = -21.5845300715443 | etot = -15.7697121121525 +503000 ekin = 1.80513448090424 | erot = 2.94463129244922 | epot = -21.408846856306 | etot = -16.6590810829525 +504000 ekin = 1.70082883689617 | erot = 3.04312463877848 | epot = -21.3315058298563 | etot = -16.5875523541817 +505000 ekin = 2.75953000022913 | erot = 2.14635942194519 | epot = -21.3525103549444 | etot = -16.4466209327701 +506000 ekin = 2.29728093923375 | erot = 2.04403144683579 | epot = -21.3794572010067 | etot = -17.0381448149372 +507000 ekin = 3.17636857959624 | erot = 2.42164349794529 | epot = -21.4731108320934 | etot = -15.8750987545519 +508000 ekin = 2.53590109429522 | erot = 2.52790695399208 | epot = -21.6300410847596 | etot = -16.5662330364723 +509000 ekin = 2.12748393236722 | erot = 2.83071060777933 | epot = -21.7781347526393 | etot = -16.8199402124927 +510000 ekin = 2.16138023827908 | erot = 1.44739524871434 | epot = -21.8661383228762 | etot = -18.2573628358828 +511000 ekin = 2.5432337386743 | erot = 2.77108674378182 | epot = -21.9670096484361 | etot = -16.65268916598 +512000 ekin = 2.32820226144235 | erot = 2.8042493163404 | epot = -22.0177071813425 | etot = -16.8852556035598 +513000 ekin = 2.47700215188743 | erot = 2.17127792631492 | epot = -22.0110285387343 | etot = -17.3627484605319 +514000 ekin = 2.76651136580707 | erot = 2.55680467976047 | epot = -22.0909970005814 | etot = -16.7676809550138 +515000 ekin = 2.5202331965388 | erot = 1.82499891391154 | epot = -22.1712715169565 | etot = -17.8260394065062 +516000 ekin = 2.81741012640848 | erot = 2.22255273815334 | epot = -22.2621950124766 | etot = -17.2222321479148 +517000 ekin = 2.03287831599844 | erot = 2.04932227860395 | epot = -22.2794486174447 | etot = -18.1972480228423 +518000 ekin = 2.18753527424292 | erot = 2.76011341951323 | epot = -22.2667176836093 | etot = -17.3190689898532 +519000 ekin = 2.23127004412533 | erot = 2.23036422155453 | epot = -22.3641437250361 | etot = -17.9025094593562 +520000 ekin = 1.88835704965194 | erot = 2.20137678015021 | epot = -22.4547788180201 | etot = -18.365044988218 +521000 ekin = 2.57911594310157 | erot = 1.87216207270883 | epot = -22.6071563154982 | etot = -18.1558782996878 +522000 ekin = 3.47551915105823 | erot = 1.7762374523623 | epot = -22.6852629490162 | etot = -17.4335063455956 +523000 ekin = 2.84545293485784 | erot = 2.47507537559667 | epot = -22.727728352182 | etot = -17.4072000417275 +524000 ekin = 2.40278895519472 | erot = 2.37529684497552 | epot = -22.6643160930411 | etot = -17.8862302928709 +525000 ekin = 1.59507033575009 | erot = 2.61508341973268 | epot = -22.5633164974795 | etot = -18.3531627419968 +526000 ekin = 1.67007684014044 | erot = 1.59545284095808 | epot = -22.511319978416 | etot = -19.2457902973175 +527000 ekin = 2.19667533945247 | erot = 1.93330231246752 | epot = -22.4181345854017 | etot = -18.2881569334817 +528000 ekin = 2.6386695788743 | erot = 2.84200507572115 | epot = -22.4271496272375 | etot = -16.946474972642 +529000 ekin = 2.71685924097597 | erot = 3.01195511036354 | epot = -22.4607209136928 | etot = -16.7319065623533 +530000 ekin = 2.59646038482582 | erot = 2.1317692819235 | epot = -22.3209630404852 | etot = -17.5927333737358 +531000 ekin = 2.96818211550215 | erot = 2.35836906019033 | epot = -22.2240561584028 | etot = -16.8975049827103 +532000 ekin = 2.54400448114086 | erot = 2.32266423688292 | epot = -22.2383323718678 | etot = -17.3716636538441 +533000 ekin = 2.47235456553948 | erot = 2.96337386592411 | epot = -22.2434312615742 | etot = -16.8077028301106 +534000 ekin = 2.104894788263 | erot = 2.03894640697441 | epot = -22.2624131617689 | etot = -18.1185719665315 +535000 ekin = 3.76811893478762 | erot = 2.64694643296526 | epot = -22.2342741399369 | etot = -15.819208772184 +536000 ekin = 2.78932048770646 | erot = 1.95046774407585 | epot = -22.1710588414062 | etot = -17.4312706096239 +537000 ekin = 2.84547413963846 | erot = 2.6235440651257 | epot = -22.0792539675812 | etot = -16.610235762817 +538000 ekin = 2.67615418297317 | erot = 2.08962546790895 | epot = -21.9560559397441 | etot = -17.190276288862 +539000 ekin = 2.73041224389434 | erot = 2.35761678189143 | epot = -22.0360310245606 | etot = -16.9480019987748 +540000 ekin = 2.45513520817505 | erot = 2.4980712479617 | epot = -22.1997448500024 | etot = -17.2465383938656 +541000 ekin = 3.48268229748523 | erot = 2.77797330372245 | epot = -22.2939060084685 | etot = -16.0332504072608 +542000 ekin = 2.48960436886327 | erot = 2.87332479229809 | epot = -22.3004887690915 | etot = -16.9375596079301 +543000 ekin = 2.34699181381528 | erot = 2.86167842257193 | epot = -22.3027783678197 | etot = -17.0941081314325 +544000 ekin = 2.22918134297116 | erot = 1.4682792461716 | epot = -22.2757921511235 | etot = -18.5783315619807 +545000 ekin = 2.45393652663684 | erot = 2.14178562937392 | epot = -22.2696521197313 | etot = -17.6739299637206 +546000 ekin = 1.98434977645849 | erot = 2.24144093113159 | epot = -22.232171992891 | etot = -18.0063812853009 +547000 ekin = 2.56230350196472 | erot = 1.8957462591202 | epot = -22.2013923967025 | etot = -17.7433426356176 +548000 ekin = 1.72907614338158 | erot = 1.64127030305735 | epot = -22.1897325934373 | etot = -18.8193861469984 +549000 ekin = 1.95696682165776 | erot = 2.64539988943055 | epot = -22.3281210018679 | etot = -17.7257542907796 +550000 ekin = 1.80672944936439 | erot = 1.58554489058937 | epot = -22.4379557312283 | etot = -19.0456813912745 +551000 ekin = 2.19785864069661 | erot = 2.26344341600386 | epot = -22.4944444264338 | etot = -18.0331423697333 +552000 ekin = 2.074442528674 | erot = 2.49246441473273 | epot = -22.5313734934249 | etot = -17.9644665500182 +553000 ekin = 2.94841939583913 | erot = 2.1230978630074 | epot = -22.5870982488507 | etot = -17.5155809900042 +554000 ekin = 2.86687820100223 | erot = 1.9428729838172 | epot = -22.755332978123 | etot = -17.9455817933036 +555000 ekin = 2.43102414091851 | erot = 2.28708167460996 | epot = -22.8409516497233 | etot = -18.1228458341949 +556000 ekin = 2.31020008885682 | erot = 2.55815314755913 | epot = -22.8777743355338 | etot = -18.0094210991179 +557000 ekin = 2.81359485404958 | erot = 1.42586137655665 | epot = -22.93912738 | etot = -18.6996711493938 +558000 ekin = 2.7970970853355 | erot = 1.99545051650404 | epot = -22.9823826800611 | etot = -18.1898350782216 +559000 ekin = 3.34842854089643 | erot = 2.30939572175805 | epot = -23.0558646505447 | etot = -17.3980403878902 +560000 ekin = 3.12583165184862 | erot = 2.33613566970363 | epot = -23.0537007225862 | etot = -17.591733401034 +561000 ekin = 2.9127609673679 | erot = 2.07459481236913 | epot = -22.982260765434 | etot = -17.994904985697 +562000 ekin = 3.33017095598494 | erot = 2.52215992853225 | epot = -22.8889363116257 | etot = -17.0366054271086 +563000 ekin = 2.70200701416854 | erot = 1.64770113379199 | epot = -22.8712722594835 | etot = -18.521564111523 +564000 ekin = 2.82953631474813 | erot = 2.52900560163798 | epot = -22.8387855460795 | etot = -17.4802436296934 +565000 ekin = 2.67999888917708 | erot = 2.05091800967453 | epot = -22.7937507048715 | etot = -18.0628338060199 +566000 ekin = 2.32986557500305 | erot = 2.16379904557213 | epot = -22.8028233873669 | etot = -18.3091587667917 +567000 ekin = 1.92319601586312 | erot = 2.83258522428556 | epot = -22.7588270107033 | etot = -18.0030457705546 +568000 ekin = 2.1767237164987 | erot = 2.23391201707386 | epot = -22.7857243432792 | etot = -18.3750886097066 +569000 ekin = 2.44197408396629 | erot = 2.6515953630557 | epot = -22.7197314796374 | etot = -17.6261620326154 +570000 ekin = 2.43177406209051 | erot = 1.89764945519458 | epot = -22.6963472615904 | etot = -18.3669237443054 +571000 ekin = 2.86160521289847 | erot = 2.96804382024775 | epot = -22.6961835038031 | etot = -16.8665344706569 +572000 ekin = 1.92662919536387 | erot = 3.79135909534691 | epot = -22.6587081618987 | etot = -16.940719871188 +573000 ekin = 2.40137439242946 | erot = 2.29982613356341 | epot = -22.6365074046858 | etot = -17.935306878693 +574000 ekin = 1.68882589350908 | erot = 2.3209740449249 | epot = -22.6783832960445 | etot = -18.6685833576105 +575000 ekin = 1.85490665091732 | erot = 1.8564080891142 | epot = -22.7444448136904 | etot = -19.0331300736588 +576000 ekin = 3.24775679594035 | erot = 2.9556926821431 | epot = -22.6991990620437 | etot = -16.4957495839603 +577000 ekin = 2.89423151645282 | erot = 2.87486712706735 | epot = -22.628436560802 | etot = -16.8593379172818 +578000 ekin = 2.4046091667757 | erot = 2.78216711024699 | epot = -22.4348874817265 | etot = -17.2481112047039 +579000 ekin = 2.40580528046576 | erot = 1.9955781448253 | epot = -22.288913673667 | etot = -17.887530248376 +580000 ekin = 2.69817090358906 | erot = 1.94741864170502 | epot = -22.1754486864787 | etot = -17.5298591411846 +581000 ekin = 2.06309668646281 | erot = 2.97621367011722 | epot = -22.0670098600828 | etot = -17.0276995035027 +582000 ekin = 2.33869527454826 | erot = 3.07898324506955 | epot = -21.9478320300713 | etot = -16.5301535104535 +583000 ekin = 2.23428959741495 | erot = 2.68476693088864 | epot = -21.837983720672 | etot = -16.9189271923684 +584000 ekin = 2.94321016295282 | erot = 2.59995039730549 | epot = -21.7517635625832 | etot = -16.2086030023248 +585000 ekin = 2.36063475490835 | erot = 2.49112677628938 | epot = -21.7173359488816 | etot = -16.8655744176839 +586000 ekin = 3.56583702163525 | erot = 2.02487858259688 | epot = -21.7707868137138 | etot = -16.1800712094817 +587000 ekin = 3.53727585853243 | erot = 1.9725893265202 | epot = -21.7665121756112 | etot = -16.2566469905585 +588000 ekin = 2.82339556293757 | erot = 1.59340504807046 | epot = -21.7545319340972 | etot = -17.3377313230892 +589000 ekin = 2.31627310139818 | erot = 2.20582604523299 | epot = -21.8199173705563 | etot = -17.2978182239252 +590000 ekin = 2.57616671531331 | erot = 1.72768273328208 | epot = -21.8427138199642 | etot = -17.5388643713688 +591000 ekin = 1.91473306171853 | erot = 3.80604384238379 | epot = -21.9351393124187 | etot = -16.2143624083164 +592000 ekin = 2.11222958764659 | erot = 2.84208333850205 | epot = -21.9639458839076 | etot = -17.0096329577589 +593000 ekin = 1.66462149590471 | erot = 2.46217253451014 | epot = -21.9921445323971 | etot = -17.8653505019822 +594000 ekin = 1.86314045588476 | erot = 2.37275936142268 | epot = -22.1149191228505 | etot = -17.879019305543 +595000 ekin = 1.6397125755004 | erot = 2.1497024679856 | epot = -22.2960530768755 | etot = -18.5066380333895 +596000 ekin = 1.86247376576131 | erot = 1.5693809542787 | epot = -22.4014957466218 | etot = -18.9696410265818 +597000 ekin = 2.210739014067 | erot = 2.3087175693751 | epot = -22.4599242604733 | etot = -17.9404676770312 +598000 ekin = 1.8660134932493 | erot = 3.02311727399809 | epot = -22.5165298316334 | etot = -17.627399064386 +599000 ekin = 2.86271635930755 | erot = 2.19928854437227 | epot = -22.536599708025 | etot = -17.4745948043452 +600000 ekin = 2.65062163067179 | erot = 2.14533898812782 | epot = -22.4620537969303 | etot = -17.6660931781307 +601000 ekin = 2.97018864875202 | erot = 3.19824090103877 | epot = -22.3271949752462 | etot = -16.1587654254554 +602000 ekin = 2.93416893709001 | erot = 2.68627449040958 | epot = -22.2245183728173 | etot = -16.6040749453177 +603000 ekin = 2.5987545006459 | erot = 2.71301833029982 | epot = -22.1705323477201 | etot = -16.8587595167744 +604000 ekin = 1.79059859762797 | erot = 2.11515305424796 | epot = -22.1931056020217 | etot = -18.2873539501458 +605000 ekin = 1.82914051863723 | erot = 2.27656979248766 | epot = -22.2183915784731 | etot = -18.1126812673482 +606000 ekin = 2.33864125390345 | erot = 2.204164937778 | epot = -22.1617656383863 | etot = -17.6189594467048 +607000 ekin = 2.72666217259876 | erot = 2.97710334336218 | epot = -22.1572786906588 | etot = -16.4535131746978 +608000 ekin = 2.45226937954678 | erot = 2.41232790919959 | epot = -22.1263051367364 | etot = -17.2617078479901 +609000 ekin = 1.91032127854288 | erot = 2.62712516529567 | epot = -22.0127581830193 | etot = -17.4753117391807 +610000 ekin = 3.01319055031108 | erot = 2.17098104720965 | epot = -21.930499629869 | etot = -16.7463280323483 +611000 ekin = 2.44410994437293 | erot = 2.75159061185424 | epot = -21.9258193850468 | etot = -16.7301188288197 +612000 ekin = 2.50271115837174 | erot = 2.16817640692169 | epot = -21.9676183236645 | etot = -17.2967307583711 +613000 ekin = 3.01842230632868 | erot = 2.12784419676567 | epot = -22.0277467117807 | etot = -16.8814802086864 +614000 ekin = 2.25331711369829 | erot = 2.99334048390158 | epot = -22.0701464667307 | etot = -16.8234888691309 +615000 ekin = 1.66376443031995 | erot = 2.63613776051569 | epot = -21.9985978951916 | etot = -17.698695704356 +616000 ekin = 1.89454248699046 | erot = 2.87318355169532 | epot = -22.0041678369046 | etot = -17.2364417982189 +617000 ekin = 2.14789714287838 | erot = 2.51249074123957 | epot = -22.0251474680604 | etot = -17.3647595839425 +618000 ekin = 3.11174934178844 | erot = 2.74374306269141 | epot = -21.980284295602 | etot = -16.1247918911221 +619000 ekin = 3.41036213968179 | erot = 2.10616794159728 | epot = -21.9557959924962 | etot = -16.4392659112171 +620000 ekin = 4.28430989238205 | erot = 2.19572475327593 | epot = -21.9033881020935 | etot = -15.4233534564355 +621000 ekin = 3.095687767491 | erot = 2.55794040804605 | epot = -21.8286763731363 | etot = -16.1750481975993 +622000 ekin = 2.76030419206697 | erot = 2.60754397958254 | epot = -21.7459002641757 | etot = -16.3780520925262 +623000 ekin = 2.87269212022169 | erot = 2.90401311950186 | epot = -21.5853226709315 | etot = -15.8086174312079 +624000 ekin = 2.01889500087932 | erot = 3.41825755609791 | epot = -21.4095311686242 | etot = -15.972378611647 +625000 ekin = 2.87966631754697 | erot = 2.69115421564283 | epot = -21.2859406043045 | etot = -15.7151200711147 +626000 ekin = 2.56087279949319 | erot = 2.15801254335177 | epot = -21.2329175358055 | etot = -16.5140321929606 +627000 ekin = 2.30197939613517 | erot = 2.40176668957967 | epot = -21.2932794652839 | etot = -16.589533379569 +628000 ekin = 2.23988628353727 | erot = 2.75332535542195 | epot = -21.4558642198861 | etot = -16.4626525809268 +629000 ekin = 2.20891060851904 | erot = 1.97036896055006 | epot = -21.6109313731644 | etot = -17.4316518040953 +630000 ekin = 2.48711004105954 | erot = 2.14055508379566 | epot = -21.6286281269545 | etot = -17.0009630020993 +631000 ekin = 2.05035510102044 | erot = 1.78519131042561 | epot = -21.633635046353 | etot = -17.798088634907 +632000 ekin = 1.65439924450982 | erot = 3.28310987077496 | epot = -21.6999899301469 | etot = -16.7624808148621 +633000 ekin = 2.34657988531209 | erot = 2.34109631044869 | epot = -21.8317647703271 | etot = -17.1440885745664 +634000 ekin = 2.31570267703931 | erot = 2.471293173825 | epot = -21.8814211467029 | etot = -17.0944252958386 +635000 ekin = 1.99068848818427 | erot = 3.35493927676214 | epot = -21.9111632351734 | etot = -16.565535470227 +636000 ekin = 2.5015676385862 | erot = 2.48847742334419 | epot = -21.8752689055209 | etot = -16.8852238435905 +637000 ekin = 2.76558055064046 | erot = 2.80410341825293 | epot = -21.7874464522772 | etot = -16.2177624833838 +638000 ekin = 2.45488734924466 | erot = 2.81516363335622 | epot = -21.897362338598 | etot = -16.6273113559971 +639000 ekin = 1.89221088715375 | erot = 2.13319565970052 | epot = -21.932098303477 | etot = -17.9066917566227 +640000 ekin = 2.12173400886946 | erot = 3.32302167857403 | epot = -21.8808288554836 | etot = -16.4360731680401 +641000 ekin = 2.09554541112562 | erot = 2.23098450754968 | epot = -21.9203390995502 | etot = -17.5938091808749 +642000 ekin = 2.28696138506763 | erot = 2.67378976619349 | epot = -21.9723604262128 | etot = -17.0116092749517 +643000 ekin = 2.74450005384908 | erot = 2.20403941809548 | epot = -21.9235240791533 | etot = -16.9749846072088 +644000 ekin = 2.87909523138453 | erot = 3.40688779630214 | epot = -21.9417833997402 | etot = -15.6558003720535 +645000 ekin = 2.38284095628021 | erot = 2.10846397463902 | epot = -21.8306349073152 | etot = -17.339329976396 +646000 ekin = 2.68568471833193 | erot = 1.8085210536706 | epot = -21.6853054888873 | etot = -17.1910997168848 +647000 ekin = 2.44462012552757 | erot = 2.00446720103467 | epot = -21.4974635292911 | etot = -17.0483762027288 +648000 ekin = 2.22150753159449 | erot = 1.69679185313772 | epot = -21.5947311257684 | etot = -17.6764317410362 +649000 ekin = 2.55943952639507 | erot = 1.77203724563615 | epot = -22.016770390185 | etot = -17.6852936181538 +650000 ekin = 2.7234725572106 | erot = 2.20418229003755 | epot = -22.1594214535889 | etot = -17.2317666063407 +651000 ekin = 2.25383373914402 | erot = 3.26326768595798 | epot = -22.2274805933885 | etot = -16.7103791682865 +652000 ekin = 2.35810253390822 | erot = 2.29591208392313 | epot = -22.2332195197311 | etot = -17.5792049018997 +653000 ekin = 2.06421004499471 | erot = 2.1417184547457 | epot = -22.2265612208312 | etot = -18.0206327210908 +654000 ekin = 2.30460304373657 | erot = 1.85567946278894 | epot = -22.2521914868228 | etot = -18.0919089802973 +655000 ekin = 2.11188824015111 | erot = 1.79072614414006 | epot = -22.2262193909715 | etot = -18.3236050066803 +656000 ekin = 2.44561836830367 | erot = 2.32567811025775 | epot = -22.1872376286341 | etot = -17.4159411500727 +657000 ekin = 2.45751083141108 | erot = 2.86439216413734 | epot = -22.1805503246548 | etot = -16.8586473291064 +658000 ekin = 2.49955432693124 | erot = 2.85472680235227 | epot = -22.1390040132353 | etot = -16.7847228839518 +659000 ekin = 3.37980090980363 | erot = 2.77552992994233 | epot = -21.9898923341708 | etot = -15.8345614944249 +660000 ekin = 2.6941462621918 | erot = 1.99094454704574 | epot = -21.839770569098 | etot = -17.1546797598605 +661000 ekin = 2.21049176877594 | erot = 2.52393650500608 | epot = -21.6857326790217 | etot = -16.9513044052397 +662000 ekin = 2.06962867519899 | erot = 2.53976085175021 | epot = -21.6239147287108 | etot = -17.0145252017616 +663000 ekin = 2.27770295544224 | erot = 2.30124717941155 | epot = -21.5870186127932 | etot = -17.0080684779394 +664000 ekin = 2.39061717453214 | erot = 1.87616423363735 | epot = -21.4930500427881 | etot = -17.2262686346187 +665000 ekin = 2.66924405123179 | erot = 2.29240983153227 | epot = -21.4402310096658 | etot = -16.4785771269017 +666000 ekin = 1.66318176263893 | erot = 2.30827907651666 | epot = -21.3477804932103 | etot = -17.3763196540548 +667000 ekin = 1.65573830146343 | erot = 2.8261361193353 | epot = -21.2651811028886 | etot = -16.7833066820899 +668000 ekin = 2.50126196238916 | erot = 3.29062396521939 | epot = -21.1310768281354 | etot = -15.3391909005269 +669000 ekin = 1.61008562219097 | erot = 2.65727107854378 | epot = -21.0513800034042 | etot = -16.7840233026694 +670000 ekin = 2.21851826153844 | erot = 2.60770568109394 | epot = -20.9727942140714 | etot = -16.146570271439 +671000 ekin = 2.25905318343359 | erot = 2.15965495575029 | epot = -20.920836534986 | etot = -16.5021283958021 +672000 ekin = 1.93426342346647 | erot = 1.65365047668441 | epot = -20.8333028169839 | etot = -17.245388916833 +673000 ekin = 1.880896686753 | erot = 2.07483128120029 | epot = -20.79952620348 | etot = -16.8437982355267 +674000 ekin = 2.06783468057301 | erot = 2.16234064938726 | epot = -20.8176950919606 | etot = -16.5875197620003 +675000 ekin = 2.03952283590142 | erot = 2.48129689359269 | epot = -20.8297865902612 | etot = -16.3089668607671 +676000 ekin = 2.44687523374789 | erot = 2.77932995735251 | epot = -20.8513819036485 | etot = -15.6251767125481 +677000 ekin = 2.18851088067448 | erot = 2.6192892566419 | epot = -20.8589021998565 | etot = -16.0511020625401 +678000 ekin = 2.13451298865477 | erot = 2.78742961560772 | epot = -20.7380850837789 | etot = -15.8161424795164 +679000 ekin = 2.15556981522704 | erot = 2.17593910434841 | epot = -20.629255081746 | etot = -16.2977461621706 +680000 ekin = 2.0771745141444 | erot = 2.68436897198806 | epot = -20.6512705044545 | etot = -15.889727018322 +681000 ekin = 2.16836766753576 | erot = 1.82666294843077 | epot = -20.7392652191906 | etot = -16.744234603224 +682000 ekin = 3.01810965188601 | erot = 2.39774897550361 | epot = -20.7185667085479 | etot = -15.3027080811583 +683000 ekin = 2.84169666492797 | erot = 2.09885122074905 | epot = -20.7261705834808 | etot = -15.7856226978037 +684000 ekin = 1.9625035286937 | erot = 2.99543980855394 | epot = -20.7697045673731 | etot = -15.8117612301254 +685000 ekin = 1.50086016290167 | erot = 2.04478648729578 | epot = -20.7788952528481 | etot = -17.2332486026506 +686000 ekin = 2.3009298353038 | erot = 2.55442118756325 | epot = -20.7673358731011 | etot = -15.9119848502341 +687000 ekin = 1.86053862979306 | erot = 2.84846934037481 | epot = -20.7009117540898 | etot = -15.9919037839219 +688000 ekin = 2.56859020075852 | erot = 2.23263295871676 | epot = -20.6563366249257 | etot = -15.8551134654504 +689000 ekin = 2.7493014170063 | erot = 2.68327386026116 | epot = -20.8092642099637 | etot = -15.3766889326963 +690000 ekin = 2.67477310841297 | erot = 2.52397256899153 | epot = -21.0730303416649 | etot = -15.8742846642604 +691000 ekin = 2.28465281003006 | erot = 2.52273866559282 | epot = -21.2401157605126 | etot = -16.4327242848897 +692000 ekin = 2.42087744380444 | erot = 3.24812320332686 | epot = -21.2665776826931 | etot = -15.5975770355618 +693000 ekin = 2.37642605279041 | erot = 2.99546830568891 | epot = -21.3330277418611 | etot = -15.9611333833818 +694000 ekin = 2.69750178365984 | erot = 2.53085866970816 | epot = -21.521485598392 | etot = -16.293125145024 +695000 ekin = 2.49230316198816 | erot = 1.18105864485318 | epot = -21.6959912399269 | etot = -18.0226294330856 +696000 ekin = 1.86075498586631 | erot = 1.46501529683133 | epot = -21.6808441671222 | etot = -18.3550738844245 +697000 ekin = 2.40460770445908 | erot = 2.10461647488794 | epot = -21.7143559347048 | etot = -17.2051317553578 +698000 ekin = 2.32098148261586 | erot = 1.91506962097515 | epot = -21.7787361369849 | etot = -17.5426850333939 +699000 ekin = 2.44943497732062 | erot = 2.56143482106644 | epot = -21.7638026578475 | etot = -16.7529328594605 +700000 ekin = 2.13119890669415 | erot = 2.28802336161954 | epot = -21.6714710604343 | etot = -17.2522487921206 +701000 ekin = 2.15013169314239 | erot = 2.18565847708907 | epot = -21.5488216255628 | etot = -17.2130314553313 +702000 ekin = 1.57482438035702 | erot = 1.99931097090508 | epot = -21.5047640382371 | etot = -17.930628686975 +703000 ekin = 2.08829522236785 | erot = 2.17557396869524 | epot = -21.5242713758434 | etot = -17.2604021847803 +704000 ekin = 2.82144699483839 | erot = 1.94479401958833 | epot = -21.5462466947694 | etot = -16.7800056803427 +705000 ekin = 2.81019786745821 | erot = 2.16662483548889 | epot = -21.497690476826 | etot = -16.5208677738789 +706000 ekin = 1.97639068263159 | erot = 2.31468002405233 | epot = -21.494117475981 | etot = -17.2030467692971 +707000 ekin = 1.90740387464487 | erot = 2.04436544372037 | epot = -21.5505486138142 | etot = -17.5987792954489 +708000 ekin = 2.4927128838246 | erot = 2.15829540621563 | epot = -21.5728746117359 | etot = -16.9218663216957 +709000 ekin = 2.89296518644075 | erot = 2.58120965850485 | epot = -21.6152997801578 | etot = -16.1411249352122 +710000 ekin = 2.18515172086139 | erot = 2.27924743097097 | epot = -21.5865916502444 | etot = -17.122192498412 +711000 ekin = 2.31589231212299 | erot = 1.40143925977899 | epot = -21.6089597508522 | etot = -17.8916281789502 +712000 ekin = 2.55835611026778 | erot = 2.27281573655802 | epot = -21.7227687229586 | etot = -16.8915968761328 +713000 ekin = 1.95615391137192 | erot = 2.3180685223896 | epot = -21.8059432402922 | etot = -17.5317208065307 +714000 ekin = 2.56238583099812 | erot = 2.10850361056242 | epot = -21.8681675013087 | etot = -17.1972780597481 +715000 ekin = 2.42321114653449 | erot = 3.74023135295615 | epot = -21.8498336266088 | etot = -15.6863911271181 +716000 ekin = 2.83316600532177 | erot = 2.84850242081136 | epot = -21.7640231598546 | etot = -16.0823547337214 +717000 ekin = 3.45113934412558 | erot = 3.20598462177201 | epot = -21.667790662391 | etot = -15.0106666964934 +718000 ekin = 3.10736232683018 | erot = 3.94031338601797 | epot = -21.5629179727886 | etot = -14.5152422599405 +719000 ekin = 2.38564322644681 | erot = 2.95089811755838 | epot = -21.5481188237003 | etot = -16.2115774796951 +720000 ekin = 2.22543420991222 | erot = 3.14305432696276 | epot = -21.5381615962024 | etot = -16.1696730593274 +721000 ekin = 1.71709109813907 | erot = 2.23939430363989 | epot = -21.4645851946691 | etot = -17.5080997928902 +722000 ekin = 1.93213958129581 | erot = 2.81573218276728 | epot = -21.4896847080113 | etot = -16.7418129439482 +723000 ekin = 2.3814534534689 | erot = 2.55666957995948 | epot = -21.4374887927968 | etot = -16.4993657593684 +724000 ekin = 1.74740284448188 | erot = 2.4555617568904 | epot = -21.4125175551609 | etot = -17.2095529537886 +725000 ekin = 2.29233638352032 | erot = 2.9526701477774 | epot = -21.4751392844086 | etot = -16.2301327531109 +726000 ekin = 1.63503646092182 | erot = 2.30649262262117 | epot = -21.5156851039584 | etot = -17.5741560204154 +727000 ekin = 2.46705454176008 | erot = 3.19802987014479 | epot = -21.5382715508196 | etot = -15.8731871389148 +728000 ekin = 2.21709576272191 | erot = 2.16616227421244 | epot = -21.5244744557248 | etot = -17.1412164187904 +729000 ekin = 1.89396537247993 | erot = 1.66596987620967 | epot = -21.5644109232526 | etot = -18.004475674563 +730000 ekin = 1.78155182892059 | erot = 2.15399661961713 | epot = -21.5594738957829 | etot = -17.6239254472452 +731000 ekin = 2.16713092512296 | erot = 2.96875570154118 | epot = -21.4952326145865 | etot = -16.3593459879223 +732000 ekin = 2.40927355189018 | erot = 2.27189990077002 | epot = -21.3831563581627 | etot = -16.7019829055024 +733000 ekin = 3.04824198143784 | erot = 2.57289903054807 | epot = -21.429005165309 | etot = -15.8078641533231 +734000 ekin = 2.36703883022855 | erot = 2.04468815017469 | epot = -21.4926214065432 | etot = -17.0808944261399 +735000 ekin = 2.13292788677937 | erot = 1.55097035487251 | epot = -21.5455592190822 | etot = -17.8616609774303 +736000 ekin = 2.13562110082196 | erot = 3.45795834862287 | epot = -21.6515763333194 | etot = -16.0579968838746 +737000 ekin = 1.73550703692746 | erot = 3.58781244645382 | epot = -21.6785680654269 | etot = -16.3552485820456 +738000 ekin = 2.01136680767019 | erot = 2.50533140705366 | epot = -21.7068415263434 | etot = -17.1901433116196 +739000 ekin = 1.85122466968333 | erot = 2.19323904324285 | epot = -21.7211705032462 | etot = -17.6767067903201 +740000 ekin = 2.84677298867337 | erot = 2.79086338446698 | epot = -21.7460997683893 | etot = -16.108463395249 +741000 ekin = 2.47281769013274 | erot = 2.90867674862121 | epot = -21.8038806031312 | etot = -16.4223861643772 +742000 ekin = 2.74212748781964 | erot = 3.26601844940295 | epot = -21.9417105639309 | etot = -15.9335646267083 +743000 ekin = 2.23337436613032 | erot = 3.20752099935254 | epot = -22.0769938861091 | etot = -16.6360985206262 +744000 ekin = 2.01007582963959 | erot = 3.79208398827071 | epot = -22.1581491314472 | etot = -16.3559893135369 +745000 ekin = 3.14168435406402 | erot = 2.32756039064277 | epot = -22.1552791709709 | etot = -16.6860344262642 +746000 ekin = 2.96147960587595 | erot = 2.64919778641529 | epot = -22.131657657659 | etot = -16.5209802653678 +747000 ekin = 2.31713973406909 | erot = 2.0538838502724 | epot = -22.1362115743712 | etot = -17.7651879900297 +748000 ekin = 2.36228107661837 | erot = 2.41530550223615 | epot = -22.1703943251347 | etot = -17.3928077462802 +749000 ekin = 2.07006713072585 | erot = 2.7743291960411 | epot = -22.1708421357978 | etot = -17.3264458090308 +750000 ekin = 1.65834656870048 | erot = 2.38415657369843 | epot = -22.2465520170919 | etot = -18.204048874693 +751000 ekin = 1.79302728344389 | erot = 2.827102160061 | epot = -22.3488339479635 | etot = -17.7287045044586 +752000 ekin = 1.35555517803007 | erot = 1.46019783589209 | epot = -22.4342877547318 | etot = -19.6185347408096 +753000 ekin = 1.88586262445723 | erot = 2.44014879801272 | epot = -22.3837690917336 | etot = -18.0577576692636 +754000 ekin = 1.74745498380874 | erot = 2.73612011854199 | epot = -22.2852965474798 | etot = -17.8017214451291 +755000 ekin = 2.39590781949902 | erot = 2.41019902787154 | epot = -22.2066358684386 | etot = -17.400529021068 +756000 ekin = 1.83745653598818 | erot = 2.79024351605605 | epot = -22.133592240187 | etot = -17.5058921881428 +757000 ekin = 1.97281200687049 | erot = 2.57792722235948 | epot = -22.0604464398181 | etot = -17.5097072105881 +758000 ekin = 1.18945619136922 | erot = 2.72372183682492 | epot = -21.9899494795137 | etot = -18.0767714513196 +759000 ekin = 2.16230453116658 | erot = 1.39722896511084 | epot = -22.0003304659983 | etot = -18.4407969697208 +760000 ekin = 2.57253050230035 | erot = 2.33269711137819 | epot = -22.0357457302398 | etot = -17.1305181165612 +761000 ekin = 2.08545216810511 | erot = 2.24940559703297 | epot = -22.1132097744113 | etot = -17.7783520092733 +762000 ekin = 2.13509249172209 | erot = 1.66078369856518 | epot = -22.1380840935026 | etot = -18.3422079032154 +763000 ekin = 2.42851727622128 | erot = 3.36016749294484 | epot = -22.2079173436287 | etot = -16.4192325744626 +764000 ekin = 2.84703530894743 | erot = 2.79172375883345 | epot = -22.2143624032421 | etot = -16.5756033354612 +765000 ekin = 1.81325658345262 | erot = 2.77448180912351 | epot = -22.1194010453623 | etot = -17.5316626527862 +766000 ekin = 2.64831101430988 | erot = 2.3138164970859 | epot = -21.9919179324216 | etot = -17.0297904210258 +767000 ekin = 2.58949745571041 | erot = 2.86718473216884 | epot = -21.9087370669524 | etot = -16.4520548790732 +768000 ekin = 1.86313167956692 | erot = 2.78552244417217 | epot = -21.9381577980074 | etot = -17.2895036742683 +769000 ekin = 2.40162376419982 | erot = 2.31402374045875 | epot = -22.0373843590672 | etot = -17.3217368544087 +770000 ekin = 2.49146487205159 | erot = 3.23101926076328 | epot = -22.1439576198693 | etot = -16.4214734870544 +771000 ekin = 2.33226337742861 | erot = 2.27787220200643 | epot = -22.1812213688414 | etot = -17.5710857894063 +772000 ekin = 2.28990016215835 | erot = 2.99389364569332 | epot = -22.2765115340955 | etot = -16.9927177262439 +773000 ekin = 2.23002457595115 | erot = 1.82240115552767 | epot = -22.3379686916384 | etot = -18.2855429601596 +774000 ekin = 2.82350297312971 | erot = 2.21054815770298 | epot = -22.331524297742 | etot = -17.2974731669093 +775000 ekin = 1.82305982105504 | erot = 1.87100336542221 | epot = -22.2729891281483 | etot = -18.578925941671 +776000 ekin = 1.39169167990077 | erot = 3.16027505319296 | epot = -22.2459295451276 | etot = -17.6939628120339 +777000 ekin = 1.6265637770548 | erot = 2.80881827044756 | epot = -22.1611617112313 | etot = -17.7257796637289 +778000 ekin = 1.49436478903862 | erot = 2.24161236856226 | epot = -22.1732646444852 | etot = -18.4372874868843 +779000 ekin = 1.88107404119766 | erot = 1.90732846459751 | epot = -22.2125828989308 | etot = -18.4241803931357 +780000 ekin = 1.70209634464211 | erot = 2.30515299210351 | epot = -22.2800747799124 | etot = -18.2728254431668 +781000 ekin = 2.12615575710868 | erot = 2.5606535839807 | epot = -22.3657963731658 | etot = -17.6789870320765 +782000 ekin = 2.60319344794517 | erot = 1.9571688066736 | epot = -22.278889588664 | etot = -17.7185273340452 +783000 ekin = 2.19489638548848 | erot = 2.9003350616753 | epot = -22.2004563501245 | etot = -17.1052249029607 +784000 ekin = 2.84914111009349 | erot = 2.24051018422878 | epot = -22.2093010900996 | etot = -17.1196497957773 +785000 ekin = 3.14240765153577 | erot = 2.92860772919915 | epot = -22.2500274240077 | etot = -16.1790120432728 +786000 ekin = 2.83372300736036 | erot = 3.44593690351849 | epot = -22.2923595270367 | etot = -16.0126996161579 +787000 ekin = 2.41074903520556 | erot = 3.01381650302092 | epot = -22.2329745868673 | etot = -16.8084090486408 +788000 ekin = 1.99557665602945 | erot = 2.01600225895996 | epot = -22.1996915458458 | etot = -18.1881126308564 +789000 ekin = 2.46258971641133 | erot = 2.27406771625316 | epot = -22.1314921413931 | etot = -17.3948347087286 +790000 ekin = 3.5794195002921 | erot = 2.82440864812442 | epot = -22.0691321886934 | etot = -15.6653040402769 +791000 ekin = 3.1240271028451 | erot = 2.42401718962737 | epot = -22.0808685046086 | etot = -16.5328242121361 +792000 ekin = 3.95429056548242 | erot = 1.97241939137157 | epot = -22.0156932891881 | etot = -16.0889833323341 +793000 ekin = 2.26828416500901 | erot = 2.58677202552917 | epot = -21.9219598803777 | etot = -17.0669036898395 +794000 ekin = 2.16106559150924 | erot = 2.44310931274122 | epot = -21.7619518452423 | etot = -17.1577769409919 +795000 ekin = 1.62519700428841 | erot = 2.41826691867446 | epot = -21.6012749849542 | etot = -17.5578110619913 +796000 ekin = 2.18377144801669 | erot = 2.13093440679001 | epot = -21.4820337714693 | etot = -17.1673279166626 +797000 ekin = 1.81427862345353 | erot = 1.99534051513419 | epot = -21.4739195915569 | etot = -17.6643004529692 +798000 ekin = 2.2201219513299 | erot = 2.51363796316553 | epot = -21.5008270155092 | etot = -16.7670671010138 +799000 ekin = 1.88984581553595 | erot = 2.87047971528298 | epot = -21.4708608053325 | etot = -16.7105352745136 +800000 ekin = 2.14235800297794 | erot = 2.35196377273805 | epot = -21.3792596865246 | etot = -16.8849379108086 +801000 ekin = 1.84302686949433 | erot = 1.65480855802629 | epot = -21.2211741734437 | etot = -17.7233387459231 +802000 ekin = 2.20305615004888 | erot = 2.22355768328245 | epot = -21.1073599995259 | etot = -16.6807461661946 +803000 ekin = 2.64836814873033 | erot = 1.90761871804858 | epot = -21.0752041885471 | etot = -16.5192173217682 +804000 ekin = 2.34495845479317 | erot = 2.89112045330492 | epot = -21.0176734836814 | etot = -15.7815945755833 +805000 ekin = 1.79915640284781 | erot = 2.71685844764875 | epot = -20.8858433761952 | etot = -16.3698285256987 +806000 ekin = 1.74992507845556 | erot = 2.08517047523252 | epot = -20.8503301901419 | etot = -17.0152346364538 +807000 ekin = 1.57172452594494 | erot = 1.70422569898767 | epot = -20.9092333967053 | etot = -17.6332831717727 +808000 ekin = 2.08106901002531 | erot = 2.4036706521883 | epot = -20.9858691795981 | etot = -16.5011295173845 +809000 ekin = 2.61736488835992 | erot = 1.51251405170843 | epot = -20.9790910298502 | etot = -16.8492120897819 +810000 ekin = 3.07344763503492 | erot = 2.65428122600395 | epot = -20.896297890317 | etot = -15.1685690292781 +811000 ekin = 3.028899831017 | erot = 3.61686315729187 | epot = -20.939661602879 | etot = -14.2938986145701 +812000 ekin = 2.13832655324419 | erot = 2.7919099294265 | epot = -21.0260005012597 | etot = -16.095764018589 +813000 ekin = 2.19077235410927 | erot = 3.16158040032406 | epot = -21.2169108164964 | etot = -15.8645580620631 +814000 ekin = 1.70775111413747 | erot = 2.98436840501864 | epot = -21.3089511890131 | etot = -16.6168316698569 +815000 ekin = 2.14630779714624 | erot = 2.27335416843263 | epot = -21.3099230783927 | etot = -16.8902611128138 +816000 ekin = 2.70331501775258 | erot = 1.53093796189124 | epot = -21.3384418834226 | etot = -17.1041889037788 +817000 ekin = 2.55738086811903 | erot = 2.58558173150041 | epot = -21.4691891608916 | etot = -16.3262265612722 +818000 ekin = 2.27829786328906 | erot = 2.26089725682103 | epot = -21.5162183667694 | etot = -16.9770232466593 +819000 ekin = 2.10478260130361 | erot = 3.02380855832961 | epot = -21.5292309310153 | etot = -16.4006397713821 +820000 ekin = 2.50608188233135 | erot = 2.71783485224719 | epot = -21.5036816055507 | etot = -16.2797648709722 +821000 ekin = 2.62609848062629 | erot = 2.55164634943844 | epot = -21.478766185164 | etot = -16.3010213550993 +822000 ekin = 3.63941681915299 | erot = 2.20246894917129 | epot = -21.4688230156577 | etot = -15.6269372473334 +823000 ekin = 3.58953515450024 | erot = 2.73556206545619 | epot = -21.4650227341943 | etot = -15.1399255142378 +824000 ekin = 4.11304720722591 | erot = 3.2917459513548 | epot = -21.4062011377905 | etot = -14.0014079792098 +825000 ekin = 2.90620097853796 | erot = 3.46409084826251 | epot = -21.2436944546109 | etot = -14.8734026278105 +826000 ekin = 1.72188438195169 | erot = 1.97028277378148 | epot = -21.0473904580338 | etot = -17.3552233023007 +827000 ekin = 1.9124069409458 | erot = 2.55760488338657 | epot = -20.9206700763425 | etot = -16.4506582520101 +828000 ekin = 2.38145056979363 | erot = 2.55544957149182 | epot = -20.8204865756543 | etot = -15.8835864343689 +829000 ekin = 2.24733826946605 | erot = 1.78474837345228 | epot = -20.7084449579388 | etot = -16.6763583150204 +830000 ekin = 2.52795893691035 | erot = 2.34146724282711 | epot = -20.5883731027638 | etot = -15.7189469230264 +831000 ekin = 2.68310001004752 | erot = 2.07407005901145 | epot = -20.4364451382899 | etot = -15.679275069231 +832000 ekin = 2.6732342426401 | erot = 2.02167788192499 | epot = -20.3691783993746 | etot = -15.6742662748095 +833000 ekin = 2.55071664949192 | erot = 2.59972899624767 | epot = -20.3036213925319 | etot = -15.1531757467923 +834000 ekin = 2.87089088359563 | erot = 2.32463192225235 | epot = -20.2984653371648 | etot = -15.1029425313168 +835000 ekin = 2.77558903596269 | erot = 2.73757154391999 | epot = -20.4022293845421 | etot = -14.8890688046595 +836000 ekin = 2.57713146919653 | erot = 2.85322310545496 | epot = -20.5403137141641 | etot = -15.1099591395126 +837000 ekin = 1.78075406754283 | erot = 1.97503243561096 | epot = -20.5889142070484 | etot = -16.8331277038946 +838000 ekin = 1.98032617531701 | erot = 2.7982946707394 | epot = -20.6049667376349 | etot = -15.8263458915785 +839000 ekin = 2.0003179521848 | erot = 2.70198331564815 | epot = -20.5921495833285 | etot = -15.8898483154955 +840000 ekin = 1.70031236242703 | erot = 2.95685689490568 | epot = -20.6678372916037 | etot = -16.010668034271 +841000 ekin = 2.77705100359315 | erot = 2.84742847205069 | epot = -20.7929304121763 | etot = -15.1684509365325 +842000 ekin = 2.54393458307436 | erot = 2.87172695192627 | epot = -20.8173418291016 | etot = -15.401680294101 +843000 ekin = 2.00273625390939 | erot = 2.63437491598434 | epot = -20.8053999188197 | etot = -16.1682887489259 +844000 ekin = 1.52900749569349 | erot = 1.92882434140971 | epot = -20.8427655387949 | etot = -17.3849337016917 +845000 ekin = 2.27176799938834 | erot = 2.308436365406 | epot = -20.9384881501645 | etot = -16.3582837853702 +846000 ekin = 2.06718804989496 | erot = 2.33108662324981 | epot = -21.008503215967 | etot = -16.6102285428222 +847000 ekin = 2.457310325364 | erot = 2.64112097293887 | epot = -20.9624761048838 | etot = -15.8640448065809 +848000 ekin = 2.13894899278459 | erot = 1.46487099434192 | epot = -20.9909626022984 | etot = -17.3871426151719 +849000 ekin = 2.0007946308419 | erot = 2.48568109050424 | epot = -20.9995492646628 | etot = -16.5130735433167 +850000 ekin = 2.54186297995285 | erot = 2.66929613872204 | epot = -20.9906717645298 | etot = -15.7795126458549 +851000 ekin = 2.16443404123472 | erot = 2.92830981454153 | epot = -20.9932718794597 | etot = -15.9005280236835 +852000 ekin = 2.48255398040851 | erot = 2.46238001266592 | epot = -21.018749118108 | etot = -16.0738151250336 +853000 ekin = 2.41541467016921 | erot = 2.97520224443385 | epot = -20.9598722543997 | etot = -15.5692553397966 +854000 ekin = 2.35150751079563 | erot = 2.85453387569363 | epot = -20.8693696367608 | etot = -15.6633282502715 +855000 ekin = 2.36749640703667 | erot = 2.0675340835823 | epot = -20.8980197782034 | etot = -16.4629892875844 +856000 ekin = 2.52164598863741 | erot = 2.75265020302047 | epot = -20.800830948998 | etot = -15.5265347573401 +857000 ekin = 2.55862872070476 | erot = 3.03030828592914 | epot = -20.6910887919773 | etot = -15.1021517853434 +858000 ekin = 3.12628251408762 | erot = 2.1455460426107 | epot = -20.6394579492303 | etot = -15.367629392532 +859000 ekin = 2.91259413572113 | erot = 2.23773675238284 | epot = -20.6611486479508 | etot = -15.5108177598468 +860000 ekin = 2.88318377110752 | erot = 1.51972062646443 | epot = -20.6828066069552 | etot = -16.2799022093833 +861000 ekin = 2.33529167415754 | erot = 2.85116617791259 | epot = -20.6796212139896 | etot = -15.4931633619195 +862000 ekin = 3.06091745354043 | erot = 1.86960550588563 | epot = -20.7257485328209 | etot = -15.7952255733949 +863000 ekin = 2.88295223464283 | erot = 1.77743902656171 | epot = -20.8340328987095 | etot = -16.173641637505 +864000 ekin = 2.95602292127633 | erot = 2.6505641071531 | epot = -21.016295456145 | etot = -15.4097084277156 +865000 ekin = 3.3172549369506 | erot = 2.24347319046513 | epot = -21.1441095096619 | etot = -15.5833813822461 +866000 ekin = 2.8446879555804 | erot = 3.16802464112883 | epot = -21.2275167371632 | etot = -15.214804140454 +867000 ekin = 2.74149808612435 | erot = 3.09628634794253 | epot = -21.2140642048229 | etot = -15.376279770756 +868000 ekin = 2.19141484864809 | erot = 2.23765996064101 | epot = -21.1661691183494 | etot = -16.7370943090603 +869000 ekin = 2.92726848075923 | erot = 2.49663936074752 | epot = -21.1109612585256 | etot = -15.6870534170189 +870000 ekin = 2.47986538741064 | erot = 2.11907230969515 | epot = -21.0900293946685 | etot = -16.4910916975627 +871000 ekin = 2.18342640526418 | erot = 2.37474045896628 | epot = -20.9804914418025 | etot = -16.422324577572 +872000 ekin = 1.52873571215978 | erot = 2.08908078804674 | epot = -20.9343176993392 | etot = -17.3165011991327 +873000 ekin = 1.39281578471524 | erot = 2.29034780878957 | epot = -21.0007866828842 | etot = -17.3176230893794 +874000 ekin = 1.40786554880768 | erot = 2.77007970032348 | epot = -21.160084274243 | etot = -16.9821390251118 +875000 ekin = 1.18320018517441 | erot = 2.7305884288351 | epot = -21.2959059488291 | etot = -17.3821173348196 +876000 ekin = 1.8300189393038 | erot = 2.99586941144887 | epot = -21.3298635968753 | etot = -16.5039752461226 +877000 ekin = 2.38032906471076 | erot = 2.03722695211227 | epot = -21.4152790752831 | etot = -16.99772305846 +878000 ekin = 2.1293851684127 | erot = 1.75666654131943 | epot = -21.412657760354 | etot = -17.5266060506219 +879000 ekin = 2.23837299177368 | erot = 2.71307243504657 | epot = -21.4006541150457 | etot = -16.4492086882254 +880000 ekin = 2.68032631557358 | erot = 2.78439945590096 | epot = -21.4462782448912 | etot = -15.9815524734167 +881000 ekin = 2.86810525851389 | erot = 2.35959915589952 | epot = -21.4314549447334 | etot = -16.20375053032 +882000 ekin = 2.33172283615115 | erot = 2.17176020371467 | epot = -21.369535469283 | etot = -16.8660524294172 +883000 ekin = 2.36331150998289 | erot = 1.97634374053966 | epot = -21.1748990104138 | etot = -16.8352437598913 +884000 ekin = 2.53782271833829 | erot = 2.25243670168427 | epot = -21.0795767771653 | etot = -16.2893173571427 +885000 ekin = 2.86057103069745 | erot = 2.27462544190307 | epot = -21.0782171958267 | etot = -15.9430207232262 +886000 ekin = 3.17034195996096 | erot = 1.74832646729409 | epot = -21.1280719510453 | etot = -16.2094035237903 +887000 ekin = 2.66023408534638 | erot = 2.49426802108016 | epot = -21.1909579488462 | etot = -16.0364558424197 +888000 ekin = 2.14156056158802 | erot = 2.83065920295552 | epot = -21.2749898508176 | etot = -16.302770086274 +889000 ekin = 2.13776380125426 | erot = 2.19994227158624 | epot = -21.1902576201104 | etot = -16.8525515472699 +890000 ekin = 1.76446650263826 | erot = 2.97354753014624 | epot = -21.2518724314555 | etot = -16.513858398671 +891000 ekin = 1.64433607192947 | erot = 2.28044235221045 | epot = -21.3759471910581 | etot = -17.4511687669181 +892000 ekin = 1.97381907006142 | erot = 2.35969977765342 | epot = -21.5200869372681 | etot = -17.1865680895533 +893000 ekin = 1.77998159671209 | erot = 1.83959134574388 | epot = -21.5960425863495 | etot = -17.9764696438935 +894000 ekin = 2.8098996128374 | erot = 2.80337844303785 | epot = -21.6896955865519 | etot = -16.0764175306767 +895000 ekin = 2.03570642281182 | erot = 2.73641442629084 | epot = -21.77632807541 | etot = -17.0042072263074 +896000 ekin = 1.6670401968188 | erot = 2.55842313387756 | epot = -21.9079691828366 | etot = -17.6825058521403 +897000 ekin = 1.79364820755772 | erot = 2.35937074837063 | epot = -22.0466195733302 | etot = -17.8936006174018 +898000 ekin = 1.84103348909591 | erot = 2.4159698011209 | epot = -22.0792153246985 | etot = -17.8222120344817 +899000 ekin = 1.6644807831865 | erot = 3.06295573986192 | epot = -22.0050930291629 | etot = -17.2776565061145 +900000 ekin = 2.15301263014261 | erot = 2.62503812958044 | epot = -21.9769631774149 | etot = -17.1989124176918 +901000 ekin = 2.43323525076021 | erot = 2.69661561775585 | epot = -22.0455467285607 | etot = -16.9156958600446 +902000 ekin = 2.57983518470479 | erot = 2.40634661051271 | epot = -22.0504126836938 | etot = -17.0642308884763 +903000 ekin = 2.38804084084236 | erot = 2.40369143268286 | epot = -22.0548572254258 | etot = -17.2631249519006 +904000 ekin = 1.9975679938241 | erot = 3.15736733739655 | epot = -22.0783783499621 | etot = -16.9234430187414 +905000 ekin = 2.28042135995781 | erot = 2.20746001153526 | epot = -22.092475444409 | etot = -17.604594072916 +906000 ekin = 2.49914497220395 | erot = 1.67106173041057 | epot = -22.0649292741971 | etot = -17.8947225715826 +907000 ekin = 2.34170753461351 | erot = 2.16830189815579 | epot = -21.9182395193391 | etot = -17.4082300865698 +908000 ekin = 2.83101675354561 | erot = 2.39226452568031 | epot = -21.9393923471479 | etot = -16.7161110679219 +909000 ekin = 3.13519044247878 | erot = 2.07053636961478 | epot = -22.044039894957 | etot = -16.8383130828634 +910000 ekin = 2.91492350277448 | erot = 3.54269221448408 | epot = -22.1774209001616 | etot = -15.719805182903 +911000 ekin = 1.86299522014884 | erot = 2.75425299355676 | epot = -22.2318842654016 | etot = -17.614636051696 +912000 ekin = 2.64270620869814 | erot = 1.86916034984858 | epot = -22.2816929482531 | etot = -17.7698263897064 +913000 ekin = 2.45835259040075 | erot = 2.03343540339216 | epot = -22.4051980318983 | etot = -17.9134100381054 +914000 ekin = 2.01630257583653 | erot = 3.01931541129968 | epot = -22.505580829989 | etot = -17.4699628428528 +915000 ekin = 2.73550820750709 | erot = 2.14051989379169 | epot = -22.5067223019054 | etot = -17.6306942006067 +916000 ekin = 2.38833694849903 | erot = 3.26236542376325 | epot = -22.5299732656691 | etot = -16.8792708934068 +917000 ekin = 2.21211072529667 | erot = 2.24425221182159 | epot = -22.5175498112378 | etot = -18.0611868741195 +918000 ekin = 2.11721632678553 | erot = 2.05681940825278 | epot = -22.4485798442659 | etot = -18.2745441092275 +919000 ekin = 2.6606540164524 | erot = 2.41853759346262 | epot = -22.4819256778217 | etot = -17.4027340679066 +920000 ekin = 3.26471044916532 | erot = 2.75531911342505 | epot = -22.5858600689149 | etot = -16.5658305063245 +921000 ekin = 2.72028388628927 | erot = 1.9696059637128 | epot = -22.639440275186 | etot = -17.949550425184 +922000 ekin = 1.43428549123066 | erot = 1.52428475569853 | epot = -22.6914991306332 | etot = -19.732928883704 +923000 ekin = 1.67603986848274 | erot = 1.86522020655464 | epot = -22.7510571233686 | etot = -19.2097970483313 +924000 ekin = 2.15000311118185 | erot = 1.53327070095755 | epot = -22.722341324193 | etot = -19.0390675120536 +925000 ekin = 2.27769316315993 | erot = 1.3558291477729 | epot = -22.6317669747038 | etot = -18.9982446637709 +926000 ekin = 2.0037075380337 | erot = 2.07123237010034 | epot = -22.5811533157097 | etot = -18.5062134075756 +927000 ekin = 2.5163142824884 | erot = 1.98711239136866 | epot = -22.6957752134474 | etot = -18.1923485395904 +928000 ekin = 2.57502157703452 | erot = 2.51449316644151 | epot = -22.8486668477058 | etot = -17.7591521042298 +929000 ekin = 2.66015175923782 | erot = 1.82991995656989 | epot = -22.8894816710891 | etot = -18.3994099552814 +930000 ekin = 2.41758548277495 | erot = 2.00977019739402 | epot = -22.9023129289068 | etot = -18.4749572487378 +931000 ekin = 3.01936517399357 | erot = 2.11115283295647 | epot = -22.8598478032752 | etot = -17.7293297963252 +932000 ekin = 2.34904883629147 | erot = 1.87134929534042 | epot = -22.900230384769 | etot = -18.6798322531371 +933000 ekin = 2.16775611540091 | erot = 2.83796264813669 | epot = -22.9075292968864 | etot = -17.9018105333488 +934000 ekin = 2.17428610858913 | erot = 2.11891276299501 | epot = -22.9275911153101 | etot = -18.634392243726 +935000 ekin = 2.35380058127247 | erot = 2.22719757040085 | epot = -22.9178791070039 | etot = -18.3368809553306 +936000 ekin = 2.29398857252167 | erot = 2.52122883801967 | epot = -23.0254587453496 | etot = -18.2102413348082 +937000 ekin = 2.32405492839276 | erot = 2.82571975062453 | epot = -23.1134869099967 | etot = -17.9637122309794 +938000 ekin = 2.46190818228192 | erot = 1.99586541720566 | epot = -23.1690855883853 | etot = -18.7113119888978 +939000 ekin = 2.99494633358444 | erot = 2.1120057997909 | epot = -23.1621265982256 | etot = -18.0551744648503 +940000 ekin = 3.76773061527755 | erot = 2.67954167018356 | epot = -23.1020260319689 | etot = -16.6547537465078 +941000 ekin = 3.15108874053801 | erot = 2.26610050109568 | epot = -23.0042404655517 | etot = -17.587051223918 +942000 ekin = 3.50311245643907 | erot = 1.88373602143018 | epot = -22.9671180112669 | etot = -17.5802695333976 +943000 ekin = 3.82043792465856 | erot = 2.71285823250348 | epot = -22.9404059827705 | etot = -16.4071098256085 +944000 ekin = 2.68278476017665 | erot = 2.75585489458161 | epot = -22.919058077481 | etot = -17.4804184227228 +945000 ekin = 2.55880828345198 | erot = 2.02741981318914 | epot = -22.8232630911495 | etot = -18.2370349945083 +946000 ekin = 2.47548691870273 | erot = 1.66864059361738 | epot = -22.6586979544826 | etot = -18.5145704421625 +947000 ekin = 2.41867478100658 | erot = 1.99274780926995 | epot = -22.5542133657 | etot = -18.1427907754235 +948000 ekin = 3.54970439277899 | erot = 2.57756240201333 | epot = -22.4104376157296 | etot = -16.2831708209373 +949000 ekin = 2.98589976166071 | erot = 2.44208964275302 | epot = -22.1971411230011 | etot = -16.7691517185873 +950000 ekin = 1.82147308870195 | erot = 3.05083899379338 | epot = -22.0435130221227 | etot = -17.1712009396274 +951000 ekin = 2.20031505253436 | erot = 2.38004890424644 | epot = -22.0174402075992 | etot = -17.4370762508184 +952000 ekin = 2.14165422682636 | erot = 1.67045420750585 | epot = -21.9875031647927 | etot = -18.1753947304605 +953000 ekin = 2.2983346942831 | erot = 1.97349532600851 | epot = -21.9532851584681 | etot = -17.6814551381765 +954000 ekin = 1.48835290094507 | erot = 3.35692451991831 | epot = -21.8812774176255 | etot = -17.0359999967621 +955000 ekin = 1.87513794155827 | erot = 2.65898918540887 | epot = -21.7919528937348 | etot = -17.2578257667677 +956000 ekin = 1.6947359470094 | erot = 2.15427252360414 | epot = -21.7268035908356 | etot = -17.877795120222 +957000 ekin = 1.75579814865835 | erot = 1.63901039608816 | epot = -21.700727032202 | etot = -18.3059184874555 +958000 ekin = 1.59869777656518 | erot = 2.20104985114387 | epot = -21.7023937250484 | etot = -17.9026460973393 +959000 ekin = 2.58438881562724 | erot = 2.4897790743314 | epot = -21.7153511733982 | etot = -16.6411832834396 +960000 ekin = 2.53916903929276 | erot = 2.05995138561213 | epot = -21.7134163297425 | etot = -17.1142959048376 +961000 ekin = 2.28282707786747 | erot = 2.18347157951504 | epot = -21.7152390799838 | etot = -17.2489404226013 +962000 ekin = 1.65520100959905 | erot = 3.51416445242775 | epot = -21.7329558565076 | etot = -16.5635903944808 +963000 ekin = 1.99568689924178 | erot = 1.50126173817713 | epot = -21.6847527677603 | etot = -18.1878041303413 +964000 ekin = 2.18616111169191 | erot = 2.27601428306196 | epot = -21.621271673579 | etot = -17.1590962788252 +965000 ekin = 2.12688674785305 | erot = 2.31141713690626 | epot = -21.6018715374842 | etot = -17.1635676527249 +966000 ekin = 3.18043989665769 | erot = 3.42455452205085 | epot = -21.638305203769 | etot = -15.0333107850605 +967000 ekin = 3.07300409154252 | erot = 2.17511749698304 | epot = -21.5951488445701 | etot = -16.3470272560445 +968000 ekin = 2.08663150655529 | erot = 2.13997027735021 | epot = -21.5232721871232 | etot = -17.2966704032177 +969000 ekin = 2.26951411936363 | erot = 2.21822796004341 | epot = -21.4611553284775 | etot = -16.9734132490705 +970000 ekin = 2.49167396599781 | erot = 2.62083774678039 | epot = -21.4077353682587 | etot = -16.2952236554805 +971000 ekin = 2.497450596106 | erot = 2.64553775005007 | epot = -21.3712924820092 | etot = -16.2283041358532 +972000 ekin = 3.2069302084461 | erot = 2.4701129448845 | epot = -21.3144344371103 | etot = -15.6373912837797 +973000 ekin = 3.35935448087941 | erot = 2.62917582888825 | epot = -21.2433830591837 | etot = -15.254852749416 +974000 ekin = 2.71069552226069 | erot = 2.13944446989067 | epot = -21.1404268855179 | etot = -16.2902868933666 +975000 ekin = 1.81165819781674 | erot = 2.10218924092727 | epot = -21.0499905566304 | etot = -17.1361431178864 +976000 ekin = 2.36984742020937 | erot = 1.38488988265325 | epot = -20.9803229653515 | etot = -17.2255856624889 +977000 ekin = 2.83728662155799 | erot = 3.02976542728586 | epot = -21.086860961914 | etot = -15.2198089130701 +978000 ekin = 3.14169266917128 | erot = 3.0279981203262 | epot = -21.1408187166748 | etot = -14.9711279271773 +979000 ekin = 3.63725915757345 | erot = 2.47075910077982 | epot = -21.0348329782418 | etot = -14.9268147198885 +980000 ekin = 3.42622785415583 | erot = 3.24164435781272 | epot = -20.9604411583362 | etot = -14.2925689463677 +981000 ekin = 2.9282364939793 | erot = 2.44516658563954 | epot = -20.999389015838 | etot = -15.6259859362192 +982000 ekin = 2.0455891107008 | erot = 2.21302288881361 | epot = -21.0172581853275 | etot = -16.7586461858131 +983000 ekin = 2.56053983213181 | erot = 1.98406283304104 | epot = -21.0054554868711 | etot = -16.4608528216982 +984000 ekin = 2.31455025377678 | erot = 2.58584391470351 | epot = -21.0528748947299 | etot = -16.1524807262496 +985000 ekin = 2.31703817263368 | erot = 2.99965025262552 | epot = -21.1270579315131 | etot = -15.8103695062539 +986000 ekin = 2.05103854432386 | erot = 2.1535155091137 | epot = -21.2182405597612 | etot = -17.0136865063236 +987000 ekin = 2.41899263793244 | erot = 1.58416150281503 | epot = -21.1906087726859 | etot = -17.1874546319384 +988000 ekin = 2.75135283132848 | erot = 2.70498731016258 | epot = -21.09026978368 | etot = -15.633929642189 +989000 ekin = 2.29408577956131 | erot = 2.85656205344493 | epot = -21.0178170251465 | etot = -15.8671691921403 +990000 ekin = 2.23414139649767 | erot = 2.58987928207187 | epot = -20.9412338597721 | etot = -16.1172131812026 +991000 ekin = 2.20140095465642 | erot = 2.53421928109187 | epot = -20.8284298905317 | etot = -16.0928096547834 +992000 ekin = 1.73516341340694 | erot = 2.49726908126814 | epot = -20.8981414535471 | etot = -16.665708958872 +993000 ekin = 1.38883779880922 | erot = 1.96818984395137 | epot = -20.9939445972527 | etot = -17.6369169544921 +994000 ekin = 1.48978908674571 | erot = 2.95636513336706 | epot = -21.0608370227912 | etot = -16.6146828026784 +995000 ekin = 2.31404204513712 | erot = 1.67482961392509 | epot = -21.1264761824825 | etot = -17.1376045234203 +996000 ekin = 2.89776504847011 | erot = 2.85063328331353 | epot = -21.0879631716189 | etot = -15.3395648398353 +997000 ekin = 3.12980664910277 | erot = 2.14994147346883 | epot = -21.0789162715404 | etot = -15.7991681489688 +998000 ekin = 2.21592279552962 | erot = 3.03017611615784 | epot = -20.9989402817529 | etot = -15.7528413700654 +999000 ekin = 2.60947995309596 | erot = 1.73829419308785 | epot = -20.9136108602423 | etot = -16.5658367140585 +1000000 ekin = 2.32269547490306 | erot = 2.87794942105203 | epot = -20.9071852604882 | etot = -15.7065403645331 + 1000000 0.10323091 -1.356822 0.050122912 -1.1615306 0.00013791576 +Loop time of 52.0267 on 4 procs for 1000000 steps with 16 atoms + +Performance: 16606.850 tau/day, 19220.892 timesteps/s +96.4% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.92946 | 16.932 | 31.787 | 338.2 | 32.55 +Bond | 0.12904 | 0.54878 | 0.89134 | 46.8 | 1.05 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 4.2008 | 5.1678 | 6.1197 | 36.6 | 9.93 +Output | 2.1e-05 | 3.15e-05 | 3.6e-05 | 0.0 | 0.00 +Modify | 0.32128 | 3.4221 | 6.4024 | 143.6 | 6.58 +Other | | 25.96 | | | 49.89 + +Nlocal: 4 ave 8 max 0 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Nghost: 9 ave 10 max 8 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 34.5 ave 67 max 0 min +Histogram: 1 1 0 0 0 0 0 0 0 2 + +Total # of neighbors = 138 +Ave neighs/atom = 8.625 +Ave special neighs/atom = 3.75 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:52 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.1 deleted file mode 100644 index 56f1b72277..0000000000 --- a/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.1 +++ /dev/null @@ -1,172 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -variable number equal 2 -variable ofreq equal 1000 -variable efreq equal 1000 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex2 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 16 atoms - reading velocities ... - 16 velocities - 16 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 13 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 6 = max # of special neighbors - -set atom * mass 3.1575 - 16 settings made for mass - -group all type 1 4 -16 atoms in group all - -# oxDNA bond interactions - FENE backbone -bond_style oxdna/fene -bond_coeff * 2.0 0.25 0.7525 - -# oxDNA pair interactions -pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk -pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 -pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 - -# NVE ensemble -#fix 1 all nve/dot -fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -#fix 3 all balance 10000 1.1 rcb - -#compute mol all chunk/atom molecule -#compute mychunk all vcm/chunk mol -#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector - -#dump pos all xyz ${ofreq} traj.${number}.xyz - -#compute quat all property/atom quatw quati quatj quatk -#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] -#dump_modify quat sort id -#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" - -compute erot all erotate/asphere -compute ekin all ke -compute epot all pe -variable erot equal c_erot -variable ekin equal c_ekin -variable epot equal c_epot -variable etot equal c_erot+c_ekin+c_epot -fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes -fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes - -#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz -#dump_modify out sort id -#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" - -run 10000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.92828 - ghost atom cutoff = 1.92828 - binsize = 0.964142, bins = 42 42 42 - 5 neighbor lists, perpetual/occasional/extra = 5 0 0 - (1) pair oxdna/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 2.861 | 2.861 | 2.861 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.5402493 0.0070469125 -1.5332024 -8.5641987e-05 -1000 ekin = 1.54234964773389 | erot = 1.71563526070267 | epot = -24.5477045187653 | etot = -21.2897196103287 -2000 ekin = 1.85988866919215 | erot = 1.9424302796508 | epot = -24.4843044999595 | etot = -20.6819855511165 -3000 ekin = 2.68354339452998 | erot = 2.14216528317607 | epot = -24.4019350693561 | etot = -19.57622639165 -4000 ekin = 2.04461800191989 | erot = 1.49015219763162 | epot = -24.2959428773347 | etot = -20.7611726777832 -5000 ekin = 1.76794859210155 | erot = 2.54289684465818 | epot = -24.2337587736863 | etot = -19.9229133369266 -6000 ekin = 3.1106424806079 | erot = 2.04409805200892 | epot = -24.1585729744133 | etot = -19.0038324417964 -7000 ekin = 3.21360097519306 | erot = 2.71941303605722 | epot = -24.0566262531609 | etot = -18.1236122419107 -8000 ekin = 2.82489935901743 | erot = 2.66790555575696 | epot = -24.0194805097633 | etot = -18.526675594989 -9000 ekin = 2.69381302856378 | erot = 2.59107820129446 | epot = -23.9216126050554 | etot = -18.6367213751972 -10000 ekin = 2.65765007662471 | erot = 1.95562671446597 | epot = -23.7978334881241 | etot = -19.1845566970334 - 10000 0.11811778 -1.4992295 0.011864944 -1.3212615 -0.00013416809 -Loop time of 0.295538 on 1 procs for 10000 steps with 16 atoms - -Performance: 29234.801 tau/day, 33836.575 timesteps/s -99.7% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.20959 | 0.20959 | 0.20959 | 0.0 | 70.92 -Bond | 0.0073669 | 0.0073669 | 0.0073669 | 0.0 | 2.49 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0016472 | 0.0016472 | 0.0016472 | 0.0 | 0.56 -Output | 5.0068e-06 | 5.0068e-06 | 5.0068e-06 | 0.0 | 0.00 -Modify | 0.073117 | 0.073117 | 0.073117 | 0.0 | 24.74 -Other | | 0.003813 | | | 1.29 - -Nlocal: 16 ave 16 max 16 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 88 ave 88 max 88 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 88 -Ave neighs/atom = 5.5 -Ave special neighs/atom = 3.75 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.4 deleted file mode 100644 index 5cb953cd8c..0000000000 --- a/examples/USER/cgdna/examples/oxDNA/duplex2/log.27Nov18.duplex2.g++.4 +++ /dev/null @@ -1,172 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -variable number equal 2 -variable ofreq equal 1000 -variable efreq equal 1000 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex2 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 16 atoms - reading velocities ... - 16 velocities - 16 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 13 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 6 = max # of special neighbors - -set atom * mass 3.1575 - 16 settings made for mass - -group all type 1 4 -16 atoms in group all - -# oxDNA bond interactions - FENE backbone -bond_style oxdna/fene -bond_coeff * 2.0 0.25 0.7525 - -# oxDNA pair interactions -pair_style hybrid/overlay oxdna/excv oxdna/stk oxdna/hbond oxdna/xstk oxdna/coaxstk -pair_coeff * * oxdna/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna/hbond seqav 1.077 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff * * oxdna/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 -pair_coeff * * oxdna/coaxstk 46.0 0.4 0.6 0.22 0.58 2.0 2.541592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 -0.65 2.0 -0.65 - -# NVE ensemble -#fix 1 all nve/dot -fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -#fix 3 all balance 10000 1.1 rcb - -#compute mol all chunk/atom molecule -#compute mychunk all vcm/chunk mol -#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector - -#dump pos all xyz ${ofreq} traj.${number}.xyz - -#compute quat all property/atom quatw quati quatj quatk -#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] -#dump_modify quat sort id -#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" - -compute erot all erotate/asphere -compute ekin all ke -compute epot all pe -variable erot equal c_erot -variable ekin equal c_ekin -variable epot equal c_epot -variable etot equal c_erot+c_ekin+c_epot -fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes -fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes - -#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz -#dump_modify out sort id -#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" - -run 10000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 1.92828 - ghost atom cutoff = 1.92828 - binsize = 0.964142, bins = 42 42 42 - 5 neighbor lists, perpetual/occasional/extra = 5 0 0 - (1) pair oxdna/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 7.466 | 7.648 | 7.83 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.5402493 0.0070469125 -1.5332024 -8.5641987e-05 -1000 ekin = 1.34565986428024 | erot = 2.31051421234078 | epot = -24.5061991591502 | etot = -20.8500250825292 -2000 ekin = 2.15911766687235 | erot = 2.16031365874707 | epot = -24.4723177103698 | etot = -20.1528863847504 -3000 ekin = 3.26561948796015 | erot = 2.75651822936604 | epot = -24.412573068346 | etot = -18.3904353510198 -4000 ekin = 1.92438809241066 | erot = 2.12016940074985 | epot = -24.3496233970111 | etot = -20.3050659038506 -5000 ekin = 1.35986357015476 | erot = 1.99413493074226 | epot = -24.2789445616949 | etot = -20.9249460607979 -6000 ekin = 2.19432475124593 | erot = 1.74281260409078 | epot = -24.2128064295788 | etot = -20.2756690742421 -7000 ekin = 2.65619274477635 | erot = 1.74094257048458 | epot = -24.1673462333493 | etot = -19.7702109180883 -8000 ekin = 2.51333548501168 | erot = 2.34649854571051 | epot = -24.0812769481836 | etot = -19.2214429174614 -9000 ekin = 2.24506493169711 | erot = 2.0652555461504 | epot = -23.9906736063989 | etot = -19.6803531285514 -10000 ekin = 2.36632635249862 | erot = 1.7959247176153 | epot = -23.9002627850602 | etot = -19.7380117149463 - 10000 0.10517006 -1.5057137 0.011947302 -1.345871 -9.5924016e-05 -Loop time of 0.251867 on 4 procs for 10000 steps with 16 atoms - -Performance: 34303.820 tau/day, 39703.495 timesteps/s -97.8% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0035377 | 0.092047 | 0.17435 | 26.0 | 36.55 -Bond | 0.00065637 | 0.0031857 | 0.0053554 | 3.8 | 1.26 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.013929 | 0.01497 | 0.015733 | 0.6 | 5.94 -Output | 5.0783e-05 | 5.2691e-05 | 5.3883e-05 | 0.0 | 0.02 -Modify | 0.0013576 | 0.020825 | 0.040231 | 11.8 | 8.27 -Other | | 0.1208 | | | 47.96 - -Nlocal: 4 ave 8 max 0 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Nghost: 9 ave 10 max 8 min -Histogram: 1 0 0 0 0 2 0 0 0 1 -Neighs: 34.5 ave 67 max 0 min -Histogram: 1 1 0 0 0 0 0 0 0 2 - -Total # of neighbors = 138 -Ave neighs/atom = 8.625 -Ave special neighs/atom = 3.75 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/data.duplex1 b/examples/USER/cgdna/examples/oxDNA2/duplex1/data.duplex1 index 6aee3233dd..0ef671c603 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex1/data.duplex1 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex1/data.duplex1 @@ -32,7 +32,7 @@ Atoms 9 3 4.860249842674775e-01 3.518234140414733e-01 3.897628551303121e-01 2 1 1 10 4 5.999999999999996e-01 -1.332267629550188e-16 -1.110223024625157e-16 2 1 1 -# Atom-ID, translational, rotational velocity +# Atom-ID, translational velocity, angular momentum Velocities 1 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/in.duplex1 b/examples/USER/cgdna/examples/oxDNA2/duplex1/in.duplex1 index 5260e51330..9ff9d3c4db 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex1/in.duplex1 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex1/in.duplex1 @@ -1,6 +1,7 @@ variable number equal 1 variable ofreq equal 1000 variable efreq equal 1000 +variable T equal 0.1 units lj @@ -30,19 +31,19 @@ bond_coeff * 2.0 0.25 0.7564 # oxDNA pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqav ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 -pair_coeff * * oxdna2/dh 0.1 1.0 0.815 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 # NVE ensemble fix 1 all nve/dot -#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 #fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 timestep 1e-5 @@ -73,6 +74,6 @@ fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${e #dump_modify out sort id #dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" -run 10000 +run 1000000 #write_restart config.${number}.* diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.18Jun19.duplex1.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.18Jun19.duplex1.g++.1 new file mode 100644 index 0000000000..a699d8726d --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.18Jun19.duplex1.g++.1 @@ -0,0 +1,1172 @@ +LAMMPS (18 Jun 2019) +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + 10 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 8 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000102 secs + read_data CPU = 0.002436 secs + +set atom * mass 3.1575 + 10 settings made for mass + +group all type 1 4 +10 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna2/stk seqav ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqav 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 +pair_coeff * * oxdna2/dh 0.1 1.0 0.815 + +# NVE ensemble +fix 1 all nve/dot +#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.6274 + ghost atom cutoff = 2.6274 + binsize = 1.3137, bins = 31 31 31 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna2/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.023 | 3.023 | 3.023 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.4712768 0.009525411 -1.4617514 4.663076e-06 +1000 ekin = 0.00113086229080528 | erot = 0.0043101016040658 | epot = -14.6229549982368 | etot = -14.617514034342 +2000 ekin = 0.0044853322434243 | erot = 0.0171407706505008 | epot = -14.6391401372615 | etot = -14.6175140343675 +3000 ekin = 0.00995035259649285 | erot = 0.0381961780846484 | epot = -14.6656605650904 | etot = -14.6175140344093 +4000 ekin = 0.0173418024862054 | erot = 0.0669935184860634 | epot = -14.7018493554381 | etot = -14.6175140344659 +5000 ekin = 0.0264109356286075 | erot = 0.102878288094517 | epot = -14.7468032582586 | etot = -14.6175140345355 +6000 ekin = 0.0368533113591442 | erot = 0.14504542056987 | epot = -14.7994127665447 | etot = -14.6175140346157 +7000 ekin = 0.0483200640564843 | erot = 0.192565862515508 | epot = -14.8583999612756 | etot = -14.6175140347036 +8000 ekin = 0.0604312317605998 | erot = 0.244417870131508 | epot = -14.9223631366883 | etot = -14.6175140347962 +9000 ekin = 0.0727907119671751 | erot = 0.299521949931839 | epot = -14.989826696789 | etot = -14.6175140348899 +10000 ekin = 0.0850022498875221 | erot = 0.356777997217902 | epot = -15.0592942820869 | etot = -14.6175140349815 +11000 ekin = 0.0966857134041704 | erot = 0.415102860829614 | epot = -15.1293026093013 | etot = -14.6175140350675 +12000 ekin = 0.107492790688446 | erot = 0.473466334178045 | epot = -15.1984731600115 | etot = -14.617514035145 +13000 ekin = 0.117121180381715 | erot = 0.530923485009724 | epot = -15.2655587006029 | etot = -14.6175140352115 +14000 ekin = 0.125326348459166 | erot = 0.586641324447693 | epot = -15.329481708172 | etot = -14.6175140352651 +15000 ekin = 0.131930017119452 | erot = 0.639918104234695 | epot = -15.389362156659 | etot = -14.6175140353048 +16000 ekin = 0.136824741331535 | erot = 0.690194029501056 | epot = -15.4445328061632 | etot = -14.6175140353306 +17000 ekin = 0.139974218116303 | erot = 0.73705286614779 | epot = -15.4945411196072 | etot = -14.6175140353432 +18000 ekin = 0.141409342139924 | erot = 0.780214750583505 | epot = -15.5391381280674 | etot = -14.617514035344 +19000 ekin = 0.14122042490348 | erot = 0.819521373491594 | epot = -15.5782558337303 | etot = -14.6175140353352 +20000 ekin = 0.139546371890615 | erot = 0.854915474127934 | epot = -15.6119758813378 | etot = -14.6175140353193 +21000 ekin = 0.136561897558623 | erot = 0.886417110947779 | epot = -15.6404930438051 | etot = -14.6175140352987 +22000 ekin = 0.132464002543739 | erot = 0.914099368829953 | epot = -15.6640774066495 | etot = -14.6175140352758 +23000 ekin = 0.127458921012922 | erot = 0.938065991541773 | epot = -15.6830389478072 | etot = -14.6175140352525 +24000 ekin = 0.121750582423385 | erot = 0.958432936326242 | epot = -15.6976975539802 | etot = -14.6175140352305 +25000 ekin = 0.115531361418989 | erot = 0.97531514293118 | epot = -15.7083605395609 | etot = -14.6175140352107 +26000 ekin = 0.108975565586104 | erot = 0.988819027952036 | epot = -15.7153086287315 | etot = -14.6175140351934 +27000 ekin = 0.102235785319049 | erot = 0.999040485514132 | epot = -15.7187903060115 | etot = -14.6175140351783 +28000 ekin = 0.095441943431881 | erot = 1.00606759140964 | epot = -15.7190235700066 | etot = -14.6175140351651 +29000 ekin = 0.0887026587343887 | erot = 1.00998681843601 | epot = -15.7162035123233 | etot = -14.6175140351529 +30000 ekin = 0.0821083868014372 | erot = 1.01089138149893 | epot = -15.7105138034411 | etot = -14.6175140351407 +31000 ekin = 0.0757357206087773 | erot = 1.00889031641317 | epot = -15.7021400721498 | etot = -14.6175140351278 +32000 ekin = 0.0696522149388972 | erot = 1.00411701389994 | epot = -15.691283263952 | etot = -14.6175140351132 +33000 ekin = 0.0639211300028632 | erot = 0.996736133735177 | epot = -15.6781712988344 | etot = -14.6175140350964 +34000 ekin = 0.0586055597939536 | erot = 0.986948071943124 | epot = -15.6630676668141 | etot = -14.617514035077 +35000 ekin = 0.0537715085519321 | erot = 0.97499041461744 | epot = -15.6462759582244 | etot = -14.617514035055 +36000 ekin = 0.0494895953264297 | erot = 0.961136064967259 | epot = -15.6281396953245 | etot = -14.6175140350308 +37000 ekin = 0.0458351949405726 | erot = 0.945687966086967 | epot = -15.6090371960325 | etot = -14.617514035005 +38000 ekin = 0.0428869588016531 | erot = 0.928970560852795 | epot = -15.5893715546332 | etot = -14.6175140349787 +39000 ekin = 0.0407237982122988 | erot = 0.9113183396798 | epot = -15.5695561728451 | etot = -14.617514034953 +40000 ekin = 0.0394205547754457 | erot = 0.893062038097747 | epot = -15.5499966278026 | etot = -14.6175140349294 +41000 ekin = 0.0390427256107104 | erot = 0.874513269990878 | epot = -15.5310700305109 | etot = -14.6175140349093 +42000 ekin = 0.0396407506458402 | erot = 0.855948622306271 | epot = -15.5131034078461 | etot = -14.617514034894 +43000 ekin = 0.0412444930542154 | erot = 0.837594480923697 | epot = -15.4963530088628 | etot = -14.6175140348849 +44000 ekin = 0.0438586280730372 | erot = 0.819614069272971 | epot = -15.4809867322287 | etot = -14.6175140348826 +45000 ekin = 0.0474596621516281 | erot = 0.802098297010783 | epot = -15.4670719940501 | etot = -14.6175140348877 +46000 ekin = 0.0519951857192148 | erot = 0.785061947877571 | epot = -15.4545711684965 | etot = -14.6175140348997 +47000 ekin = 0.0573856747191636 | erot = 0.76844639238657 | epot = -15.4433461020232 | etot = -14.6175140349174 +48000 ekin = 0.0635286843632004 | erot = 0.75212933501618 | epot = -15.433172054319 | etot = -14.6175140349396 +49000 ekin = 0.070304673538874 | erot = 0.735941123250837 | epot = -15.4237598317539 | etot = -14.6175140349642 +50000 ekin = 0.0775831019857076 | erot = 0.719686007781425 | epot = -15.4147831447563 | etot = -14.6175140349892 +51000 ekin = 0.0852270843845694 | erot = 0.703165726695028 | epot = -15.4059068460928 | etot = -14.6175140350132 +52000 ekin = 0.0930950223451647 | erot = 0.686202231166125 | epot = -15.396811288546 | etot = -14.6175140350347 +53000 ekin = 0.101038429252995 | erot = 0.668656546988927 | epot = -15.3872090112954 | etot = -14.6175140350535 +54000 ekin = 0.10889654098061 | erot = 0.650441726174306 | epot = -15.3768523022246 | etot = -14.6175140350697 +55000 ekin = 0.116489881626234 | erot = 0.631529329348001 | epot = -15.3655332460579 | etot = -14.6175140350836 +56000 ekin = 0.12361610349192 | erot = 0.611950383382611 | epot = -15.35308052197 | etot = -14.6175140350954 +57000 ekin = 0.130051530401153 | erot = 0.591792721317295 | epot = -15.3393582868232 | etot = -14.6175140351048 +58000 ekin = 0.135560625193501 | erot = 0.571196690673292 | epot = -15.3242713509773 | etot = -14.6175140351105 +59000 ekin = 0.139913350827135 | erot = 0.550350463180279 | epot = -15.307777849119 | etot = -14.6175140351115 +60000 ekin = 0.142907875045794 | erot = 0.529485019662529 | epot = -15.2899069298147 | etot = -14.6175140351063 +61000 ekin = 0.144394224777542 | erot = 0.508867904998907 | epot = -15.2707761648706 | etot = -14.6175140350941 +62000 ekin = 0.144294003785763 | erot = 0.488794507592477 | epot = -15.2506025464531 | etot = -14.6175140350748 +63000 ekin = 0.142612256998146 | erot = 0.469576039421557 | epot = -15.2297023314688 | etot = -14.6175140350491 +64000 ekin = 0.139439544726902 | erot = 0.45152434495459 | epot = -15.2084779247003 | etot = -14.6175140350188 +65000 ekin = 0.134944526553566 | erot = 0.434934714913839 | epot = -15.1873932764535 | etot = -14.6175140349861 +66000 ekin = 0.129359146358223 | erot = 0.420068607767106 | epot = -15.1669417890788 | etot = -14.6175140349535 +67000 ekin = 0.122959458764236 | erot = 0.407138362059705 | epot = -15.1476118557469 | etot = -14.617514034923 +68000 ekin = 0.116045210525559 | erot = 0.396295631876262 | epot = -15.1298548772986 | etot = -14.6175140348968 +69000 ekin = 0.108920722072365 | erot = 0.38762458997195 | epot = -15.1140593469202 | etot = -14.6175140348758 +70000 ekin = 0.101878740729572 | erot = 0.381140173640836 | epot = -15.1005329492313 | etot = -14.6175140348609 +71000 ekin = 0.0951880561484016 | erot = 0.376791007701538 | epot = -15.0894930987019 | etot = -14.617514034852 +72000 ekin = 0.0890849677261927 | erot = 0.374466237250371 | epot = -15.0810652398255 | etot = -14.6175140348489 +73000 ekin = 0.0837682427021612 | erot = 0.374005347599889 | epot = -15.0752876251531 | etot = -14.617514034851 +74000 ekin = 0.0793969849744096 | erot = 0.375210076750601 | epot = -15.0721210965825 | etot = -14.6175140348575 +75000 ekin = 0.0760907865069267 | erot = 0.377857644572265 | epot = -15.0714624659463 | etot = -14.6175140348671 +76000 ekin = 0.0739315834908328 | erot = 0.381714646755152 | epot = -15.0731602651247 | etot = -14.6175140348788 +77000 ekin = 0.0729667273608161 | erot = 0.386551032956121 | epot = -15.0770317952083 | etot = -14.6175140348914 +78000 ekin = 0.073212865507933 | erot = 0.392153586683229 | epot = -15.0828804870951 | etot = -14.617514034904 +79000 ekin = 0.074660287835072 | erot = 0.398338263929461 | epot = -15.09051258668 | etot = -14.6175140349155 +80000 ekin = 0.0772774298944847 | erot = 0.404960669863083 | epot = -15.0997521346826 | etot = -14.6175140349251 +81000 ekin = 0.0810152396746107 | erot = 0.411923913359048 | epot = -15.1104531879657 | etot = -14.617514034932 +82000 ekin = 0.0858111278279411 | erot = 0.419183131304986 | epot = -15.1225082940691 | etot = -14.6175140349362 +83000 ekin = 0.0915922459205373 | erot = 0.426746154030553 | epot = -15.1358524348887 | etot = -14.6175140349376 +84000 ekin = 0.0982778862653023 | erot = 0.434670094582779 | epot = -15.1504620157846 | etot = -14.6175140349365 +85000 ekin = 0.105780875252123 | erot = 0.443054055542032 | epot = -15.1663489657278 | etot = -14.6175140349337 +86000 ekin = 0.114007936320491 | erot = 0.452028591870552 | epot = -15.183550563121 | etot = -14.6175140349299 +87000 ekin = 0.122859117093021 | erot = 0.461742961599068 | epot = -15.2021161136185 | etot = -14.6175140349264 +88000 ekin = 0.132226490250365 | erot = 0.472351454260961 | epot = -15.2220919794351 | etot = -14.6175140349238 +89000 ekin = 0.14199243043518 | erot = 0.484000150228927 | epot = -15.2435066155872 | etot = -14.6175140349231 +90000 ekin = 0.152027823848745 | erot = 0.49681531383988 | epot = -15.2663571726137 | etot = -14.6175140349251 +91000 ekin = 0.162190574344125 | erot = 0.510894287760631 | epot = -15.2905988970349 | etot = -14.6175140349302 +92000 ekin = 0.172324730223241 | erot = 0.526299304076712 | epot = -15.3161380692387 | etot = -14.6175140349387 +93000 ekin = 0.182260479602514 | erot = 0.543054150883983 | epot = -15.342828665437 | etot = -14.6175140349505 +94000 ekin = 0.191815166424497 | erot = 0.561143224560487 | epot = -15.3704724259505 | etot = -14.6175140349655 +95000 ekin = 0.200795384589871 | erot = 0.580512230413669 | epot = -15.398821649987 | etot = -14.6175140349834 +96000 ekin = 0.209000133284301 | erot = 0.601069706845445 | epot = -15.4275838751336 | etot = -14.6175140350039 +97000 ekin = 0.216224974983076 | erot = 0.622688639933065 | epot = -15.4564276499427 | etot = -14.6175140350266 +98000 ekin = 0.222267131485452 | erot = 0.645207670246426 | epot = -15.4849888367829 | etot = -14.617514035051 +99000 ekin = 0.226931474008822 | erot = 0.668431711040234 | epot = -15.5128772201258 | etot = -14.6175140350768 +100000 ekin = 0.230037392185194 | erot = 0.692132125756912 | epot = -15.5396835530455 | etot = -14.6175140351034 +101000 ekin = 0.231426538774339 | erot = 0.716046886549487 | epot = -15.5649874604541 | etot = -14.6175140351302 +102000 ekin = 0.230971416186116 | erot = 0.739881303910906 | epot = -15.5883667552535 | etot = -14.6175140351565 +103000 ekin = 0.228584676860968 | erot = 0.763309953365433 | epot = -15.6094086654079 | etot = -14.6175140351815 +104000 ekin = 0.224228843046698 | erot = 0.785980326921886 | epot = -15.6277232051725 | etot = -14.6175140352039 +105000 ekin = 0.217925953180593 | erot = 0.807518535460022 | epot = -15.6429585238635 | etot = -14.6175140352229 +106000 ekin = 0.209766205881976 | erot = 0.827537066837565 | epot = -15.6548173079567 | etot = -14.6175140352372 +107000 ekin = 0.19991466311948 | erot = 0.845644346598459 | epot = -15.6630730449638 | etot = -14.6175140352459 +108000 ekin = 0.188614735691129 | erot = 0.861455562303715 | epot = -15.6675843332431 | etot = -14.6175140352483 +109000 ekin = 0.176187061061687 | erot = 0.874603999194433 | epot = -15.6683050955002 | etot = -14.6175140352441 +110000 ekin = 0.163022626611995 | erot = 0.88475208463374 | epot = -15.6652887464792 | etot = -14.6175140352335 +111000 ekin = 0.14956938211077 | erot = 0.89160140093568 | epot = -15.6586848182637 | etot = -14.6175140352173 +112000 ekin = 0.136312261124986 | erot = 0.8949011206007 | epot = -15.6487274169225 | etot = -14.6175140351968 +113000 ekin = 0.123747404857758 | erot = 0.894454602033368 | epot = -15.6357160420648 | etot = -14.6175140351736 +114000 ekin = 0.112352324429831 | erot = 0.890124196452667 | epot = -15.6199905560322 | etot = -14.6175140351497 +115000 ekin = 0.102554569787556 | erot = 0.881834585426713 | epot = -15.6019031903412 | etot = -14.6175140351269 +116000 ekin = 0.0947020047096738 | erot = 0.869575126614186 | epot = -15.5817911664307 | etot = -14.6175140351068 +117000 ekin = 0.0890378681937318 | erot = 0.853401690493949 | epot = -15.559953593778 | etot = -14.6175140350903 +118000 ekin = 0.0856833736308548 | erot = 0.833438318818926 | epot = -15.5366357275277 | etot = -14.6175140350779 +119000 ekin = 0.0846297171118248 | erot = 0.809878764032089 | epot = -15.5120225162133 | etot = -14.6175140350694 +120000 ekin = 0.0857402026936468 | erot = 0.782987649501416 | epot = -15.4862418872589 | etot = -14.6175140350638 +121000 ekin = 0.088761978164944 | erot = 0.753100709615785 | epot = -15.4593767228408 | etot = -14.61751403506 +122000 ekin = 0.0933458418336512 | erot = 0.720623403982127 | epot = -15.4314832808722 | etot = -14.6175140350564 +123000 ekin = 0.0990718975139699 | erot = 0.68602719834959 | epot = -15.4026131309152 | etot = -14.6175140350516 +124000 ekin = 0.105478567535099 | erot = 0.649842971567299 | epot = -15.3728355741467 | etot = -14.6175140350443 +125000 ekin = 0.112092583657528 | erot = 0.61265130691034 | epot = -15.3422579256011 | etot = -14.6175140350332 +126000 ekin = 0.118457948670349 | erot = 0.575069793125981 | epot = -15.3110417768144 | etot = -14.617514035018 +127000 ekin = 0.124162352097832 | erot = 0.537737821903371 | epot = -15.2794142089993 | etot = -14.6175140349981 +128000 ekin = 0.128860000475183 | erot = 0.501299660072983 | epot = -15.2476736955218 | etot = -14.6175140349736 +129000 ekin = 0.132290197681538 | erot = 0.466386755141783 | epot = -15.2161909877681 | etot = -14.6175140349448 +130000 ekin = 0.134291248323408 | erot = 0.433600287194685 | epot = -15.1854055704302 | etot = -14.6175140349121 +131000 ekin = 0.134809368079367 | erot = 0.403494917851113 | epot = -15.1558183208069 | etot = -14.6175140348764 +132000 ekin = 0.133902311413259 | erot = 0.376564532721602 | epot = -15.1279808789733 | etot = -14.6175140348385 +133000 ekin = 0.131737425950174 | erot = 0.353230559449875 | epot = -15.1024820201993 | etot = -14.6175140347993 +134000 ekin = 0.128583872250139 | erot = 0.333833200745338 | epot = -15.0799311077557 | etot = -14.6175140347602 +135000 ekin = 0.124798858319487 | erot = 0.31862567876175 | epot = -15.0609385718037 | etot = -14.6175140347224 +136000 ekin = 0.12080796695122 | erot = 0.307771366705934 | epot = -15.0460933683448 | etot = -14.6175140346877 +137000 ekin = 0.117080018573556 | erot = 0.301343503849859 | epot = -15.0359375570811 | etot = -14.6175140346577 +138000 ekin = 0.114097404451637 | erot = 0.299327064918768 | epot = -15.0309385040046 | etot = -14.6175140346342 +139000 ekin = 0.112323403877397 | erot = 0.301622293047273 | epot = -15.0314597315437 | etot = -14.6175140346191 +140000 ekin = 0.112168587317134 | erot = 0.308049410073558 | epot = -15.0377320320047 | etot = -14.617514034614 +141000 ekin = 0.113958896787483 | erot = 0.318354084563277 | epot = -15.0498270159712 | etot = -14.6175140346204 +142000 ekin = 0.117908250110044 | erot = 0.332213334114174 | epot = -15.0676356188633 | etot = -14.6175140346391 +143000 ekin = 0.124098500240116 | erot = 0.349241744868859 | epot = -15.0908542797794 | etot = -14.6175140346704 +144000 ekin = 0.132469049162244 | erot = 0.36899804234383 | epot = -15.1189811262199 | etot = -14.6175140347138 +145000 ekin = 0.142817534773294 | erot = 0.390992018433025 | epot = -15.1513235879745 | etot = -14.6175140347682 +146000 ekin = 0.154812002594044 | erot = 0.414692148538822 | epot = -15.1870181859643 | etot = -14.6175140348315 +147000 ekin = 0.168013608208165 | erot = 0.43953414756317 | epot = -15.2250617906724 | etot = -14.6175140349011 +148000 ekin = 0.181907755044192 | erot = 0.46493071599216 | epot = -15.2643525060103 | etot = -14.617514034974 +149000 ekin = 0.195940689918404 | erot = 0.490282644230507 | epot = -15.3037373691959 | etot = -14.6175140350469 +150000 ekin = 0.209558115498161 | erot = 0.514991307802203 | epot = -15.3420634584171 | etot = -14.6175140351168 +151000 ekin = 0.222242375358722 | erot = 0.538472447669863 | epot = -15.3782288582089 | etot = -14.6175140351803 +152000 ekin = 0.233545181100895 | erot = 0.560170967504241 | epot = -15.4112301838403 | etot = -14.6175140352351 +153000 ekin = 0.243113638171897 | erot = 0.579575715963473 | epot = -15.4402033894145 | etot = -14.6175140352791 +154000 ekin = 0.250708030719563 | erot = 0.596234520730074 | epot = -15.4644565867606 | etot = -14.617514035311 +155000 ekin = 0.256210874594961 | erot = 0.609768185048496 | epot = -15.4834930949732 | etot = -14.6175140353298 +156000 ekin = 0.259627463842806 | erot = 0.619882772314079 | epot = -15.4970242714923 | etot = -14.6175140353354 +157000 ekin = 0.26107875673392 | erot = 0.626379517381585 | epot = -15.5049723094438 | etot = -14.6175140353283 +158000 ekin = 0.260787877594978 | erot = 0.629161788909624 | epot = -15.5074637018139 | etot = -14.6175140353093 +159000 ekin = 0.259061752299553 | erot = 0.628238692725195 | epot = -15.5048144803046 | etot = -14.6175140352799 +160000 ekin = 0.256269476948141 | erot = 0.623725097357881 | epot = -15.4975086095477 | etot = -14.6175140352417 +161000 ekin = 0.252818974262866 | erot = 0.615838055765116 | epot = -15.4861710652245 | etot = -14.6175140351965 +162000 ekin = 0.249133354781009 | erot = 0.604889772114047 | epot = -15.4715371620415 | etot = -14.6175140351465 +163000 ekin = 0.245628201594233 | erot = 0.591277407066157 | epot = -15.4544196437542 | etot = -14.6175140350938 +164000 ekin = 0.242690765770646 | erot = 0.5754701254003 | epot = -15.4356749262112 | etot = -14.6175140350402 +165000 ekin = 0.240661818237773 | erot = 0.557993868664013 | epot = -15.4161697218898 | etot = -14.617514034988 +166000 ekin = 0.239820672159938 | erot = 0.539414388849556 | epot = -15.3967490959484 | etot = -14.6175140349389 +167000 ekin = 0.24037368261711 | erot = 0.520319112884873 | epot = -15.3782068303964 | etot = -14.6175140348944 +168000 ekin = 0.24244635767351 | erot = 0.501298426047331 | epot = -15.3612588185771 | etot = -14.6175140348562 +169000 ekin = 0.246079081489649 | erot = 0.482926967022199 | epot = -15.3465200833372 | etot = -14.6175140348253 +170000 ekin = 0.2512263556708 | erot = 0.465745518941327 | epot = -15.334485909415 | etot = -14.6175140348028 +171000 ekin = 0.257759407502687 | erot = 0.450244072412507 | epot = -15.3255175147045 | etot = -14.6175140347893 +172000 ekin = 0.265471962315305 | erot = 0.436846557572436 | epot = -15.3198325546728 | etot = -14.617514034785 +173000 ekin = 0.274088992052948 | erot = 0.425897760801831 | epot = -15.3175007876449 | etot = -14.6175140347901 +174000 ekin = 0.283278228108448 | erot = 0.417652965987037 | epot = -15.3184452288997 | etot = -14.6175140348042 +175000 ekin = 0.292664164217591 | erot = 0.412270652066437 | epot = -15.3224488511105 | etot = -14.6175140348264 +176000 ekin = 0.301844276744599 | erot = 0.409808663992694 | epot = -15.3291669755931 | etot = -14.6175140348558 +177000 ekin = 0.310407103278429 | erot = 0.410224178772685 | epot = -15.3381453169418 | etot = -14.6175140348907 +178000 ekin = 0.317951707449239 | erot = 0.413377690532346 | epot = -15.3488434329111 | etot = -14.6175140349295 +179000 ekin = 0.324107901132174 | erot = 0.419041092198358 | epot = -15.3606630283006 | etot = -14.6175140349701 +180000 ekin = 0.328556397749118 | erot = 0.426909726006353 | epot = -15.3729801587658 | etot = -14.6175140350103 +181000 ekin = 0.331047834154798 | erot = 0.436618006901549 | epot = -15.3851798761042 | etot = -14.6175140350478 +182000 ekin = 0.331419420115411 | erot = 0.447757936313848 | epot = -15.3966913915096 | etot = -14.6175140350804 +183000 ekin = 0.329607792338432 | erot = 0.459899520064776 | epot = -15.4070213475094 | etot = -14.6175140351062 +184000 ekin = 0.325656516855951 | erot = 0.472611792132538 | epot = -15.4157823441122 | etot = -14.6175140351237 +185000 ekin = 0.319716934488103 | erot = 0.485483030926984 | epot = -15.4227140005474 | etot = -14.6175140351323 +186000 ekin = 0.312041347783061 | erot = 0.498138700397667 | epot = -15.4276940833127 | etot = -14.6175140351319 +187000 ekin = 0.302968200961952 | erot = 0.510255791848641 | epot = -15.4307380279341 | etot = -14.6175140351235 +188000 ekin = 0.292899787357099 | erot = 0.521572552051206 | epot = -15.4319863745165 | etot = -14.6175140351082 +189000 ekin = 0.282274048056294 | erot = 0.531893031493142 | epot = -15.4316811146379 | etot = -14.6175140350885 +190000 ekin = 0.271533034589587 | erot = 0.541086413296707 | epot = -15.4301334829529 | etot = -14.6175140350666 +191000 ekin = 0.261091384545769 | erot = 0.54908161018572 | epot = -15.4276870297764 | etot = -14.6175140350449 +192000 ekin = 0.251308489708551 | erot = 0.555858063434352 | epot = -15.4246805881686 | etot = -14.6175140350257 +193000 ekin = 0.242467771120031 | erot = 0.561433978654736 | epot = -15.4214157847852 | etot = -14.6175140350104 +194000 ekin = 0.2347655816246 | erot = 0.565853352187793 | epot = -15.4181329688123 | etot = -14.6175140349999 +195000 ekin = 0.228310848061445 | erot = 0.569173077812631 | epot = -15.4149979608682 | etot = -14.6175140349941 +196000 ekin = 0.223134890550306 | erot = 0.57145120860725 | epot = -15.4121001341502 | etot = -14.6175140349926 +197000 ekin = 0.219209242156003 | erot = 0.572737138233763 | epot = -15.409460415384 | etot = -14.6175140349943 +198000 ekin = 0.216468062809104 | erot = 0.573064123808166 | epot = -15.4070462216152 | etot = -14.6175140349979 +199000 ekin = 0.214831137522652 | erot = 0.572444258403913 | epot = -15.4047894309289 | etot = -14.6175140350023 +200000 ekin = 0.214223573902254 | erot = 0.57086576066316 | epot = -15.4026033695722 | etot = -14.6175140350067 +201000 ekin = 0.214589119166907 | erot = 0.568292309386801 | epot = -15.4003954635645 | etot = -14.6175140350107 +202000 ekin = 0.215895325602457 | erot = 0.564664121433424 | epot = -15.3980734820503 | etot = -14.6175140350145 +203000 ekin = 0.218130347570136 | erot = 0.559900543318492 | epot = -15.395544925907 | etot = -14.6175140350184 +204000 ekin = 0.221292667473869 | erot = 0.553904074217835 | epot = -15.3927107767149 | etot = -14.6175140350232 +205000 ekin = 0.225376258610798 | erot = 0.546565915588112 | epot = -15.3894562092286 | etot = -14.6175140350297 +206000 ekin = 0.230354397529151 | erot = 0.537773288683187 | epot = -15.3856417212507 | etot = -14.6175140350384 +207000 ekin = 0.236165428414771 | erot = 0.527418806929786 | epot = -15.3810982703936 | etot = -14.617514035049 +208000 ekin = 0.242703261860427 | erot = 0.515412077175151 | epot = -15.3756293740966 | etot = -14.617514035061 +209000 ekin = 0.249814382550021 | erot = 0.501693407691568 | epot = -15.3690218253148 | etot = -14.6175140350732 +210000 ekin = 0.257301864855649 | erot = 0.486249049965564 | epot = -15.361064949905 | etot = -14.6175140350838 +211000 ekin = 0.264935635394273 | erot = 0.469126912720557 | epot = -15.3515765832057 | etot = -14.6175140350909 +212000 ekin = 0.272467183646406 | erot = 0.450451153648061 | epot = -15.3404323723872 | etot = -14.6175140350927 +213000 ekin = 0.279646306736793 | erot = 0.430433702677846 | epot = -15.3275940445023 | etot = -14.6175140350876 +214000 ekin = 0.286237611276688 | erot = 0.409381288017783 | epot = -15.3131329343691 | etot = -14.6175140350746 +215000 ekin = 0.292034643872632 | erot = 0.387696263734527 | epot = -15.2972449426606 | etot = -14.6175140350534 +216000 ekin = 0.296870258152624 | erot = 0.365870567411729 | epot = -15.2802548605889 | etot = -14.6175140350245 +217000 ekin = 0.300622666324868 | erot = 0.344472695102956 | epot = -15.2626093964168 | etot = -14.617514034989 +218000 ekin = 0.303217269541043 | erot = 0.324128407398458 | epot = -15.2448597118882 | etot = -14.6175140349487 +219000 ekin = 0.304624843911682 | erot = 0.305496496152239 | epot = -15.2276353749694 | etot = -14.6175140349055 +220000 ekin = 0.304856982073792 | erot = 0.289241221676068 | epot = -15.2116122386118 | etot = -14.6175140348619 +221000 ekin = 0.303959749544065 | erot = 0.276003133762455 | epot = -15.1974769181266 | etot = -14.61751403482 +222000 ekin = 0.302006434070655 | erot = 0.266369862265548 | epot = -15.1858903311184 | etot = -14.6175140347822 +223000 ekin = 0.299090105490396 | erot = 0.260848208954625 | epot = -15.1774523491954 | etot = -14.6175140347503 +224000 ekin = 0.29531650374511 | erot = 0.259838588557332 | epot = -15.1726691270288 | etot = -14.6175140347264 +225000 ekin = 0.290797600317434 | erot = 0.263612591735795 | epot = -15.1719242267649 | etot = -14.6175140347117 +226000 ekin = 0.285646103232653 | erot = 0.272294318080247 | epot = -15.1754544560203 | etot = -14.6175140347074 +227000 ekin = 0.279971018689074 | erot = 0.285846075011501 | epot = -15.1833311284151 | etot = -14.6175140347145 +228000 ekin = 0.273874374727583 | erot = 0.304059069119542 | epot = -15.1954474785804 | etot = -14.6175140347333 +229000 ekin = 0.267449174159942 | erot = 0.326549807965912 | epot = -15.2115130168895 | etot = -14.6175140347636 +230000 ekin = 0.260778614118952 | erot = 0.352763004039877 | epot = -15.2310556529637 | etot = -14.6175140348048 +231000 ekin = 0.253936564976955 | erot = 0.381981763344646 | epot = -15.2534323631772 | etot = -14.6175140348556 +232000 ekin = 0.24698923084228 | erot = 0.413345683736504 | epot = -15.2778489494931 | etot = -14.6175140349143 +233000 ekin = 0.239997814735683 | erot = 0.445877135783545 | epot = -15.3033889854978 | etot = -14.6175140349785 +234000 ekin = 0.233021891669698 | erot = 0.478515439398703 | epot = -15.3290513661138 | etot = -14.6175140350454 +235000 ekin = 0.226123071286244 | erot = 0.510157919201248 | epot = -15.3537950255994 | etot = -14.6175140351119 +236000 ekin = 0.219368436952614 | erot = 0.539706010633753 | epot = -15.3765884827609 | etot = -14.6175140351745 +237000 ekin = 0.212833212708479 | erot = 0.566113832023268 | epot = -15.3964610799618 | etot = -14.6175140352301 +238000 ekin = 0.206602165162757 | erot = 0.588436180449468 | epot = -15.412552380888 | etot = -14.6175140352757 +239000 ekin = 0.200769360307635 | erot = 0.605872583258753 | epot = -15.4241559788757 | etot = -14.6175140353093 +240000 ekin = 0.195436190928488 | erot = 0.617803458378408 | epot = -15.4307536846362 | etot = -14.6175140353293 +241000 ekin = 0.190707920284559 | erot = 0.623817360381655 | epot = -15.4320393160013 | etot = -14.6175140353351 +242000 ekin = 0.186689132523883 | erot = 0.623726737660644 | epot = -15.4279299055112 | etot = -14.6175140353267 +243000 ekin = 0.18347888087463 | erot = 0.61757185737741 | epot = -15.418564773557 | etot = -14.617514035305 +244000 ekin = 0.181166166759762 | erot = 0.60561292371356 | epot = -15.4042931257446 | etot = -14.6175140352713 +245000 ekin = 0.179826690515581 | erot = 0.588311983398978 | epot = -15.3856527091421 | etot = -14.6175140352276 +246000 ekin = 0.179521473344392 | erot = 0.566306329740652 | epot = -15.3633418382609 | etot = -14.6175140351758 +247000 ekin = 0.180297726608685 | erot = 0.54037552872489 | epot = -15.3381872904519 | etot = -14.6175140351184 +248000 ekin = 0.182192022180427 | erot = 0.511404282992934 | epot = -15.3111103402306 | etot = -14.6175140350572 +249000 ekin = 0.185235475058219 | erot = 0.480343275338998 | epot = -15.2830927853917 | etot = -14.6175140349945 +250000 ekin = 0.18946032457762 | erot = 0.448169956263045 | epot = -15.2551443157728 | etot = -14.6175140349321 +251000 ekin = 0.194907020011059 | erot = 0.415851007133659 | epot = -15.2282720620165 | etot = -14.6175140348718 +252000 ekin = 0.201630699422451 | erot = 0.384307951122869 | epot = -15.2034526853603 | etot = -14.617514034815 +253000 ekin = 0.209705815254746 | erot = 0.354387113740477 | epot = -15.1816069637584 | etot = -14.6175140347632 +254000 ekin = 0.219227629545986 | erot = 0.326834860919931 | epot = -15.1635765251836 | etot = -14.6175140347177 +255000 ekin = 0.230309407956005 | erot = 0.302278768995696 | epot = -15.1501022116313 | etot = -14.6175140346796 +256000 ekin = 0.243074422920893 | erot = 0.281215109558497 | epot = -15.1418035671295 | etot = -14.6175140346501 +257000 ekin = 0.257642364628865 | erot = 0.264002762945737 | epot = -15.139159162205 | etot = -14.6175140346304 +258000 ekin = 0.274110461102935 | erot = 0.250863404057276 | epot = -15.1424878997817 | etot = -14.6175140346215 +259000 ekin = 0.292530483428745 | erot = 0.241887528332562 | epot = -15.1519320463858 | etot = -14.6175140346245 +260000 ekin = 0.312883750214262 | erot = 0.237045600990929 | epot = -15.167443385845 | etot = -14.6175140346398 +261000 ekin = 0.335057071665646 | erot = 0.23620332462488 | epot = -15.1887744309582 | etot = -14.6175140346677 +262000 ekin = 0.358823075932977 | erot = 0.239139750883904 | epot = -15.2154768615246 | etot = -14.6175140347077 +263000 ekin = 0.383828346058697 | erot = 0.24556675356939 | epot = -15.2469091343868 | etot = -14.6175140347588 +264000 ekin = 0.409592161639846 | erot = 0.25514829095879 | epot = -15.2822544874178 | etot = -14.6175140348192 +265000 ekin = 0.435517425641053 | erot = 0.267517972446926 | epot = -15.3205494329745 | etot = -14.6175140348865 +266000 ekin = 0.460913759434934 | erot = 0.28229374222826 | epot = -15.3607215366211 | etot = -14.6175140349579 +267000 ekin = 0.485031075314244 | erot = 0.299088986461549 | epot = -15.4016340968062 | etot = -14.6175140350304 +268000 ekin = 0.507100517474285 | erot = 0.317519986657596 | epot = -15.4421345392328 | etot = -14.6175140351009 +269000 ekin = 0.526378761164296 | erot = 0.337210258004039 | epot = -15.4811030543346 | etot = -14.6175140351662 +270000 ekin = 0.542191399558024 | erot = 0.357792786171182 | epot = -15.5174982209533 | etot = -14.6175140352241 +271000 ekin = 0.55397150127625 | erot = 0.378911394713957 | epot = -15.5503969312626 | etot = -14.6175140352724 +272000 ekin = 0.561290243477908 | erot = 0.400222387434508 | epot = -15.579026666222 | etot = -14.6175140353095 +273000 ekin = 0.563877614618956 | erot = 0.421397250044594 | epot = -15.6027888999983 | etot = -14.6175140353347 +274000 ekin = 0.561632338448697 | erot = 0.442126671656052 | epot = -15.6212730454525 | etot = -14.6175140353478 +275000 ekin = 0.554621238225524 | erot = 0.462125606775959 | epot = -15.6342608803503 | etot = -14.6175140353488 +276000 ekin = 0.543069132888247 | erot = 0.481138682332307 | epot = -15.6417218505594 | etot = -14.6175140353389 +277000 ekin = 0.527340979966703 | erot = 0.498945052082944 | epot = -15.6438000673687 | etot = -14.617514035319 +278000 ekin = 0.507918337218215 | erot = 0.515361832412993 | epot = -15.6407942049222 | etot = -14.617514035291 +279000 ekin = 0.485372319602766 | erot = 0.53024547360125 | epot = -15.6331318284605 | etot = -14.6175140352565 +280000 ekin = 0.460335116507262 | erot = 0.543490744710295 | epot = -15.6213398964351 | etot = -14.6175140352175 +281000 ekin = 0.433471859961099 | erot = 0.555027349455695 | epot = -15.606013244593 | etot = -14.6175140351762 +282000 ekin = 0.405454262481042 | erot = 0.564814480005611 | epot = -15.5877827776215 | etot = -14.6175140351348 +283000 ekin = 0.376937038993841 | erot = 0.572833827991569 | epot = -15.56728490208 | etot = -14.6175140350946 +284000 ekin = 0.348537747962758 | erot = 0.579081711929156 | epot = -15.5451334949486 | etot = -14.6175140350567 +285000 ekin = 0.320820372083395 | erot = 0.583561068644996 | epot = -15.5218954757513 | etot = -14.6175140350229 +286000 ekin = 0.294282726921591 | erot = 0.586274110944376 | epot = -15.49807087286 | etot = -14.617514034994 +287000 ekin = 0.269347634013421 | erot = 0.58721647590847 | epot = -15.4740781448926 | etot = -14.6175140349707 +288000 ekin = 0.246357704467551 | erot = 0.586373659771232 | epot = -15.450245399192 | etot = -14.6175140349532 +289000 ekin = 0.22557352214567 | erot = 0.583720426230562 | epot = -15.4268079833179 | etot = -14.6175140349417 +290000 ekin = 0.207174962818393 | erot = 0.57922365744791 | epot = -15.4039126552014 | etot = -14.6175140349351 +291000 ekin = 0.191265313940187 | erot = 0.572848780862473 | epot = -15.3816281297352 | etot = -14.6175140349326 +292000 ekin = 0.177877757396419 | erot = 0.564569470031942 | epot = -15.3599612623613 | etot = -14.617514034933 +293000 ekin = 0.166983649288418 | erot = 0.554379837681261 | epot = -15.3388775219044 | etot = -14.6175140349348 +294000 ekin = 0.158501898150678 | erot = 0.542307895558042 | epot = -15.3183238286452 | etot = -14.6175140349364 +295000 ekin = 0.152308641379645 | erot = 0.528428741575596 | epot = -15.298251417892 | etot = -14.6175140349367 +296000 ekin = 0.148246390134139 | erot = 0.512875830575803 | epot = -15.2786362556445 | etot = -14.6175140349346 +297000 ekin = 0.146131889948737 | erot = 0.495848833634457 | epot = -15.2594947585125 | etot = -14.6175140349293 +298000 ekin = 0.145762142540829 | erot = 0.477616979344766 | epot = -15.2408931568064 | etot = -14.6175140349208 +299000 ekin = 0.146918339842591 | erot = 0.458517327975552 | epot = -15.2229497027275 | etot = -14.6175140349094 +300000 ekin = 0.149367830717969 | erot = 0.438948042713275 | epot = -15.205829908327 | etot = -14.6175140348958 +301000 ekin = 0.152864610233931 | erot = 0.419357266834875 | epot = -15.1897359119496 | etot = -14.6175140348808 +302000 ekin = 0.157149122640062 | erot = 0.400228590599294 | epot = -15.1748917481051 | etot = -14.6175140348658 +303000 ekin = 0.16194834771892 | erot = 0.382064246008704 | epot = -15.1615266285792 | etot = -14.6175140348516 +304000 ekin = 0.166977167327322 | erot = 0.365367110080369 | epot = -15.1498583122469 | etot = -14.6175140348392 +305000 ekin = 0.171941885875759 | erot = 0.350622387002877 | epot = -15.1400783077083 | etot = -14.6175140348297 +306000 ekin = 0.176546522696758 | erot = 0.338279561365245 | epot = -15.1323401188853 | etot = -14.6175140348233 +307000 ekin = 0.180502080572099 | erot = 0.328734935092634 | epot = -15.1267510504853 | etot = -14.6175140348206 +308000 ekin = 0.183539117579173 | erot = 0.32231506851894 | epot = -15.1233682209196 | etot = -14.6175140348214 +309000 ekin = 0.185422589168761 | erot = 0.31926113518105 | epot = -15.1221977591756 | etot = -14.6175140348258 +310000 ekin = 0.18596838252546 | erot = 0.319714556778101 | epot = -15.1231969741369 | etot = -14.6175140348333 +311000 ekin = 0.185060444471766 | erot = 0.323704474533048 | epot = -15.1262789538485 | etot = -14.6175140348436 +312000 ekin = 0.18266705569995 | erot = 0.331137883754578 | epot = -15.1313189743107 | etot = -14.6175140348562 +313000 ekin = 0.178854671448202 | erot = 0.341793554574001 | epot = -15.1381622608926 | etot = -14.6175140348704 +314000 ekin = 0.173797674113419 | erot = 0.355321045101389 | epot = -15.1466327541005 | etot = -14.6175140348857 +315000 ekin = 0.167782440686126 | erot = 0.371246117949507 | epot = -15.1565425935371 | etot = -14.6175140349014 +316000 ekin = 0.161204347699483 | erot = 0.388983636697569 | epot = -15.1677020193138 | etot = -14.6175140349167 +317000 ekin = 0.154556738723145 | erot = 0.407858516720337 | epot = -15.1799292903744 | etot = -14.6175140349309 +318000 ekin = 0.148411457828143 | erot = 0.427134549770667 | epot = -15.1930600425422 | etot = -14.6175140349434 +319000 ekin = 0.143391260343367 | erot = 0.446049980955804 | epot = -15.2069552762529 | etot = -14.6175140349537 +320000 ekin = 0.140135163879429 | erot = 0.463857713006082 | epot = -15.2215069118471 | etot = -14.6175140349616 +321000 ekin = 0.139258496830789 | erot = 0.479867117343116 | epot = -15.2366396491412 | etot = -14.6175140349673 +322000 ekin = 0.141309963686665 | erot = 0.493483840953484 | epot = -15.2523078396112 | etot = -14.6175140349711 +323000 ekin = 0.146728465401823 | erot = 0.504243890594755 | epot = -15.2684863909706 | etot = -14.6175140349741 +324000 ekin = 0.155802740978128 | erot = 0.511838753068286 | epot = -15.285155529024 | etot = -14.6175140349776 +325000 ekin = 0.168637192339279 | erot = 0.516129344219886 | epot = -15.3022805715426 | etot = -14.6175140349834 +326000 ekin = 0.185127492740314 | erot = 0.517147991937071 | epot = -15.31978951967 | etot = -14.6175140349926 +327000 ekin = 0.204949583924698 | erot = 0.515089155112464 | epot = -15.3375527740434 | etot = -14.6175140350062 +328000 ekin = 0.227565145375698 | erot = 0.510290835145397 | epot = -15.3553700155455 | etot = -14.6175140350244 +329000 ekin = 0.252245305620947 | erot = 0.503209396461946 | epot = -15.3729687371292 | etot = -14.6175140350463 +330000 ekin = 0.278112223737838 | erot = 0.494390678508285 | epot = -15.3900169373164 | etot = -14.6175140350703 +331000 ekin = 0.304195517643728 | erot = 0.484439927615862 | epot = -15.4061494803532 | etot = -14.6175140350936 +332000 ekin = 0.329497983391289 | erot = 0.473992405220338 | epot = -15.4210044237253 | etot = -14.6175140351137 +333000 ekin = 0.353063353197021 | erot = 0.463685785197061 | epot = -15.4342631735221 | etot = -14.617514035128 +334000 ekin = 0.374038491014966 | erot = 0.454134842084351 | epot = -15.4456873682339 | etot = -14.6175140351346 +335000 ekin = 0.391723520498624 | erot = 0.44590856262641 | epot = -15.4551461182577 | etot = -14.6175140351327 +336000 ekin = 0.405605581596876 | erot = 0.439509690041266 | epot = -15.4626293067607 | etot = -14.6175140351225 +337000 ekin = 0.415374601836511 | erot = 0.435356764652945 | epot = -15.4682454015947 | etot = -14.6175140351053 +338000 ekin = 0.420921997008494 | erot = 0.4337688621957 | epot = -15.4722048942871 | etot = -14.6175140350829 +339000 ekin = 0.422325110445994 | erot = 0.434953376212245 | epot = -15.4747925217162 | etot = -14.6175140350579 +340000 ekin = 0.419821259879065 | erot = 0.438997304560045 | epot = -15.4763325994719 | etot = -14.6175140350328 +341000 ekin = 0.413775534579932 | erot = 0.445862573585468 | epot = -15.4771521431752 | etot = -14.6175140350098 +342000 ekin = 0.404646174019828 | erot = 0.455385967573506 | epot = -15.4775461765844 | etot = -14.617514034991 +343000 ekin = 0.392950705832007 | erot = 0.467284215126369 | epot = -15.4777489559361 | etot = -14.6175140349777 +344000 ekin = 0.379235231728315 | erot = 0.481164689425287 | epot = -15.4779139561242 | etot = -14.6175140349706 +345000 ekin = 0.364048459932831 | erot = 0.49654196729344 | epot = -15.4781044621959 | etot = -14.6175140349696 +346000 ekin = 0.347921358320248 | erot = 0.512860132814242 | epot = -15.4782955261082 | etot = -14.6175140349738 +347000 ekin = 0.331352665808313 | erot = 0.529520204052381 | epot = -15.4783869048424 | etot = -14.6175140349817 +348000 ekin = 0.314799955037007 | erot = 0.545911447468509 | epot = -15.478225437497 | etot = -14.6175140349915 +349000 ekin = 0.298675493175969 | erot = 0.561444708833552 | epot = -15.4776342370106 | etot = -14.6175140350011 +350000 ekin = 0.28334581552179 | erot = 0.575585348315622 | epot = -15.4764451988457 | etot = -14.6175140350083 +351000 ekin = 0.269133730328657 | erot = 0.587883045338955 | epot = -15.474530810679 | etot = -14.6175140350114 +352000 ekin = 0.256321431306528 | erot = 0.597995738138102 | epot = -15.4718312044538 | etot = -14.6175140350092 +353000 ekin = 0.245153509655857 | erot = 0.605705335206491 | epot = -15.4683728798634 | etot = -14.617514035001 +354000 ekin = 0.235838910987786 | erot = 0.610923562934953 | epot = -15.4642765089099 | etot = -14.6175140349872 +355000 ekin = 0.228551231301984 | erot = 0.613687305426088 | epot = -15.4597525716969 | etot = -14.6175140349688 +356000 ekin = 0.223427131308619 | erot = 0.61414390282533 | epot = -15.4550850690815 | etot = -14.6175140349475 +357000 ekin = 0.220563006919496 | erot = 0.612527933402533 | epot = -15.4506049752473 | etot = -14.6175140349253 +358000 ekin = 0.220010333199303 | erot = 0.609131855544879 | epot = -15.4466562236489 | etot = -14.6175140349047 +359000 ekin = 0.221770268741646 | erot = 0.604273418958276 | epot = -15.443557722588 | etot = -14.6175140348881 +360000 ekin = 0.225788163654918 | erot = 0.598262925571842 | epot = -15.4415651241044 | etot = -14.6175140348777 +361000 ekin = 0.231948578438913 | erot = 0.59137325198523 | epot = -15.4408358652996 | etot = -14.6175140348754 +362000 ekin = 0.240071331019464 | erot = 0.583815109039738 | epot = -15.4414004749418 | etot = -14.6175140348826 +363000 ekin = 0.249908988059078 | erot = 0.575719406612622 | epot = -15.4431424295716 | etot = -14.6175140348999 +364000 ekin = 0.261146140583132 | erot = 0.56712790648618 | epot = -15.4457880819966 | etot = -14.6175140349273 +365000 ekin = 0.273400773646818 | erot = 0.557992653604894 | epot = -15.4489074622159 | etot = -14.6175140349642 +366000 ekin = 0.286228056504663 | erot = 0.548184015757871 | epot = -15.4519261072718 | etot = -14.6175140350093 +367000 ekin = 0.299126926926786 | erot = 0.537506547610907 | epot = -15.4541475095983 | etot = -14.6175140350606 +368000 ekin = 0.311549892639084 | erot = 0.525721330951755 | epot = -15.4547852587065 | etot = -14.6175140351156 +369000 ekin = 0.322916493342769 | erot = 0.512572942753926 | epot = -15.4530034712682 | etot = -14.6175140351715 +370000 ekin = 0.332630833324557 | erot = 0.497818805481132 | epot = -15.4479636740308 | etot = -14.6175140352251 +371000 ekin = 0.340103492446634 | erot = 0.481258447415918 | epot = -15.4388759751356 | etot = -14.6175140352731 +372000 ekin = 0.344777943664193 | erot = 0.462760223983496 | epot = -15.4250522029596 | etot = -14.6175140353119 +373000 ekin = 0.346161332162081 | erot = 0.442283380417406 | epot = -15.405958747918 | etot = -14.6175140353385 +374000 ekin = 0.343859062980667 | erot = 0.419893962766177 | epot = -15.3812670610967 | etot = -14.6175140353498 +375000 ekin = 0.337612023151491 | erot = 0.395773904235502 | epot = -15.35089996273 | etot = -14.617514035343 +376000 ekin = 0.327334336193659 | erot = 0.370223433835828 | epot = -15.3150718053453 | etot = -14.6175140353159 +377000 ekin = 0.313148263712968 | erot = 0.3436575453366 | epot = -15.2743198443167 | etot = -14.6175140352671 +378000 ekin = 0.295411338277735 | erot = 0.316597454537734 | epot = -15.2295228280119 | etot = -14.6175140351964 +379000 ekin = 0.274729408510529 | erot = 0.289657740939432 | epot = -15.1819011845551 | etot = -14.6175140351051 +380000 ekin = 0.251948675267414 | erot = 0.263529414055011 | epot = -15.1329921243187 | etot = -14.6175140349963 +381000 ekin = 0.228120837035203 | erot = 0.238958749468097 | epot = -15.0845936213794 | etot = -14.6175140348761 +382000 ekin = 0.204438854506746 | erot = 0.216721270519329 | epot = -15.0386741597779 | etot = -14.6175140347518 +383000 ekin = 0.182146263755385 | erot = 0.19759188098445 | epot = -14.9972521793722 | etot = -14.6175140346323 +384000 ekin = 0.162429780679522 | erot = 0.182311896924387 | epot = -14.9622557121308 | etot = -14.6175140345269 +385000 ekin = 0.146310622123822 | erot = 0.171555128911536 | epot = -14.9353797854792 | etot = -14.6175140344439 +386000 ekin = 0.134552389652403 | erot = 0.165895597224741 | epot = -14.9179620212657 | etot = -14.6175140343886 +387000 ekin = 0.127600986328395 | erot = 0.165779213534325 | epot = -14.9108942342266 | etot = -14.6175140343639 +388000 ekin = 0.125565151523028 | erot = 0.171500950984996 | epot = -14.9145801368772 | etot = -14.6175140343691 +389000 ekin = 0.128237001096973 | erot = 0.183188026636525 | epot = -14.9289390621349 | etot = -14.6175140344014 +390000 ekin = 0.135143637923168 | erot = 0.200788930663413 | epot = -14.9534466030433 | etot = -14.6175140344567 +391000 ekin = 0.145616156499953 | erot = 0.224068074688611 | epot = -14.9871982657191 | etot = -14.6175140345306 +392000 ekin = 0.158862235246809 | erot = 0.252606362171908 | epot = -15.0289826320371 | etot = -14.6175140346184 +393000 ekin = 0.174032087603698 | erot = 0.285808726839658 | epot = -15.0773548491589 | etot = -14.6175140347155 +394000 ekin = 0.190272707003915 | erot = 0.322920107512839 | epot = -15.1307068493349 | etot = -14.6175140348181 +395000 ekin = 0.206769905102427 | erot = 0.363051013228117 | epot = -15.1873349532527 | etot = -14.6175140349221 +396000 ekin = 0.222780272470673 | erot = 0.405212687947373 | epot = -15.2455069954414 | etot = -14.6175140350234 +397000 ekin = 0.23765569871957 | erot = 0.448360183482314 | epot = -15.3035299173199 | etot = -14.6175140351181 +398000 ekin = 0.250862154070766 | erot = 0.491439914329229 | epot = -15.3598161036022 | etot = -14.6175140352022 +399000 ekin = 0.261993055954332 | erot = 0.533437059170124 | epot = -15.4129441503972 | etot = -14.6175140352727 +400000 ekin = 0.270776550507805 | erot = 0.573417887949055 | epot = -15.4617084737844 | etot = -14.6175140353276 +401000 ekin = 0.277075831016468 | erot = 0.610562842823512 | epot = -15.505152709206 | etot = -14.617514035366 +402000 ekin = 0.280882158892238 | erot = 0.644187798759056 | epot = -15.5425839930397 | etot = -14.6175140353884 +403000 ekin = 0.282301228579434 | erot = 0.673752968641712 | epot = -15.5735682326173 | etot = -14.6175140353962 +404000 ekin = 0.281534519812515 | erot = 0.698860907481931 | epot = -15.5979094626858 | etot = -14.6175140353913 +405000 ekin = 0.278857975737129 | erot = 0.719246574878154 | epot = -15.6156185859915 | etot = -14.6175140353763 +406000 ekin = 0.274600555759475 | erot = 0.73476315739679 | epot = -15.6268777485094 | etot = -14.6175140353531 +407000 ekin = 0.269124923358509 | erot = 0.745367259285065 | epot = -15.6320062179673 | etot = -14.6175140353237 +408000 ekin = 0.262811853165719 | erot = 0.751106276665231 | epot = -15.63143216512 | etot = -14.6175140352891 +409000 ekin = 0.256049112192117 | erot = 0.752109968276187 | epot = -15.6256731157185 | etot = -14.6175140352502 +410000 ekin = 0.249224269809732 | erot = 0.74858433225965 | epot = -15.6153226372768 | etot = -14.6175140352074 +411000 ekin = 0.242720888553437 | erot = 0.740809103918433 | epot = -15.6010440276326 | etot = -14.6175140351607 +412000 ekin = 0.236916379506095 | erot = 0.729136085380854 | epot = -15.5835664999974 | etot = -14.6175140351104 +413000 ekin = 0.232179735243653 | erot = 0.713985498456999 | epot = -15.5636792687578 | etot = -14.6175140350572 +414000 ekin = 0.228867632642243 | erot = 0.695838652585891 | epot = -15.5422203202302 | etot = -14.6175140350021 +415000 ekin = 0.227317772307856 | erot = 0.675225695396218 | epot = -15.5200575026509 | etot = -14.6175140349469 +416000 ekin = 0.227838940777607 | erot = 0.652708261105161 | epot = -15.4980612367764 | etot = -14.6175140348937 +417000 ekin = 0.230697970866891 | erot = 0.628857925336047 | epot = -15.4770699310479 | etot = -14.617514034845 +418000 ekin = 0.236104416120681 | erot = 0.604232291329749 | epot = -15.4578507422538 | etot = -14.6175140348034 +419000 ekin = 0.244194252200401 | erot = 0.579351108945114 | epot = -15.4410593959166 | etot = -14.6175140347711 +420000 ekin = 0.255014214168464 | erot = 0.554674986841152 | epot = -15.4272032357598 | etot = -14.6175140347502 +421000 ekin = 0.268508458340295 | erot = 0.530589008736334 | epot = -15.4166115018185 | etot = -14.6175140347418 +422000 ekin = 0.284509119560496 | erot = 0.507392982380571 | epot = -15.4094161366875 | etot = -14.6175140347464 +423000 ekin = 0.302732060426934 | erot = 0.485299248118979 | epot = -15.4055453433093 | etot = -14.6175140347634 +424000 ekin = 0.322778728051398 | erot = 0.464438075670481 | epot = -15.4047308385137 | etot = -14.6175140347918 +425000 ekin = 0.344144594922637 | erot = 0.444869796712131 | epot = -15.4065284264641 | etot = -14.6175140348293 +426000 ekin = 0.366234204300038 | erot = 0.426602052983704 | epot = -15.4103502921573 | etot = -14.6175140348735 +427000 ekin = 0.388382398339816 | erot = 0.409609962240036 | epot = -15.4155063955013 | etot = -14.6175140349214 +428000 ekin = 0.409880900047524 | erot = 0.393856678091899 | epot = -15.4212516131094 | etot = -14.6175140349699 +429000 ekin = 0.430009061106479 | erot = 0.379311788381591 | epot = -15.4268348845041 | etot = -14.617514035016 +430000 ekin = 0.448067283636575 | erot = 0.3659652824005 | epot = -15.4315466010941 | etot = -14.617514035057 +431000 ekin = 0.463411378723588 | erot = 0.353835411175161 | epot = -15.4347608249895 | etot = -14.6175140350907 +432000 ekin = 0.475485941535269 | erot = 0.342969616703674 | epot = -15.4359695933546 | etot = -14.6175140351156 +433000 ekin = 0.483854704021334 | erot = 0.333438714396283 | epot = -15.4348074535483 | etot = -14.6175140351307 +434000 ekin = 0.488225698519521 | erot = 0.325325491782385 | epot = -15.4310652254377 | etot = -14.6175140351358 +435000 ekin = 0.48846961521868 | erot = 0.318709988965965 | epot = -15.4246936393157 | etot = -14.6175140351311 +436000 ekin = 0.484629100798397 | erot = 0.313653867974891 | epot = -15.4157970038909 | etot = -14.6175140351176 +437000 ekin = 0.476917712285193 | erot = 0.310186654191006 | epot = -15.4046184015729 | etot = -14.6175140350967 +438000 ekin = 0.465707830236428 | erot = 0.308296241623089 | epot = -15.3915181069294 | etot = -14.6175140350699 +439000 ekin = 0.45150753680146 | erot = 0.30792515377069 | epot = -15.3769467256113 | etot = -14.6175140350391 +440000 ekin = 0.434927659014138 | erot = 0.308973010492868 | epot = -15.3614147045135 | etot = -14.6175140350065 +441000 ekin = 0.416641657349937 | erot = 0.311304747383582 | epot = -15.3454604397074 | etot = -14.6175140349739 +442000 ekin = 0.397341542601571 | erot = 0.314762618736297 | epot = -15.3296181962812 | etot = -14.6175140349433 +443000 ekin = 0.377694362715545 | erot = 0.319179725729324 | epot = -15.314388123361 | etot = -14.6175140349161 +444000 ekin = 0.358304425136817 | erot = 0.32439329819003 | epot = -15.3002117582203 | etot = -14.6175140348934 +445000 ekin = 0.339684383335156 | erot = 0.330254911559461 | epot = -15.2874533297707 | etot = -14.6175140348761 +446000 ekin = 0.322237701351822 | erot = 0.336636009508 | epot = -15.2763877457241 | etot = -14.6175140348643 +447000 ekin = 0.30625308658371 | erot = 0.34342824275766 | epot = -15.2671953641993 | etot = -14.6175140348579 +448000 ekin = 0.291909091343975 | erot = 0.350538602019967 | epot = -15.2599617282208 | etot = -14.6175140348568 +449000 ekin = 0.279285717664377 | erot = 0.357880263087886 | epot = -15.254680015613 | etot = -14.6175140348608 +450000 ekin = 0.268379332693754 | erot = 0.365360767815974 | epot = -15.2512541353793 | etot = -14.6175140348696 +451000 ekin = 0.259117719163031 | erot = 0.372869677558793 | epot = -15.2495014316051 | etot = -14.6175140348833 +452000 ekin = 0.251373384973835 | erot = 0.380268095669032 | epot = -15.2491555155445 | etot = -14.6175140349017 +453000 ekin = 0.24497482412797 | erot = 0.387382402362676 | epot = -15.2498712614149 | etot = -14.6175140349243 +454000 ekin = 0.239716691076598 | erot = 0.394004131859313 | epot = -15.251234857886 | etot = -14.6175140349501 +455000 ekin = 0.235370413814522 | erot = 0.399897145639913 | epot = -15.252781594432 | etot = -14.6175140349776 +456000 ekin = 0.231696513790871 | erot = 0.404812188422525 | epot = -15.254022737218 | etot = -14.6175140350046 +457000 ekin = 0.22845901443235 | erot = 0.408507709512969 | epot = -15.2544807589739 | etot = -14.6175140350285 +458000 ekin = 0.225441196082656 | erot = 0.41077470562198 | epot = -15.2537299367515 | etot = -14.6175140350469 +459000 ekin = 0.22246101894078 | erot = 0.411462514810095 | epot = -15.251437568808 | etot = -14.6175140350572 +460000 ekin = 0.219384094438714 | erot = 0.410502136527495 | epot = -15.2474002660241 | etot = -14.6175140350579 +461000 ekin = 0.21613224524022 | erot = 0.40792384413126 | epot = -15.2415701244196 | etot = -14.6175140350481 +462000 ekin = 0.212686361973382 | erot = 0.403866554422734 | epot = -15.2340669514243 | etot = -14.6175140350282 +463000 ekin = 0.209083218482854 | erot = 0.398577486489151 | epot = -15.2251747399712 | etot = -14.6175140349992 +464000 ekin = 0.20540688826373 | erot = 0.392401883856613 | epot = -15.2153228070836 | etot = -14.6175140349633 +465000 ekin = 0.201776197881068 | erot = 0.385763783461919 | epot = -15.2050540162659 | etot = -14.6175140349229 +466000 ekin = 0.198330130961181 | erot = 0.379139817336986 | epot = -15.1949839831793 | etot = -14.6175140348811 +467000 ekin = 0.195213224017124 | erot = 0.373028711257475 | epot = -15.1857559701151 | etot = -14.6175140348405 +468000 ekin = 0.192562810062158 | erot = 0.367919448414916 | epot = -15.1779962932808 | etot = -14.6175140348037 +469000 ekin = 0.190499545154769 | erot = 0.364261004085612 | epot = -15.1722745840131 | etot = -14.6175140347727 +470000 ekin = 0.18912208603274 | erot = 0.362436180586983 | epot = -15.1690723013684 | etot = -14.6175140347487 +471000 ekin = 0.188506156938867 | erot = 0.362741456207278 | epot = -15.1687616478786 | etot = -14.6175140347325 +472000 ekin = 0.188707621222394 | erot = 0.365373993438347 | epot = -15.1715956493845 | etot = -14.6175140347238 +473000 ekin = 0.189768618622282 | erot = 0.370426120543888 | epot = -15.1777087738883 | etot = -14.6175140347222 +474000 ekin = 0.191725397341772 | erot = 0.377886798112635 | epot = -15.1871262301808 | etot = -14.6175140347264 +475000 ekin = 0.194616213071371 | erot = 0.387648901412467 | epot = -15.1997791492193 | etot = -14.6175140347354 +476000 ekin = 0.19848763616133 | erot = 0.399520678155556 | epot = -15.2155223490651 | etot = -14.6175140347483 +477000 ekin = 0.203397790430575 | erot = 0.413239540254448 | epot = -15.234151365449 | etot = -14.617514034764 +478000 ekin = 0.209415519783994 | erot = 0.428486466926518 | epot = -15.2554160214928 | etot = -14.6175140347823 +479000 ekin = 0.216615156595488 | erot = 0.444899686771521 | epot = -15.2790288781697 | etot = -14.6175140348027 +480000 ekin = 0.225067223158495 | erot = 0.462086880017487 | epot = -15.3046681380014 | etot = -14.6175140348255 +481000 ekin = 0.234826185148526 | erot = 0.479635803738694 | epot = -15.3319760237382 | etot = -14.6175140348509 +482000 ekin = 0.24591693935593 | erot = 0.497123799837189 | epot = -15.3605547740723 | etot = -14.6175140348792 +483000 ekin = 0.258322039581471 | erot = 0.514126984880484 | epot = -15.3899630593723 | etot = -14.6175140349103 +484000 ekin = 0.271971667055458 | erot = 0.530229960568097 | epot = -15.4197156625675 | etot = -14.617514034944 +485000 ekin = 0.286738030810237 | erot = 0.545036619609161 | epot = -15.4492886853988 | etot = -14.6175140349794 +486000 ekin = 0.302435294442602 | erot = 0.558182125190157 | epot = -15.4781314546481 | etot = -14.6175140350154 +487000 ekin = 0.318825369858635 | erot = 0.569345540302413 | epot = -15.5056849452114 | etot = -14.6175140350504 +488000 ekin = 0.335629120856599 | erot = 0.578262027782435 | epot = -15.5314051837218 | etot = -14.6175140350827 +489000 ekin = 0.352541803825719 | erot = 0.584733173542254 | epot = -15.5547890124787 | etot = -14.6175140351108 +490000 ekin = 0.369251041133798 | erot = 0.58863390237619 | epot = -15.5753989786432 | etot = -14.6175140351332 +491000 ekin = 0.385455339944008 | erot = 0.589914693970058 | epot = -15.5928840690631 | etot = -14.6175140351491 +492000 ekin = 0.40088115647899 | erot = 0.588598334680754 | epot = -15.6069935263179 | etot = -14.6175140351581 +493000 ekin = 0.415296746377553 | erot = 0.584771169137649 | epot = -15.6175819506758 | etot = -14.6175140351606 +494000 ekin = 0.428521503102931 | erot = 0.578569614095801 | epot = -15.6246051523561 | etot = -14.6175140351573 +495000 ekin = 0.440430011858771 | erot = 0.570163426568569 | epot = -15.6281074735768 | etot = -14.6175140351495 +496000 ekin = 0.450950706316734 | erot = 0.559737766477586 | epot = -15.628202507933 | etot = -14.6175140351387 +497000 ekin = 0.460059581798191 | erot = 0.547476355485745 | epot = -15.6250499724103 | etot = -14.6175140351264 +498000 ekin = 0.467769906492318 | erot = 0.533547985555278 | epot = -15.6188319271617 | etot = -14.6175140351141 +499000 ekin = 0.474119221073082 | erot = 0.518098277332704 | epot = -15.6097315335085 | etot = -14.6175140351027 +500000 ekin = 0.47915510663518 | erot = 0.501247978937513 | epot = -15.5979171206656 | etot = -14.6175140350929 +501000 ekin = 0.482921233338969 | erot = 0.483098304082662 | epot = -15.5835335725064 | etot = -14.6175140350848 +502000 ekin = 0.485445093649088 | erot = 0.463742920559554 | epot = -15.5667020492864 | etot = -14.6175140350777 +503000 ekin = 0.486728599209648 | erot = 0.443285305605623 | epot = -15.5475279398862 | etot = -14.6175140350709 +504000 ekin = 0.486742408087926 | erot = 0.421859374631785 | epot = -15.5261158177828 | etot = -14.6175140350631 +505000 ekin = 0.485424480827694 | erot = 0.399650657768087 | epot = -15.5025891736488 | etot = -14.617514035053 +506000 ekin = 0.48268297341187 | erot = 0.376914939267219 | epot = -15.4771119477182 | etot = -14.6175140350392 +507000 ekin = 0.478403198154612 | erot = 0.353991273961029 | epot = -15.4499085071364 | etot = -14.6175140350208 +508000 ekin = 0.472458052935441 | erot = 0.331306710133916 | epot = -15.4212787980666 | etot = -14.6175140349972 +509000 ekin = 0.46472106285539 | erot = 0.309370883447747 | epot = -15.3916059812718 | etot = -14.6175140349687 +510000 ekin = 0.455081004104095 | erot = 0.288759823578743 | epot = -15.3613548626186 | etot = -14.6175140349358 +511000 ekin = 0.443456979180403 | erot = 0.270089690707411 | epot = -15.3310607047875 | etot = -14.6175140348996 +512000 ekin = 0.429812848219575 | erot = 0.25398253489869 | epot = -15.3013094179802 | etot = -14.6175140348619 +513000 ekin = 0.414169942618988 | erot = 0.241027258547328 | epot = -15.2727112359908 | etot = -14.6175140348245 +514000 ekin = 0.396617122319459 | erot = 0.231739657368316 | epot = -15.245870814477 | etot = -14.6175140347893 +515000 ekin = 0.377317407138787 | erot = 0.226525548757195 | epot = -15.2213569906539 | etot = -14.6175140347579 +516000 ekin = 0.356510629533613 | erot = 0.225650587239684 | epot = -15.1996752515051 | etot = -14.6175140347318 +517000 ekin = 0.334511811731556 | erot = 0.229219509886492 | epot = -15.1812453563299 | etot = -14.6175140347118 +518000 ekin = 0.311705249160021 | erot = 0.23716641592675 | epot = -15.1663856997854 | etot = -14.6175140346987 +519000 ekin = 0.288534562405509 | erot = 0.249256456193826 | epot = -15.1553050532917 | etot = -14.6175140346923 +520000 ekin = 0.265489234982404 | erot = 0.265098165451267 | epot = -15.1481014351262 | etot = -14.6175140346925 +521000 ekin = 0.243088358087729 | erot = 0.284164745160129 | epot = -15.1447671379464 | etot = -14.6175140346986 +522000 ekin = 0.221862437060792 | erot = 0.305821970140486 | epot = -15.1451984419111 | etot = -14.6175140347098 +523000 ekin = 0.202334169776215 | erot = 0.329360070797338 | epot = -15.149208275299 | etot = -14.6175140347255 +524000 ekin = 0.184999091076189 | erot = 0.354026911471086 | epot = -15.1565400372918 | etot = -14.6175140347445 +525000 ekin = 0.170306912739355 | erot = 0.379059948771691 | epot = -15.1668808962774 | etot = -14.6175140347664 +526000 ekin = 0.158644243148445 | erot = 0.403715126925631 | epot = -15.1798734048646 | etot = -14.6175140347905 +527000 ekin = 0.150319367666608 | erot = 0.427291025812717 | epot = -15.1951244282958 | etot = -14.6175140348165 +528000 ekin = 0.145549592055318 | erot = 0.449147424933815 | epot = -15.2122110518333 | etot = -14.6175140348441 +529000 ekin = 0.144451603984815 | erot = 0.46871812185095 | epot = -15.2306837607091 | etot = -14.6175140348734 +530000 ekin = 0.147035267138349 | erot = 0.485518371011605 | epot = -15.2500676730542 | etot = -14.6175140349042 +531000 ekin = 0.153201203684292 | erot = 0.499147835497304 | epot = -15.2698630741182 | etot = -14.6175140349366 +532000 ekin = 0.162742448479717 | erot = 0.509290301682708 | epot = -15.2895467851327 | etot = -14.6175140349702 +533000 ekin = 0.175350354881916 | erot = 0.515711587206721 | epot = -15.3085759770934 | etot = -14.6175140350047 +534000 ekin = 0.190624856013519 | erot = 0.518257146630614 | epot = -15.3263960376834 | etot = -14.6175140350393 +535000 ekin = 0.208088493536824 | erot = 0.516850140104756 | epot = -15.3424526687142 | etot = -14.6175140350726 +536000 ekin = 0.227204325842689 | erot = 0.511491240065728 | epot = -15.3562096010119 | etot = -14.6175140351035 +537000 ekin = 0.247396768812984 | erot = 0.502260311074185 | epot = -15.3671711150173 | etot = -14.6175140351302 +538000 ekin = 0.268074342413392 | erot = 0.489319600961478 | epot = -15.3749079785256 | etot = -14.6175140351508 +539000 ekin = 0.288653182933449 | erot = 0.4729176796722 | epot = -15.3790848977693 | etot = -14.6175140351637 +540000 ekin = 0.308579985825782 | erot = 0.453392904739592 | epot = -15.3794869257329 | etot = -14.6175140351675 +541000 ekin = 0.327353008191246 | erot = 0.431174973010967 | epot = -15.3760420163633 | etot = -14.6175140351611 +542000 ekin = 0.344539853506965 | erot = 0.406783142889028 | epot = -15.3688370315399 | etot = -14.6175140351439 +543000 ekin = 0.359790986513993 | erot = 0.380819988063805 | epot = -15.3581250096939 | etot = -14.6175140351161 +544000 ekin = 0.37284826309085 | erot = 0.353960030672464 | epot = -15.344322328842 | etot = -14.6175140350787 +545000 ekin = 0.383548167009815 | erot = 0.326933212481791 | epot = -15.3279954145248 | etot = -14.6175140350332 +546000 ekin = 0.391819867385749 | erot = 0.300503784237994 | epot = -15.3098376866053 | etot = -14.6175140349815 +547000 ekin = 0.397678590182396 | erot = 0.275445713887096 | epot = -15.2906383389958 | etot = -14.6175140349263 +548000 ekin = 0.401215088504832 | erot = 0.252516050366015 | epot = -15.2712451737408 | etot = -14.6175140348699 +549000 ekin = 0.402582175512791 | erot = 0.232427794767637 | epot = -15.2525240050959 | etot = -14.6175140348155 +550000 ekin = 0.401979352687969 | erot = 0.215823740833009 | epot = -15.2353171282862 | etot = -14.6175140347652 +551000 ekin = 0.399636550193996 | erot = 0.203252510909739 | epot = -15.220403095825 | etot = -14.6175140347213 +552000 ekin = 0.395797934840894 | erot = 0.195147714573778 | epot = -15.2084596841007 | etot = -14.617514034686 +553000 ekin = 0.390706676476196 | erot = 0.191810879117336 | epot = -15.2000315902546 | etot = -14.6175140346611 +554000 ekin = 0.384591526958096 | erot = 0.19339860945437 | epot = -15.1955041710601 | etot = -14.6175140346476 +555000 ekin = 0.377656068332676 | erot = 0.199914362894006 | epot = -15.1950844658734 | etot = -14.6175140346467 +556000 ekin = 0.370071512615683 | erot = 0.211205266307111 | epot = -15.1987908135806 | etot = -14.6175140346578 +557000 ekin = 0.361973939272813 | erot = 0.226964515102972 | epot = -15.2064524890562 | etot = -14.6175140346805 +558000 ekin = 0.353466765020817 | erot = 0.246739996102199 | epot = -15.2177207958362 | etot = -14.6175140347132 +559000 ekin = 0.344628961765223 | erot = 0.269949765670651 | epot = -15.2320927621895 | etot = -14.6175140347536 +560000 ekin = 0.335528980568065 | erot = 0.295904778796298 | epot = -15.248947794163 | etot = -14.6175140347986 +561000 ekin = 0.326243446081694 | erot = 0.32383871490908 | epot = -15.2675961958353 | etot = -14.6175140348445 +562000 ekin = 0.316878486813705 | erot = 0.352943857553535 | epot = -15.2873363792542 | etot = -14.617514034887 +563000 ekin = 0.307590234581993 | erot = 0.382410843957943 | epot = -15.3075151134627 | etot = -14.6175140349227 +564000 ekin = 0.298599911427723 | erot = 0.411468934029848 | epot = -15.3275828804063 | etot = -14.6175140349488 +565000 ekin = 0.290198521501613 | erot = 0.439422606477982 | epot = -15.3471351629436 | etot = -14.617514034964 +566000 ekin = 0.282736992095915 | erot = 0.465680158920146 | epot = -15.3659311859852 | etot = -14.6175140349691 +567000 ekin = 0.276599956454237 | erot = 0.489770841523137 | epot = -15.3838848329439 | etot = -14.6175140349665 +568000 ekin = 0.272165052790849 | erot = 0.51134888782089 | epot = -15.4010279755719 | etot = -14.6175140349602 +569000 ekin = 0.269753809413351 | erot = 0.530185258477429 | epot = -15.4174531028455 | etot = -14.6175140349547 +570000 ekin = 0.269583567607364 | erot = 0.546150320474836 | epot = -15.4332479230362 | etot = -14.617514034954 +571000 ekin = 0.271731068577875 | erot = 0.559192265325752 | epot = -15.4484373688642 | etot = -14.6175140349606 +572000 ekin = 0.276116495687091 | erot = 0.569316321634121 | epot = -15.4629468522959 | etot = -14.6175140349747 +573000 ekin = 0.282512256444534 | erot = 0.576569321998237 | epot = -15.4765956134374 | etot = -14.6175140349946 +574000 ekin = 0.290574483947443 | erot = 0.58103049076154 | epot = -15.4891190097262 | etot = -14.6175140350172 +575000 ekin = 0.299890113326593 | erot = 0.582808418137594 | epot = -15.5002125665028 | etot = -14.6175140350386 +576000 ekin = 0.310029076130859 | erot = 0.582041678954832 | epot = -15.5095847901412 | etot = -14.6175140350555 +577000 ekin = 0.320591144135675 | erot = 0.578899817193377 | epot = -15.5170049963946 | etot = -14.6175140350655 +578000 ekin = 0.331239680817734 | erot = 0.573581904321388 | epot = -15.5223356202072 | etot = -14.6175140350681 +579000 ekin = 0.341718767395713 | erot = 0.566311213814816 | epot = -15.5255440162742 | etot = -14.6175140350637 +580000 ekin = 0.351854361646192 | erot = 0.557326170820746 | epot = -15.5266945675209 | etot = -14.617514035054 +581000 ekin = 0.361543170719959 | erot = 0.546869043111512 | epot = -15.5259262488727 | etot = -14.6175140350412 +582000 ekin = 0.370734291431731 | erot = 0.535174473618127 | epot = -15.5234228000774 | etot = -14.6175140350275 +583000 ekin = 0.37940854514636 | erot = 0.522459863754317 | epot = -15.5193824439152 | etot = -14.6175140350145 +584000 ekin = 0.387559338332064 | erot = 0.50891899993969 | epot = -15.5139923732753 | etot = -14.6175140350036 +585000 ekin = 0.395177418309436 | erot = 0.494719483694829 | epot = -15.5074109369994 | etot = -14.6175140349952 +586000 ekin = 0.402240533516594 | erot = 0.480003760424791 | epot = -15.4997583289309 | etot = -14.6175140349895 +587000 ekin = 0.408707997145263 | erot = 0.464893014294175 | epot = -15.4911150464257 | etot = -14.6175140349862 +588000 ekin = 0.41451954577295 | erot = 0.449492951760516 | epot = -15.4815265325182 | etot = -14.6175140349847 +589000 ekin = 0.419597612555334 | erot = 0.43390048790532 | epot = -15.4710121354448 | etot = -14.6175140349841 +590000 ekin = 0.423852083806567 | erot = 0.418210489542958 | epot = -15.4595766083332 | etot = -14.6175140349837 +591000 ekin = 0.427186671517479 | erot = 0.402521929657892 | epot = -15.447222636158 | etot = -14.6175140349826 +592000 ekin = 0.429506137373686 | erot = 0.386943005728737 | epot = -15.4339631780827 | etot = -14.6175140349802 +593000 ekin = 0.430723706116615 | erot = 0.371594936609099 | epot = -15.4198326777017 | etot = -14.617514034976 +594000 ekin = 0.430768094953839 | erot = 0.356614269836478 | epot = -15.4048963997596 | etot = -14.6175140349693 +595000 ekin = 0.42958966483036 | erot = 0.34215360916983 | epot = -15.3892573089602 | etot = -14.61751403496 +596000 ekin = 0.427165296133674 | erot = 0.328380718540701 | epot = -15.3730600496226 | etot = -14.6175140349482 +597000 ekin = 0.423501658500188 | erot = 0.315475989401846 | epot = -15.3564916828361 | etot = -14.617514034934 +598000 ekin = 0.418636501255824 | erot = 0.30362835958022 | epot = -15.3397788957539 | etot = -14.6175140349178 +599000 ekin = 0.412638207582771 | erot = 0.293029673722298 | epot = -15.3231819162053 | etot = -14.6175140349002 +600000 ekin = 0.405603414753992 | erot = 0.283867637225037 | epot = -15.306985086861 | etot = -14.6175140348819 +601000 ekin = 0.397652939448924 | erot = 0.27631757335997 | epot = -15.2914845476729 | etot = -14.617514034864 +602000 ekin = 0.388926339151977 | erot = 0.270533300127966 | epot = -15.2769736741272 | etot = -14.6175140348472 +603000 ekin = 0.379575547711323 | erot = 0.266637582798157 | epot = -15.2637271653422 | etot = -14.6175140348327 +604000 ekin = 0.369758112224678 | erot = 0.264712769809213 | epot = -15.2519849168553 | etot = -14.6175140348214 +605000 ekin = 0.359630614964776 | erot = 0.264792359550131 | epot = -15.241937009329 | etot = -14.617514034814 +606000 ekin = 0.349342882571482 | erot = 0.266854337886994 | epot = -15.2337112552696 | etot = -14.6175140348111 +607000 ekin = 0.339033558751721 | erot = 0.270817131627805 | epot = -15.2273647251923 | etot = -14.6175140348128 +608000 ekin = 0.328827538259558 | erot = 0.276538908097645 | epot = -15.2228804811762 | etot = -14.617514034819 +609000 ekin = 0.318835621087791 | erot = 0.283820700144912 | epot = -15.2201703560617 | etot = -14.617514034829 +610000 ekin = 0.309156542568471 | erot = 0.292413461056483 | epot = -15.2190840384669 | etot = -14.617514034842 +611000 ekin = 0.29988127210835 | erot = 0.302028697870677 | epot = -15.2194240048356 | etot = -14.6175140348566 +612000 ekin = 0.291099167856382 | erot = 0.312351863790435 | epot = -15.2209650665183 | etot = -14.6175140348715 +613000 ekin = 0.282905257831731 | erot = 0.323057294042835 | epot = -15.2234765867597 | etot = -14.6175140348851 +614000 ekin = 0.275407632339994 | erot = 0.333823223653581 | epot = -15.2267448908899 | etot = -14.6175140348963 +615000 ekin = 0.268733725567278 | erot = 0.344345386321387 | epot = -15.2305931467927 | etot = -14.617514034904 +616000 ekin = 0.263034181136557 | erot = 0.35434787992739 | epot = -15.2348960959719 | etot = -14.6175140349079 +617000 ekin = 0.258483071857821 | erot = 0.363590372787447 | epot = -15.2395874795532 | etot = -14.6175140349079 +618000 ekin = 0.255273496413574 | erot = 0.371871254538827 | epot = -15.2446587858571 | etot = -14.6175140349047 +619000 ekin = 0.253608004174632 | erot = 0.37902692128715 | epot = -15.2501489603613 | etot = -14.6175140348995 +620000 ekin = 0.253683881421992 | erot = 0.384927934513618 | epot = -15.2561258508295 | etot = -14.6175140348939 +621000 ekin = 0.255674023709804 | erot = 0.389473226071993 | epot = -15.2626612846714 | etot = -14.6175140348896 +622000 ekin = 0.25970485336757 | erot = 0.392583779639758 | epot = -15.2698026678959 | etot = -14.6175140348885 +623000 ekin = 0.265833429999403 | erot = 0.394197274405735 | epot = -15.2775447392974 | etot = -14.6175140348923 +624000 ekin = 0.274026439188228 | erot = 0.394265031624551 | epot = -15.2858055057147 | etot = -14.6175140349019 +625000 ekin = 0.284144015738384 | erot = 0.392752285176118 | epot = -15.2944103358322 | etot = -14.6175140349177 +626000 ekin = 0.295931256226139 | erot = 0.389642344380343 | epot = -15.3030876355457 | etot = -14.6175140349392 +627000 ekin = 0.309019727829663 | erot = 0.38494467650416 | epot = -15.3114784392987 | etot = -14.6175140349649 +628000 ekin = 0.322940275279064 | erot = 0.378706350959343 | epot = -15.3191606612307 | etot = -14.6175140349923 +629000 ekin = 0.337147043698277 | erot = 0.37102569897414 | epot = -15.3256867776908 | etot = -14.6175140350184 +630000 ekin = 0.351051052994981 | erot = 0.362066500826367 | epot = -15.3306315888613 | etot = -14.6175140350399 +631000 ekin = 0.364060148819096 | erot = 0.352070586245494 | epot = -15.333644770118 | etot = -14.6175140350534 +632000 ekin = 0.375621025661737 | erot = 0.341366514680777 | epot = -15.3345015753988 | etot = -14.6175140350563 +633000 ekin = 0.385258541224816 | erot = 0.33037209230534 | epot = -15.3331446685769 | etot = -14.6175140350467 +634000 ekin = 0.392607865616762 | erot = 0.31958895649352 | epot = -15.3297108571345 | etot = -14.6175140350242 +635000 ekin = 0.39743609727868 | erot = 0.309588318033271 | epot = -15.3245384503017 | etot = -14.6175140349897 +636000 ekin = 0.399651602685353 | erot = 0.30098809437835 | epot = -15.318153732009 | etot = -14.6175140349453 +637000 ekin = 0.399301141333129 | erot = 0.294422893568983 | epot = -15.3112380697961 | etot = -14.617514034894 +638000 ekin = 0.396556439147407 | erot = 0.290509369489655 | epot = -15.3045798434767 | etot = -14.6175140348397 +639000 ekin = 0.391692975513997 | erot = 0.289810143797434 | epot = -15.2990171540975 | etot = -14.617514034786 +640000 ekin = 0.385064212934161 | erot = 0.292799653113688 | epot = -15.2953779007847 | etot = -14.6175140347369 +641000 ekin = 0.377074355551302 | erot = 0.299834934663062 | epot = -15.2944233249094 | etot = -14.6175140346951 +642000 ekin = 0.368152133961515 | erot = 0.311133625026309 | epot = -15.2967997936509 | etot = -14.6175140346631 +643000 ekin = 0.358727298275111 | erot = 0.326760494743868 | epot = -15.3030018276614 | etot = -14.6175140346424 +644000 ekin = 0.349210670243499 | erot = 0.346622862554325 | epot = -15.3133475674317 | etot = -14.6175140346339 +645000 ekin = 0.339977915474886 | erot = 0.370474376280189 | epot = -15.3279663263927 | etot = -14.6175140346376 +646000 ekin = 0.331356734049287 | erot = 0.397926004729598 | epot = -15.3467967734319 | etot = -14.617514034653 +647000 ekin = 0.323616951062021 | erot = 0.428462692622343 | epot = -15.3695936783637 | etot = -14.6175140346794 +648000 ekin = 0.316962984679749 | erot = 0.461463981264525 | epot = -15.3959410006599 | etot = -14.6175140347156 +649000 ekin = 0.311528303721769 | erot = 0.496226945506609 | epot = -15.4252692839889 | etot = -14.6175140347605 +650000 ekin = 0.307371814502051 | erot = 0.53199011331203 | epot = -15.4568759626267 | etot = -14.6175140348127 +651000 ekin = 0.304476169211528 | erot = 0.567957247023637 | epot = -15.4899474511057 | etot = -14.6175140348705 +652000 ekin = 0.302748327843063 | erot = 0.603320352539344 | epot = -15.523582715315 | etot = -14.6175140349325 +653000 ekin = 0.302022769689561 | erot = 0.637281675063983 | epot = -15.5568184797505 | etot = -14.617514034997 +654000 ekin = 0.302067723594154 | erot = 0.669074745116258 | epot = -15.5886565037723 | etot = -14.6175140350619 +655000 ekin = 0.302594671774775 | erot = 0.697984728110365 | epot = -15.6180934350103 | etot = -14.6175140351252 +656000 ekin = 0.303271161273661 | erot = 0.723368330432067 | epot = -15.6441535268902 | etot = -14.6175140351845 +657000 ekin = 0.303736663270792 | erot = 0.744673311812443 | epot = -15.6659240103206 | etot = -14.6175140352373 +658000 ekin = 0.303620889262384 | erot = 0.761457272710392 | epot = -15.6825921972542 | etot = -14.6175140352814 +659000 ekin = 0.302563666907984 | erot = 0.773404945481054 | epot = -15.6934826477032 | etot = -14.6175140353142 +660000 ekin = 0.300235395695091 | erot = 0.780343280385843 | epot = -15.698092711415 | etot = -14.6175140353341 +661000 ekin = 0.296355710531902 | erot = 0.782250083093143 | epot = -15.6961198289647 | etot = -14.6175140353397 +662000 ekin = 0.290710478297184 | erot = 0.779257959177687 | epot = -15.6874824728051 | etot = -14.6175140353302 +663000 ekin = 0.283165147463639 | erot = 0.77165065199169 | epot = -15.6723298347614 | etot = -14.6175140353061 +664000 ekin = 0.273673427176448 | erot = 0.759850562455872 | epot = -15.6510380249006 | etot = -14.6175140352683 +665000 ekin = 0.262280913452385 | erot = 0.744397727319057 | epot = -15.6241926759903 | etot = -14.6175140352189 +666000 ekin = 0.249123647022483 | erot = 0.7259212317447 | epot = -15.5925589139278 | etot = -14.6175140351606 +667000 ekin = 0.234422061210147 | erot = 0.705104954965032 | epot = -15.5570410512716 | etot = -14.6175140350964 +668000 ekin = 0.218471158369324 | erot = 0.682650243124776 | epot = -15.5186354365237 | etot = -14.6175140350296 +669000 ekin = 0.201627981911843 | erot = 0.659238455806553 | epot = -15.4783804726815 | etot = -14.6175140349632 +670000 ekin = 0.184297501939065 | erot = 0.635496303880898 | epot = -15.43730784072 | etot = -14.6175140349001 +671000 ekin = 0.166917915805004 | erot = 0.611966525748027 | epot = -15.3963984763956 | etot = -14.6175140348426 +672000 ekin = 0.149946120674196 | erot = 0.589085832361493 | epot = -15.3565459878282 | etot = -14.6175140347926 +673000 ekin = 0.133843801904582 | erot = 0.567171306812613 | epot = -15.318529143468 | etot = -14.6175140347508 +674000 ekin = 0.119064262674576 | erot = 0.546415679820867 | epot = -15.2829939772136 | etot = -14.6175140347181 +675000 ekin = 0.106039855017085 | erot = 0.526891195482506 | epot = -15.250445085194 | etot = -14.6175140346944 +676000 ekin = 0.0951697078773878 | erot = 0.508561175678473 | epot = -15.2212449182352 | etot = -14.6175140346793 +677000 ekin = 0.086807451986192 | erot = 0.491297978909966 | epot = -15.1956194655683 | etot = -14.6175140346722 +678000 ekin = 0.0812485969712828 | erot = 0.474905301099178 | epot = -15.1736679327427 | etot = -14.6175140346722 +679000 ekin = 0.0787177619800211 | erot = 0.459143233464763 | epot = -15.1553750301234 | etot = -14.6175140346787 +680000 ekin = 0.0793562024648552 | erot = 0.443753980649329 | epot = -15.140624217805 | etot = -14.6175140346908 +681000 ekin = 0.0832104900789999 | erot = 0.428486254341784 | epot = -15.1292107791285 | etot = -14.6175140347077 +682000 ekin = 0.0902236865225188 | erot = 0.413116880933304 | epot = -15.1208546021847 | etot = -14.6175140347289 +683000 ekin = 0.100230543462408 | erot = 0.397468585264377 | epot = -15.11521316348 | etot = -14.6175140347533 +684000 ekin = 0.112958164258869 | erot = 0.381423459018597 | epot = -15.1118956580574 | etot = -14.6175140347799 +685000 ekin = 0.128033094046148 | erot = 0.364932120277307 | epot = -15.1104792491311 | etot = -14.6175140348076 +686000 ekin = 0.144995008361601 | erot = 0.348018922992647 | epot = -15.1105279661894 | etot = -14.6175140348351 +687000 ekin = 0.163316207854767 | erot = 0.330783730221022 | epot = -15.1116139729365 | etot = -14.6175140348607 +688000 ekin = 0.182425234215551 | erot = 0.313400732953855 | epot = -15.1133400020525 | etot = -14.6175140348831 +689000 ekin = 0.201732335852577 | erot = 0.296114640201443 | epot = -15.1153610109551 | etot = -14.6175140349011 +690000 ekin = 0.220654383891154 | erot = 0.279234374240434 | epot = -15.1174027930453 | etot = -14.6175140349137 +691000 ekin = 0.23863718992453 | erot = 0.263124260136862 | epot = -15.1192754849819 | etot = -14.6175140349205 +692000 ekin = 0.255173895596428 | erot = 0.248192653897472 | epot = -15.1208805844156 | etot = -14.6175140349217 +693000 ekin = 0.269818995118043 | erot = 0.234878024009109 | epot = -15.1222110540446 | etot = -14.6175140349175 +694000 ekin = 0.282198402189113 | erot = 0.223632668706427 | epot = -15.1233451058044 | etot = -14.6175140349089 +695000 ekin = 0.292016609393231 | erot = 0.214904477348993 | epot = -15.124435121639 | etot = -14.6175140348968 +696000 ekin = 0.299062308191112 | erot = 0.209117382947945 | epot = -15.1256937260212 | etot = -14.6175140348821 +697000 ekin = 0.30321380997214 | erot = 0.206651361568493 | epot = -15.1273792064064 | etot = -14.6175140348658 +698000 ekin = 0.30444525619219 | erot = 0.207822979229873 | epot = -15.1297822702705 | etot = -14.6175140348484 +699000 ekin = 0.302833983904948 | erot = 0.212867544425277 | epot = -15.1332155631607 | etot = -14.6175140348305 +700000 ekin = 0.29856859634332 | erot = 0.221923881123336 | epot = -15.1380065122785 | etot = -14.6175140348118 +701000 ekin = 0.291956369738242 | erot = 0.235022588976831 | epot = -15.1444929935074 | etot = -14.6175140347924 +702000 ekin = 0.283427734153835 | erot = 0.252078414121472 | epot = -15.153020183048 | etot = -14.6175140347727 +703000 ekin = 0.273534855576746 | erot = 0.272887068861365 | epot = -15.1639359591909 | etot = -14.6175140347528 +704000 ekin = 0.262941046164233 | erot = 0.297126498876432 | epot = -15.1775815797744 | etot = -14.6175140347337 +705000 ekin = 0.252398060444365 | erot = 0.324362359960393 | epot = -15.194274455122 | etot = -14.6175140347173 +706000 ekin = 0.242709489752073 | erot = 0.354057349893491 | epot = -15.2142808743513 | etot = -14.6175140347058 +707000 ekin = 0.234680465258637 | erot = 0.385584073394242 | epot = -15.2377785733552 | etot = -14.6175140347023 +708000 ekin = 0.229056562326157 | erot = 0.418241319394871 | epot = -15.264811916431 | etot = -14.61751403471 +709000 ekin = 0.226457657533258 | erot = 0.451273895783649 | epot = -15.2952455880485 | etot = -14.6175140347316 +710000 ekin = 0.227314828595311 | erot = 0.483896330830945 | epot = -15.3287251941949 | etot = -14.6175140347687 +711000 ekin = 0.231819479497128 | erot = 0.515320742171203 | epot = -15.3646542564898 | etot = -14.6175140348215 +712000 ekin = 0.239893150548963 | erot = 0.544788749312711 | epot = -15.4021959347498 | etot = -14.6175140348881 +713000 ekin = 0.251183758823288 | erot = 0.571606341188824 | epot = -15.4403041349766 | etot = -14.6175140349645 +714000 ekin = 0.265090036185525 | erot = 0.595179886372787 | epot = -15.4777839576035 | etot = -14.6175140350452 +715000 ekin = 0.280811306968559 | erot = 0.615050345044272 | epot = -15.5133756871366 | etot = -14.6175140351238 +716000 ekin = 0.297415784950407 | erot = 0.630922165703626 | epot = -15.5458519858478 | etot = -14.6175140351937 +717000 ekin = 0.313918116237917 | erot = 0.642683345316706 | epot = -15.5741154968041 | etot = -14.6175140352494 +718000 ekin = 0.329356373327112 | erot = 0.650413757300199 | epot = -15.597284165914 | etot = -14.6175140352867 +719000 ekin = 0.342860093484457 | erot = 0.654380316354483 | epot = -15.6147544451421 | etot = -14.6175140353032 +720000 ekin = 0.353703497403049 | erot = 0.655019233384572 | epot = -15.6262367660863 | etot = -14.6175140352987 +721000 ekin = 0.361340844905849 | erot = 0.652906431496321 | epot = -15.6317613116767 | etot = -14.6175140352745 +722000 ekin = 0.365423978941575 | erot = 0.648719378780931 | epot = -15.6316573929561 | etot = -14.6175140352336 +723000 ekin = 0.365803989072306 | erot = 0.643193727890481 | epot = -15.6265117521426 | etot = -14.6175140351798 +724000 ekin = 0.362520178745313 | erot = 0.637078359573022 | epot = -15.6171125734355 | etot = -14.6175140351172 +725000 ekin = 0.355779938480366 | erot = 0.631092082280502 | epot = -15.604386055811 | etot = -14.6175140350501 +726000 ekin = 0.345932952941823 | erot = 0.625884613514235 | epot = -15.5893316014386 | etot = -14.6175140349825 +727000 ekin = 0.333442641405672 | erot = 0.622003743386422 | epot = -15.5729604197101 | etot = -14.617514034918 +728000 ekin = 0.318857050497248 | erot = 0.619869891937897 | epot = -15.5562409772948 | etot = -14.6175140348596 +729000 ekin = 0.302780724957378 | erot = 0.619758691690217 | epot = -15.5400534514572 | etot = -14.6175140348096 +730000 ekin = 0.285848455041315 | erot = 0.621791770570811 | epot = -15.5251542603814 | etot = -14.6175140347693 +731000 ekin = 0.268701272205162 | erot = 0.625935552811657 | epot = -15.5121508597566 | etot = -14.6175140347398 +732000 ekin = 0.251964649664151 | erot = 0.632007594592174 | epot = -15.5014862789777 | etot = -14.6175140347214 +733000 ekin = 0.236228569496788 | erot = 0.639689689353094 | epot = -15.4934322935639 | etot = -14.617514034714 +734000 ekin = 0.222028960746823 | erot = 0.648546698715163 | epot = -15.4880896941794 | etot = -14.6175140347174 +735000 ekin = 0.209830023527925 | erot = 0.658049804517654 | epot = -15.4853938627761 | etot = -14.6175140347305 +736000 ekin = 0.200007166761159 | erot = 0.667602683399479 | epot = -15.4851238849135 | etot = -14.6175140347528 +737000 ekin = 0.192830719625055 | erot = 0.676569044421098 | epot = -15.4869137988298 | etot = -14.6175140347837 +738000 ekin = 0.188451200585547 | erot = 0.684300102137718 | epot = -15.4902653375453 | etot = -14.6175140348221 +739000 ekin = 0.186887639936592 | erot = 0.690160900651566 | epot = -15.4945625754552 | etot = -14.617514034867 +740000 ekin = 0.188021068410451 | erot = 0.693554915034906 | epot = -15.4990900183625 | etot = -14.6175140349172 +741000 ekin = 0.191595568995028 | erot = 0.693946922730537 | epot = -15.5030565266959 | etot = -14.6175140349703 +742000 ekin = 0.197228843628196 | erot = 0.690884208638673 | epot = -15.5056270872912 | etot = -14.6175140350243 +743000 ekin = 0.20443350363757 | erot = 0.684016821527744 | epot = -15.5059643602408 | etot = -14.6175140350755 +744000 ekin = 0.212648433381533 | erot = 0.673116668202852 | epot = -15.5032791367049 | etot = -14.6175140351205 +745000 ekin = 0.221277722248148 | erot = 0.658094727365387 | epot = -15.496886484769 | etot = -14.6175140351555 +746000 ekin = 0.229733012317517 | erot = 0.639014583781424 | epot = -15.4862616312763 | etot = -14.6175140351774 +747000 ekin = 0.2374740441444 | erot = 0.61610009667291 | epot = -15.4710881760011 | etot = -14.6175140351838 +748000 ekin = 0.244042266762953 | erot = 0.5897348727874 | epot = -15.4512911747243 | etot = -14.617514035174 +749000 ekin = 0.249083597953252 | erot = 0.56045151840338 | epot = -15.4270491515053 | etot = -14.6175140351487 +750000 ekin = 0.252358330147216 | erot = 0.528910066811307 | epot = -15.3987824320685 | etot = -14.61751403511 +751000 ekin = 0.253738423481735 | erot = 0.495866496254582 | epot = -15.3671189547979 | etot = -14.6175140350616 +752000 ekin = 0.253194394015788 | erot = 0.462133785333153 | epot = -15.3328422143563 | etot = -14.6175140350074 +753000 ekin = 0.250775308155868 | erot = 0.428539072350445 | epot = -15.2968284154581 | etot = -14.6175140349518 +754000 ekin = 0.246585878547032 | erot = 0.395880964578706 | epot = -15.2599808780244 | etot = -14.6175140348987 +755000 ekin = 0.240764398113293 | erot = 0.364890850085532 | epot = -15.2231692830501 | etot = -14.6175140348513 +756000 ekin = 0.23346447104344 | erot = 0.33620133003045 | epot = -15.1871798358857 | etot = -14.6175140348118 +757000 ekin = 0.224842467158388 | erot = 0.310323830730243 | epot = -15.1526803326699 | etot = -14.6175140347812 +758000 ekin = 0.215051562421428 | erot = 0.287636293952697 | epot = -15.120201891134 | etot = -14.6175140347599 +759000 ekin = 0.204242275876271 | erot = 0.268380753509857 | epot = -15.0901370641325 | etot = -14.6175140347464 +760000 ekin = 0.192568636065474 | erot = 0.252669695562842 | epot = -15.0627523663679 | etot = -14.6175140347396 +761000 ekin = 0.180198520175885 | erot = 0.240499428911651 | epot = -15.0382119838247 | etot = -14.6175140347371 +762000 ekin = 0.167326299029189 | erot = 0.231768292967787 | epot = -15.0166086267339 | etot = -14.6175140347369 +763000 ekin = 0.154185685901956 | erot = 0.226297425416186 | epot = -14.9979971460548 | etot = -14.6175140347367 +764000 ekin = 0.141060632748886 | erot = 0.22385200334864 | epot = -14.9824266708322 | etot = -14.6175140347347 +765000 ekin = 0.128292252296688 | erot = 0.224161332818126 | epot = -14.9699676198447 | etot = -14.6175140347299 +766000 ekin = 0.116280064488099 | erot = 0.226936813023238 | epot = -14.9607309122326 | etot = -14.6175140347212 +767000 ekin = 0.105476340626969 | erot = 0.23188750727037 | epot = -14.9548778826066 | etot = -14.6175140347093 +768000 ekin = 0.096372890945937 | erot = 0.238733641345087 | epot = -14.9526205669852 | etot = -14.6175140346942 +769000 ekin = 0.0894802427431669 | erot = 0.247218655409017 | epot = -14.9542129328294 | etot = -14.6175140346772 +770000 ekin = 0.0852997361093092 | erot = 0.257120353608164 | epot = -14.9599341243773 | etot = -14.6175140346598 +771000 ekin = 0.0842896183570599 | erot = 0.268261228608835 | epot = -14.9700648816096 | etot = -14.6175140346437 +772000 ekin = 0.0868267987477346 | erot = 0.280517313419992 | epot = -14.9848581467989 | etot = -14.6175140346312 +773000 ekin = 0.0931666172480206 | erot = 0.293824162660099 | epot = -15.0045048145328 | etot = -14.6175140346247 +774000 ekin = 0.103403843826671 | erot = 0.308178073397117 | epot = -15.0290959518505 | etot = -14.6175140346267 +775000 ekin = 0.117439110045757 | erot = 0.323630675217794 | epot = -15.0585838199034 | etot = -14.6175140346399 +776000 ekin = 0.134955835365974 | erot = 0.340275613675452 | epot = -15.0927454837074 | etot = -14.617514034666 +777000 ekin = 0.155413263635979 | erot = 0.358227842745911 | epot = -15.131155141088 | etot = -14.6175140347061 +778000 ekin = 0.178060391221893 | erot = 0.377596905889502 | epot = -15.1731713318714 | etot = -14.61751403476 +779000 ekin = 0.201973803865647 | erot = 0.398457850158065 | epot = -15.2179456888489 | etot = -14.6175140348252 +780000 ekin = 0.226119091214274 | erot = 0.420824480238275 | epot = -15.2644576063504 | etot = -14.6175140348978 +781000 ekin = 0.249431156626622 | erot = 0.444629585314847 | epot = -15.3115747769139 | etot = -14.6175140349725 +782000 ekin = 0.270904470269639 | erot = 0.469715692367583 | epot = -15.3581341976801 | etot = -14.6175140350429 +783000 ekin = 0.289681273783551 | erot = 0.495837747641305 | epot = -15.4030330565279 | etot = -14.617514035103 +784000 ekin = 0.305125009986927 | erot = 0.522676532161923 | epot = -15.445315577297 | etot = -14.6175140351482 +785000 ekin = 0.316868262923434 | erot = 0.549859353707342 | epot = -15.4842416518064 | etot = -14.6175140351756 +786000 ekin = 0.324828845889255 | erot = 0.576983310023016 | epot = -15.5193261910972 | etot = -14.6175140351849 +787000 ekin = 0.32919323387939 | erot = 0.603636505801527 | epot = -15.550343774859 | etot = -14.617514035178 +788000 ekin = 0.330371864852151 | erot = 0.629413875563716 | epot = -15.5772997755747 | etot = -14.6175140351588 +789000 ekin = 0.328934711355495 | erot = 0.653926193132344 | epot = -15.6003749396201 | etot = -14.6175140351322 +790000 ekin = 0.32553731947378 | erot = 0.676802790006292 | epot = -15.6198541445837 | etot = -14.6175140351036 +791000 ekin = 0.320847267933459 | erot = 0.697689943211487 | epot = -15.6360512462227 | etot = -14.6175140350777 +792000 ekin = 0.315479253539392 | erot = 0.716247584423973 | epot = -15.6492408730215 | etot = -14.6175140350582 +793000 ekin = 0.309944490982107 | erot = 0.732146955922051 | epot = -15.6596054819516 | etot = -14.6175140350474 +794000 ekin = 0.304617480925239 | erot = 0.745071299199412 | epot = -15.6672028151708 | etot = -14.6175140350461 +795000 ekin = 0.299720880976423 | erot = 0.754720862084592 | epot = -15.6719557781148 | etot = -14.6175140350538 +796000 ekin = 0.295327396180162 | erot = 0.760822658787278 | epot = -15.6736640900359 | etot = -14.6175140350685 +797000 ekin = 0.291376296851675 | erot = 0.763144639344914 | epot = -15.6720349712838 | etot = -14.6175140350872 +798000 ekin = 0.287701294703707 | erot = 0.761513269131401 | epot = -15.6667285989415 | etot = -14.6175140351064 +799000 ekin = 0.284065979572222 | erot = 0.755832991336602 | epot = -15.6574130060307 | etot = -14.6175140351219 +800000 ekin = 0.280202790631652 | erot = 0.746105645863969 | epot = -15.643822471626 | etot = -14.6175140351304 +801000 ekin = 0.275851560112653 | erot = 0.732447665813264 | epot = -15.6258132610543 | etot = -14.6175140351284 +802000 ekin = 0.270794034433592 | erot = 0.715102809072576 | epot = -15.6034108786199 | etot = -14.6175140351138 +803000 ekin = 0.264881442636465 | erot = 0.694448356025832 | epot = -15.5768438337476 | etot = -14.6175140350853 +804000 ekin = 0.258053167891105 | erot = 0.670993199746629 | epot = -15.5465604026808 | etot = -14.6175140350431 +805000 ekin = 0.250345604728483 | erot = 0.645366941436678 | epot = -15.5132265811537 | etot = -14.6175140349885 +806000 ekin = 0.241890533712104 | erot = 0.618299214644422 | epot = -15.4777037832803 | etot = -14.6175140349238 +807000 ekin = 0.232905655207387 | erot = 0.590591287736433 | epot = -15.4410109777962 | etot = -14.6175140348524 +808000 ekin = 0.223678061733381 | erot = 0.563080896688429 | epot = -15.4042729931999 | etot = -14.6175140347781 +809000 ekin = 0.21454303523099 | erot = 0.536602758842029 | epot = -15.3686598287782 | etot = -14.6175140347052 +810000 ekin = 0.205860488313568 | erot = 0.511947500023896 | epot = -15.3353220229752 | etot = -14.6175140346377 +811000 ekin = 0.197991117806005 | erot = 0.489821758278081 | epot = -15.3053269106636 | etot = -14.6175140345795 +812000 ekin = 0.191273941671524 | erot = 0.470812030934271 | epot = -15.2796000071394 | etot = -14.6175140345336 +813000 ekin = 0.186006404369985 | erot = 0.455354451062655 | epot = -15.2588748899354 | etot = -14.6175140345028 +814000 ekin = 0.18242775371236 | erot = 0.443712201374096 | epot = -15.243653989575 | etot = -14.6175140344885 +815000 ekin = 0.18070598633541 | erot = 0.435961774091635 | epot = -15.234181794919 | etot = -14.617514034492 +816000 ekin = 0.180928373605491 | erot = 0.431988814113314 | epot = -15.2304312222317 | etot = -14.6175140345129 +817000 ekin = 0.183095431234183 | erot = 0.431493858263631 | epot = -15.2321033240486 | etot = -14.6175140345508 +818000 ekin = 0.187118173911464 | erot = 0.434007895069526 | epot = -15.2386401035849 | etot = -14.6175140346039 +819000 ekin = 0.192818568053382 | erot = 0.43891728680681 | epot = -15.2492498895299 | etot = -14.6175140346697 +820000 ekin = 0.199933211814771 | erot = 0.445497181488374 | epot = -15.2629444280486 | etot = -14.6175140347454 +821000 ekin = 0.208120374081953 | erot = 0.452952069483821 | epot = -15.2785864783931 | etot = -14.6175140348273 +822000 ekin = 0.216970558498266 | erot = 0.460461605795678 | epot = -15.2949461992054 | etot = -14.6175140349114 +823000 ekin = 0.226020685629111 | erot = 0.467229260922827 | epot = -15.3107639815452 | etot = -14.6175140349933 +824000 ekin = 0.234771793851546 | erot = 0.47253085821668 | epot = -15.3248166871369 | etot = -14.6175140350687 +825000 ekin = 0.242709867661982 | erot = 0.475759712130438 | epot = -15.3359836149259 | etot = -14.6175140351335 +826000 ekin = 0.249329060857897 | erot = 0.476465014357233 | epot = -15.3433081103994 | etot = -14.6175140351843 +827000 ekin = 0.254156259485738 | erot = 0.474380409602743 | epot = -15.3460507043067 | etot = -14.6175140352182 +828000 ekin = 0.256775693170762 | erot = 0.46944038334452 | epot = -15.3437301117489 | etot = -14.6175140352336 +829000 ekin = 0.256852201216661 | erot = 0.461783092102077 | epot = -15.3361493285486 | etot = -14.6175140352298 +830000 ekin = 0.254151805816721 | erot = 0.451739467041208 | epot = -15.3234053080651 | etot = -14.6175140352072 +831000 ekin = 0.248558416433736 | erot = 0.439809632306583 | epot = -15.3058820839077 | etot = -14.6175140351674 +832000 ekin = 0.240085737091052 | erot = 0.426628719076076 | epot = -15.2842284912797 | etot = -14.6175140351126 +833000 ekin = 0.228883712687689 | erot = 0.412924890624274 | epot = -15.2593226383577 | etot = -14.6175140350458 +834000 ekin = 0.215239082681844 | erot = 0.399472764056086 | epot = -15.2322258817084 | etot = -14.6175140349705 +835000 ekin = 0.199569787294665 | erot = 0.387045440519586 | epot = -15.2041292627046 | etot = -14.6175140348904 +836000 ekin = 0.182413100763772 | erot = 0.376368114580803 | epot = -15.1762952501539 | etot = -14.6175140348093 +837000 ekin = 0.164407483062706 | erot = 0.36807582593139 | epot = -15.1499973437255 | etot = -14.6175140347314 +838000 ekin = 0.146268295773454 | erot = 0.362677435797712 | epot = -15.1264597662312 | etot = -14.61751403466 +839000 ekin = 0.128757768426402 | erot = 0.360527421580405 | epot = -15.1067992246056 | etot = -14.6175140345988 +840000 ekin = 0.112649960717984 | erot = 0.361806618656283 | epot = -15.091970613925 | etot = -14.6175140345507 +841000 ekin = 0.0986919456677054 | erot = 0.366512603929069 | epot = -15.0827185841153 | etot = -14.6175140345185 +842000 ekin = 0.0875630029234395 | erot = 0.374460003555771 | epot = -15.0795370409833 | etot = -14.6175140345041 +843000 ekin = 0.0798341847686366 | erot = 0.385290606532762 | epot = -15.08263882581 | etot = -14.6175140345086 +844000 ekin = 0.0759310929907395 | erot = 0.3984927697296 | epot = -15.0919378972525 | etot = -14.6175140345322 +845000 ekin = 0.076102961020352 | erot = 0.413429207168617 | epot = -15.107046202763 | etot = -14.617514034574 +846000 ekin = 0.0804010613290235 | erot = 0.429371869322532 | epot = -15.1272869652841 | etot = -14.6175140346325 +847000 ekin = 0.0886689809240873 | erot = 0.445542241998021 | epot = -15.1517252576265 | etot = -14.6175140347044 +848000 ekin = 0.100546421459775 | erot = 0.461155038711605 | epot = -15.179215494957 | etot = -14.6175140347856 +849000 ekin = 0.115486960010826 | erot = 0.475462945351677 | epot = -15.208463940234 | etot = -14.6175140348715 +850000 ekin = 0.132788806695669 | erot = 0.487799837752774 | epot = -15.2381026794056 | etot = -14.6175140349571 +851000 ekin = 0.15163622778631 | erot = 0.49761978557658 | epot = -15.2667700483999 | etot = -14.617514035037 +852000 ekin = 0.171148194576093 | erot = 0.5045292426275 | epot = -15.2931914723102 | etot = -14.6175140351066 +853000 ekin = 0.19043015939564 | erot = 0.508310157461229 | epot = -15.3162543520185 | etot = -14.6175140351617 +854000 ekin = 0.208624756899512 | erot = 0.508932337650922 | epot = -15.3350711297497 | etot = -14.6175140351993 +855000 ekin = 0.224957674812131 | erot = 0.506554231539335 | epot = -15.3490259415692 | etot = -14.6175140352178 +856000 ekin = 0.238775816538934 | erot = 0.501512259960027 | epot = -15.3578021117156 | etot = -14.6175140352166 +857000 ekin = 0.249575992233887 | erot = 0.494299801981668 | epot = -15.3613898294122 | etot = -14.6175140351967 +858000 ekin = 0.257023502073677 | erot = 0.485537766821904 | epot = -15.3600753040553 | etot = -14.6175140351598 +859000 ekin = 0.260960921285557 | erot = 0.47593924761589 | epot = -15.3544142040099 | etot = -14.6175140351084 +860000 ekin = 0.261408037072254 | erot = 0.466270984604724 | epot = -15.3451930567227 | etot = -14.6175140350457 +861000 ekin = 0.258554187538227 | erot = 0.457314264403266 | epot = -15.3333824869164 | etot = -14.6175140349749 +862000 ekin = 0.252744258033032 | erot = 0.449827506886351 | epot = -15.3200857998187 | etot = -14.6175140348993 +863000 ekin = 0.24445941779656 | erot = 0.444512141834286 | epot = -15.3064855944532 | etot = -14.6175140348224 +864000 ekin = 0.234293368840191 | erot = 0.441983030939893 | epot = -15.2937904345275 | etot = -14.6175140347474 +865000 ekin = 0.222924696624028 | erot = 0.442744308395087 | epot = -15.2831830396966 | etot = -14.6175140346775 +866000 ekin = 0.211086026109153 | erot = 0.447169652381141 | epot = -15.275769713106 | etot = -14.6175140346157 +867000 ekin = 0.199530465892741 | erot = 0.455487658924214 | epot = -15.2725321593816 | etot = -14.6175140345647 +868000 ekin = 0.188996288427104 | erot = 0.467771811643747 | epot = -15.2742821345979 | etot = -14.6175140345271 +869000 ekin = 0.180171161859106 | erot = 0.483934855626885 | epot = -15.2816200519912 | etot = -14.6175140345052 +870000 ekin = 0.17365741386822 | erot = 0.503727420429673 | epot = -15.2948988687985 | etot = -14.6175140345006 +871000 ekin = 0.169940429081846 | erot = 0.52674119313203 | epot = -15.3141956567285 | etot = -14.6175140345146 +872000 ekin = 0.169362274178155 | erot = 0.552417088945952 | epot = -15.3392933976716 | etot = -14.6175140345475 +873000 ekin = 0.172102391201285 | erot = 0.580058846014358 | epot = -15.3696752718142 | etot = -14.6175140345986 +874000 ekin = 0.17816700290151 | erot = 0.608852557307893 | epot = -15.4045335948759 | etot = -14.6175140346665 +875000 ekin = 0.187388233890407 | erot = 0.637892396630087 | epot = -15.4427946652692 | etot = -14.6175140347487 +876000 ekin = 0.19943318136702 | erot = 0.666212376945529 | epot = -15.4831595931541 | etot = -14.6175140348415 +877000 ekin = 0.213822249050307 | erot = 0.692823325238237 | epot = -15.5241596092293 | etot = -14.6175140349407 +878000 ekin = 0.229955728385699 | erot = 0.71675421264508 | epot = -15.5642239760723 | etot = -14.6175140350415 +879000 ekin = 0.24714610464469 | erot = 0.737095186135096 | epot = -15.6017553259188 | etot = -14.617514035139 +880000 ekin = 0.264653797001986 | erot = 0.753040153406107 | epot = -15.6352079856364 | etot = -14.6175140352283 +881000 ekin = 0.281723784261025 | erot = 0.763926241591362 | epot = -15.6631640611574 | etot = -14.617514035305 +882000 ekin = 0.297620641606497 | erot = 0.769267373447878 | epot = -15.6844020504201 | etot = -14.6175140353657 +883000 ekin = 0.31165996716591 | erot = 0.768779581882635 | epot = -15.6979535844562 | etot = -14.6175140354077 +884000 ekin = 0.32323477376766 | erot = 0.762396270684418 | epot = -15.7031450798815 | etot = -14.6175140354294 +885000 ekin = 0.331836099624976 | erot = 0.750272396067649 | epot = -15.6996225311232 | etot = -14.6175140354305 +886000 ekin = 0.33706775156376 | erot = 0.73277738526586 | epot = -15.6873591722413 | etot = -14.6175140354116 +887000 ekin = 0.33865564976609 | erot = 0.710477420750346 | epot = -15.6666471058906 | etot = -14.6175140353742 +888000 ekin = 0.336452632420724 | erot = 0.684108417156207 | epot = -15.6380750848973 | etot = -14.6175140353203 +889000 ekin = 0.330439768515565 | erot = 0.654541548240145 | epot = -15.6024953520085 | etot = -14.6175140352528 +890000 ekin = 0.320725208484774 | erot = 0.622743520027188 | epot = -15.5609827636863 | etot = -14.6175140351743 +891000 ekin = 0.30754138620901 | erot = 0.589733936087593 | epot = -15.5147893573847 | etot = -14.6175140350881 +892000 ekin = 0.291240998129824 | erot = 0.55654208039805 | epot = -15.4652971135248 | etot = -14.6175140349969 +893000 ekin = 0.272291667891339 | erot = 0.524165278720875 | epot = -15.413970981516 | etot = -14.6175140349038 +894000 ekin = 0.251268620703469 | erot = 0.493530718297772 | epot = -15.3623133738123 | etot = -14.617514034811 +895000 ekin = 0.228844131843647 | erot = 0.465462234286628 | epot = -15.3118204008517 | etot = -14.6175140347214 +896000 ekin = 0.205772103521931 | erot = 0.44065313730724 | epot = -15.2639392754666 | etot = -14.6175140346374 +897000 ekin = 0.182866017803037 | erot = 0.419645693758354 | epot = -15.2200257461231 | etot = -14.6175140345617 +898000 ekin = 0.160968870008541 | erot = 0.402817425242934 | epot = -15.1813003297485 | etot = -14.617514034497 +899000 ekin = 0.140914625128407 | erot = 0.390374024162942 | epot = -15.1488026837377 | etot = -14.6175140344464 +900000 ekin = 0.123482269337592 | erot = 0.382348451689143 | epot = -15.1233447554393 | etot = -14.6175140344126 +901000 ekin = 0.109345484385137 | erot = 0.3786057375543 | epot = -15.1054652563377 | etot = -14.6175140343982 +902000 ekin = 0.0990229789068443 | erot = 0.378853140166087 | epot = -15.0953901534781 | etot = -14.6175140344052 +903000 ekin = 0.0928360184564003 | erot = 0.382655585825594 | epot = -15.0930056387161 | etot = -14.6175140344341 +904000 ekin = 0.0908801123879861 | erot = 0.389456554773426 | epot = -15.0978507016452 | etot = -14.6175140344838 +905000 ekin = 0.0930167096525759 | erot = 0.398604648849945 | epot = -15.109135393054 | etot = -14.6175140345515 +906000 ekin = 0.0988880708462299 | erot = 0.409385812369135 | epot = -15.1257879178477 | etot = -14.6175140346323 +907000 ekin = 0.107954659147321 | erot = 0.421060528764021 | epot = -15.1465292226317 | etot = -14.6175140347203 +908000 ekin = 0.119550305154264 | erot = 0.432904367174404 | epot = -15.1699687071371 | etot = -14.6175140348085 +909000 ekin = 0.132947118364171 | erot = 0.44424923215812 | epot = -15.1947103854124 | etot = -14.6175140348901 +910000 ekin = 0.147420543333256 | erot = 0.454521879656354 | epot = -15.2194564579492 | etot = -14.6175140349595 +911000 ekin = 0.162305506309105 | erot = 0.463275978359162 | epot = -15.243095519681 | etot = -14.6175140350127 +912000 ekin = 0.177037050912775 | erot = 0.470214361754759 | epot = -15.264765447715 | etot = -14.6175140350475 +913000 ekin = 0.191172462463145 | erot = 0.47519909256641 | epot = -15.2838855900937 | etot = -14.6175140350641 +914000 ekin = 0.204395616840717 | erot = 0.478248345048037 | epot = -15.3001579969529 | etot = -14.6175140350642 +915000 ekin = 0.216507238695372 | erot = 0.479520616572283 | epot = -15.3135418903184 | etot = -14.6175140350507 +916000 ekin = 0.227406352399354 | erot = 0.479288139236181 | epot = -15.324208526663 | etot = -14.6175140350275 +917000 ekin = 0.237068358848421 | erot = 0.47790239272317 | epot = -15.3324847865699 | etot = -14.6175140349983 +918000 ekin = 0.245524170399261 | erot = 0.475755244752224 | epot = -15.3387934501184 | etot = -14.6175140349669 +919000 ekin = 0.252843202023974 | erot = 0.473239468155706 | epot = -15.343596705116 | etot = -14.6175140349363 +920000 ekin = 0.259121284815254 | erot = 0.470712244290015 | epot = -15.3473475640143 | etot = -14.617514034909 +921000 ekin = 0.264473144076574 | erot = 0.468464808092157 | epot = -15.3504519870554 | etot = -14.6175140348867 +922000 ekin = 0.269028180853983 | erot = 0.466700668341734 | epot = -15.3532428840659 | etot = -14.6175140348701 +923000 ekin = 0.272927944745736 | erot = 0.465523908452108 | epot = -15.3559658880573 | etot = -14.6175140348595 +924000 ekin = 0.276323793829006 | erot = 0.464938026324777 | epot = -15.3587758550082 | etot = -14.6175140348544 +925000 ekin = 0.279373649323259 | erot = 0.46485472138072 | epot = -15.361742405558 | etot = -14.617514034854 +926000 ekin = 0.282237300897742 | erot = 0.465111106681027 | epot = -15.3648624424358 | etot = -14.617514034857 +927000 ekin = 0.285070250341507 | erot = 0.465493135293317 | epot = -15.368077420497 | etot = -14.6175140348622 +928000 ekin = 0.288016501944515 | erot = 0.465762600718122 | epot = -15.3712931375312 | etot = -14.6175140348685 +929000 ekin = 0.291201026098165 | erot = 0.465684740678949 | epot = -15.3743998016517 | etot = -14.6175140348746 +930000 ekin = 0.294722459178849 | erot = 0.465054261989122 | epot = -15.3772907560474 | etot = -14.6175140348794 +931000 ekin = 0.298646764015069 | erot = 0.463717248452617 | epot = -15.37987804735 | etot = -14.6175140348823 +932000 ekin = 0.303002304639518 | erot = 0.461587311532337 | epot = -15.3821036510548 | etot = -14.6175140348829 +933000 ekin = 0.307776651094703 | erot = 0.458654945590446 | epot = -15.3839456315665 | etot = -14.6175140348813 +934000 ekin = 0.312915338271949 | erot = 0.454989722654232 | epot = -15.3854190958038 | etot = -14.6175140348776 +935000 ekin = 0.318322768321298 | erot = 0.450735625549576 | epot = -15.3865724287433 | etot = -14.6175140348724 +936000 ekin = 0.323865441581078 | erot = 0.4461003856938 | epot = -15.3874798621412 | etot = -14.6175140348663 +937000 ekin = 0.329377658420705 | erot = 0.441340069469478 | epot = -15.3882317627502 | etot = -14.61751403486 +938000 ekin = 0.334669609401419 | erot = 0.43674015463711 | epot = -15.3889237988925 | etot = -14.617514034854 +939000 ekin = 0.339538182698638 | erot = 0.43259572362611 | epot = -15.3896479411737 | etot = -14.6175140348489 +940000 ekin = 0.343779460435286 | erot = 0.429190561371808 | epot = -15.3904840566521 | etot = -14.617514034845 +941000 ekin = 0.347202304174038 | erot = 0.426777065358206 | epot = -15.3914934043749 | etot = -14.6175140348427 +942000 ekin = 0.349642062607923 | erot = 0.425558062624919 | epot = -15.3927141600748 | etot = -14.617514034842 +943000 ekin = 0.350973206935894 | erot = 0.425671371650785 | epot = -15.3941586134297 | etot = -14.617514034843 +944000 ekin = 0.351119786154916 | erot = 0.427178062459289 | epot = -15.3958118834598 | etot = -14.6175140348456 +945000 ekin = 0.350062816508881 | erot = 0.430055404933721 | epot = -15.3976322562924 | etot = -14.6175140348498 +946000 ekin = 0.347844068536826 | erot = 0.43419544779 | epot = -15.399553551182 | etot = -14.6175140348552 +947000 ekin = 0.344566017441624 | erot = 0.439410327984555 | epot = -15.4014903802875 | etot = -14.6175140348614 +948000 ekin = 0.340388212507466 | erot = 0.445444378277408 | epot = -15.4033466256523 | etot = -14.6175140348674 +949000 ekin = 0.335520427168573 | erot = 0.451992965714934 | epot = -15.405027427756 | etot = -14.6175140348725 +950000 ekin = 0.330213181196302 | erot = 0.458727107975965 | epot = -15.4064543240477 | etot = -14.6175140348755 +951000 ekin = 0.32474581655651 | erot = 0.465321341197607 | epot = -15.4075811926297 | etot = -14.6175140348755 +952000 ekin = 0.319412679962215 | erot = 0.471482169177628 | epot = -15.4084088840117 | etot = -14.6175140348718 +953000 ekin = 0.314508037100187 | erot = 0.476974139327395 | epot = -15.4089962112918 | etot = -14.6175140348642 +954000 ekin = 0.310309685024338 | erot = 0.48163943141798 | epot = -15.4094631512954 | etot = -14.6175140348531 +955000 ekin = 0.307061947765172 | erot = 0.485408201613879 | epot = -15.4099841842186 | etot = -14.6175140348396 +956000 ekin = 0.304958921288845 | erot = 0.488297803841432 | epot = -15.4107707599557 | etot = -14.6175140348254 +957000 ekin = 0.304129209168544 | erot = 0.490400499132465 | epot = -15.412043743114 | etot = -14.617514034813 +958000 ekin = 0.30462371461979 | erot = 0.491860923621405 | epot = -15.4139986730458 | etot = -14.6175140348046 +959000 ekin = 0.306408207891338 | erot = 0.492846142548894 | epot = -15.4167683852429 | etot = -14.6175140348027 +960000 ekin = 0.309362278812989 | erot = 0.493512316198202 | epot = -15.4203886298201 | etot = -14.6175140348089 +961000 ekin = 0.313285873784586 | erot = 0.493972653387296 | epot = -15.4247725619958 | etot = -14.6175140348239 +962000 ekin = 0.31791392478401 | erot = 0.494271324762717 | epot = -15.429699284394 | etot = -14.6175140348473 +963000 ekin = 0.322938673952677 | erot = 0.49436733773729 | epot = -15.4348200465674 | etot = -14.6175140348775 +964000 ekin = 0.328038281530642 | erot = 0.494131108238433 | epot = -15.4396834246807 | etot = -14.6175140349116 +965000 ekin = 0.332909295682699 | erot = 0.493354750676295 | epot = -15.4437780813051 | etot = -14.6175140349461 +966000 ekin = 0.33729968976251 | erot = 0.491775167781853 | epot = -15.4465888925212 | etot = -14.6175140349768 +967000 ekin = 0.341038574326505 | erot = 0.489107134739274 | epot = -15.4476597440655 | etot = -14.6175140349998 +968000 ekin = 0.344058508086205 | erot = 0.485082040988283 | epot = -15.446654584086 | etot = -14.6175140350116 +969000 ekin = 0.346406687226292 | erot = 0.479487053292162 | epot = -15.4434077755287 | etot = -14.6175140350102 +970000 ekin = 0.348242259950603 | erot = 0.472199376075359 | epot = -15.4379556710211 | etot = -14.6175140349951 +971000 ekin = 0.34981857790832 | erot = 0.46321104020783 | epot = -15.4305436530838 | etot = -14.6175140349677 +972000 ekin = 0.351451221504254 | erot = 0.452641107454446 | epot = -15.4216063638894 | etot = -14.6175140349307 +973000 ekin = 0.353474851841754 | erot = 0.440734047140903 | epot = -15.4117229338711 | etot = -14.6175140348884 +974000 ekin = 0.356193968986792 | erot = 0.42784496232361 | epot = -15.4015529661561 | etot = -14.6175140348457 +975000 ekin = 0.359834072253393 | erot = 0.414413971021987 | epot = -15.3917620780828 | etot = -14.6175140348074 +976000 ekin = 0.364500158165202 | erot = 0.400933139115816 | epot = -15.3829473320587 | etot = -14.6175140347777 +977000 ekin = 0.370148756532482 | erot = 0.387909813697021 | epot = -15.3755726049891 | etot = -14.6175140347596 +978000 ekin = 0.376577842833215 | erot = 0.375830059083025 | epot = -15.3699219366707 | etot = -14.6175140347545 +979000 ekin = 0.38343628910019 | erot = 0.365125297246779 | epot = -15.3660756211092 | etot = -14.6175140347622 +980000 ekin = 0.390251542223294 | erot = 0.35614439745949 | epot = -15.3639099744643 | etot = -14.6175140347816 +981000 ekin = 0.396471539317082 | erot = 0.349132547197932 | epot = -15.3631181213249 | etot = -14.6175140348099 +982000 ekin = 0.401514997593021 | erot = 0.344217435799683 | epot = -15.3632464682369 | etot = -14.6175140348442 +983000 ekin = 0.40482345877132 | erot = 0.341402706416172 | epot = -15.3637402000689 | etot = -14.6175140348814 +984000 ekin = 0.40590886668651 | erot = 0.340568324597744 | epot = -15.3639912262029 | etot = -14.6175140349187 +985000 ekin = 0.40439180306127 | erot = 0.341477444720355 | epot = -15.3633832827352 | etot = -14.6175140349536 +986000 ekin = 0.400027422801574 | erot = 0.34378943446128 | epot = -15.361330892247 | etot = -14.6175140349842 +987000 ekin = 0.392718180745197 | erot = 0.347078806738211 | epot = -15.3573110224925 | etot = -14.617514035009 +988000 ekin = 0.38251423921461 | erot = 0.35085976914659 | epot = -15.3508880433883 | etot = -14.6175140350271 +989000 ekin = 0.369603726654237 | erot = 0.354615837188711 | epot = -15.3417335988804 | etot = -14.6175140350375 +990000 ekin = 0.354295674461643 | erot = 0.357833454087933 | epot = -15.3296431635888 | etot = -14.6175140350392 +991000 ekin = 0.336998529351755 | erot = 0.360037895318059 | epot = -15.3145504597015 | etot = -14.6175140350317 +992000 ekin = 0.318196763890793 | erot = 0.360829065190808 | epot = -15.2965398640958 | etot = -14.6175140350142 +993000 ekin = 0.298427479538949 | erot = 0.359914303089432 | epot = -15.275855817615 | etot = -14.6175140349866 +994000 ekin = 0.278258203580391 | erot = 0.357135170965373 | epot = -15.2529074094948 | etot = -14.617514034949 +995000 ekin = 0.258266471895345 | erot = 0.352485480212691 | epot = -15.2282659870101 | etot = -14.617514034902 +996000 ekin = 0.239021351636229 | erot = 0.346118523027927 | epot = -15.2026539095112 | etot = -14.617514034847 +997000 ekin = 0.221066818081289 | erot = 0.338342492442898 | epot = -15.1769233453102 | etot = -14.617514034786 +998000 ekin = 0.204906835818331 | erot = 0.329604233509071 | epot = -15.1520251040488 | etot = -14.6175140347214 +999000 ekin = 0.190992053959174 | erot = 0.320462575795008 | epot = -15.1289686644104 | etot = -14.6175140346562 +1000000 ekin = 0.179708146665509 | erot = 0.311553394429298 | epot = -15.1087755756885 | etot = -14.6175140345937 + 1000000 0.013311715 -1.5443684 0.033490821 -1.4929067 -3.7544839e-05 +Loop time of 20.4903 on 1 procs for 1000000 steps with 10 atoms + +Performance: 42166.322 tau/day, 48803.614 timesteps/s +98.3% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 16.542 | 16.542 | 16.542 | 0.0 | 80.73 +Bond | 0.62224 | 0.62224 | 0.62224 | 0.0 | 3.04 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.21974 | 0.21974 | 0.21974 | 0.0 | 1.07 +Output | 7e-06 | 7e-06 | 7e-06 | 0.0 | 0.00 +Modify | 2.7798 | 2.7798 | 2.7798 | 0.0 | 13.57 +Other | | 0.3269 | | | 1.60 + +Nlocal: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 45 ave 45 max 45 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 45 +Ave neighs/atom = 4.5 +Ave special neighs/atom = 3.6 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:20 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.18Jun19.duplex1.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.18Jun19.duplex1.g++.4 new file mode 100644 index 0000000000..9856a9c95b --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.18Jun19.duplex1.g++.4 @@ -0,0 +1,1172 @@ +LAMMPS (18 Jun 2019) +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex1 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + 10 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 8 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000196 secs + read_data CPU = 0.003266 secs + +set atom * mass 3.1575 + 10 settings made for mass + +group all type 1 4 +10 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna2/stk seqav ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqav 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 +pair_coeff * * oxdna2/dh 0.1 1.0 0.815 + +# NVE ensemble +fix 1 all nve/dot +#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.6274 + ghost atom cutoff = 2.6274 + binsize = 1.3137, bins = 31 31 31 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna2/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 7.652 | 7.834 | 8.016 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.4712768 0.009525411 -1.4617514 4.663076e-06 +1000 ekin = 0.00113086229080478 | erot = 0.00431010160406708 | epot = -14.6229549982368 | etot = -14.617514034342 +2000 ekin = 0.00448533224342286 | erot = 0.0171407706505013 | epot = -14.6391401372615 | etot = -14.6175140343675 +3000 ekin = 0.0099503525964896 | erot = 0.0381961780846439 | epot = -14.6656605650904 | etot = -14.6175140344093 +4000 ekin = 0.0173418024861991 | erot = 0.0669935184860482 | epot = -14.7018493554381 | etot = -14.6175140344659 +5000 ekin = 0.0264109356285965 | erot = 0.102878288094483 | epot = -14.7468032582586 | etot = -14.6175140345355 +6000 ekin = 0.0368533113591267 | erot = 0.14504542056981 | epot = -14.7994127665446 | etot = -14.6175140346157 +7000 ekin = 0.0483200640564583 | erot = 0.192565862515414 | epot = -14.8583999612755 | etot = -14.6175140347036 +8000 ekin = 0.0604312317605635 | erot = 0.244417870131371 | epot = -14.9223631366881 | etot = -14.6175140347962 +9000 ekin = 0.072790711967127 | erot = 0.299521949931656 | epot = -14.9898266967887 | etot = -14.6175140348899 +10000 ekin = 0.0850022498874609 | erot = 0.356777997217668 | epot = -15.0592942820866 | etot = -14.6175140349815 +11000 ekin = 0.0966857134040954 | erot = 0.415102860829322 | epot = -15.1293026093009 | etot = -14.6175140350675 +12000 ekin = 0.107492790688356 | erot = 0.473466334177699 | epot = -15.1984731600111 | etot = -14.617514035145 +13000 ekin = 0.117121180381612 | erot = 0.530923485009329 | epot = -15.2655587006024 | etot = -14.6175140352115 +14000 ekin = 0.125326348459051 | erot = 0.586641324447251 | epot = -15.3294817081714 | etot = -14.6175140352651 +15000 ekin = 0.131930017119328 | erot = 0.63991810423422 | epot = -15.3893621566583 | etot = -14.6175140353048 +16000 ekin = 0.136824741331405 | erot = 0.690194029500566 | epot = -15.4445328061626 | etot = -14.6175140353306 +17000 ekin = 0.139974218116171 | erot = 0.737052866147306 | epot = -15.4945411196066 | etot = -14.6175140353432 +18000 ekin = 0.141409342139797 | erot = 0.780214750583043 | epot = -15.5391381280668 | etot = -14.617514035344 +19000 ekin = 0.141220424903361 | erot = 0.819521373491177 | epot = -15.5782558337298 | etot = -14.6175140353352 +20000 ekin = 0.139546371890511 | erot = 0.854915474127585 | epot = -15.6119758813374 | etot = -14.6175140353193 +21000 ekin = 0.136561897558541 | erot = 0.886417110947522 | epot = -15.6404930438047 | etot = -14.6175140352986 +22000 ekin = 0.132464002543684 | erot = 0.914099368829796 | epot = -15.6640774066492 | etot = -14.6175140352758 +23000 ekin = 0.127458921012898 | erot = 0.938065991541741 | epot = -15.6830389478072 | etot = -14.6175140352525 +24000 ekin = 0.121750582423396 | erot = 0.958432936326346 | epot = -15.6976975539803 | etot = -14.6175140352306 +25000 ekin = 0.115531361419039 | erot = 0.975315142931434 | epot = -15.7083605395612 | etot = -14.6175140352107 +26000 ekin = 0.108975565586195 | erot = 0.988819027952452 | epot = -15.715308628732 | etot = -14.6175140351934 +27000 ekin = 0.102235785319183 | erot = 0.999040485514706 | epot = -15.7187903060122 | etot = -14.6175140351783 +28000 ekin = 0.0954419434320554 | erot = 1.00606759141037 | epot = -15.7190235700075 | etot = -14.6175140351651 +29000 ekin = 0.0887026587346012 | erot = 1.00998681843686 | epot = -15.7162035123244 | etot = -14.6175140351529 +30000 ekin = 0.0821083868016836 | erot = 1.01089138149989 | epot = -15.7105138034423 | etot = -14.6175140351407 +31000 ekin = 0.0757357206090521 | erot = 1.00889031641421 | epot = -15.702140072151 | etot = -14.6175140351278 +32000 ekin = 0.0696522149391935 | erot = 1.00411701390103 | epot = -15.6912832639534 | etot = -14.6175140351132 +33000 ekin = 0.0639211300031737 | erot = 0.996736133736263 | epot = -15.6781712988358 | etot = -14.6175140350964 +34000 ekin = 0.0586055597942697 | erot = 0.986948071944207 | epot = -15.6630676668155 | etot = -14.617514035077 +35000 ekin = 0.0537715085522448 | erot = 0.974990414618501 | epot = -15.6462759582258 | etot = -14.617514035055 +36000 ekin = 0.0494895953267295 | erot = 0.961136064968264 | epot = -15.6281396953257 | etot = -14.6175140350307 +37000 ekin = 0.0458351949408502 | erot = 0.945687966087874 | epot = -15.6090371960337 | etot = -14.617514035005 +38000 ekin = 0.0428869588018996 | erot = 0.928970560853581 | epot = -15.5893715546342 | etot = -14.6175140349787 +39000 ekin = 0.0407237982125063 | erot = 0.911318339680438 | epot = -15.5695561728459 | etot = -14.617514034953 +40000 ekin = 0.0394205547756063 | erot = 0.893062038098217 | epot = -15.5499966278032 | etot = -14.6175140349294 +41000 ekin = 0.0390427256108178 | erot = 0.874513269991183 | epot = -15.5310700305113 | etot = -14.6175140349092 +42000 ekin = 0.0396407506458889 | erot = 0.855948622306388 | epot = -15.5131034078463 | etot = -14.617514034894 +43000 ekin = 0.0412444930542012 | erot = 0.837594480923648 | epot = -15.4963530088627 | etot = -14.6175140348848 +44000 ekin = 0.0438586280729573 | erot = 0.819614069272763 | epot = -15.4809867322283 | etot = -14.6175140348826 +45000 ekin = 0.0474596621514809 | erot = 0.802098297010425 | epot = -15.4670719940496 | etot = -14.6175140348876 +46000 ekin = 0.0519951857190001 | erot = 0.785061947877089 | epot = -15.4545711684958 | etot = -14.6175140348997 +47000 ekin = 0.0573856747188828 | erot = 0.768446392385995 | epot = -15.4433461020223 | etot = -14.6175140349174 +48000 ekin = 0.0635286843628562 | erot = 0.752129335015535 | epot = -15.433172054318 | etot = -14.6175140349396 +49000 ekin = 0.0703046735384702 | erot = 0.735941123250163 | epot = -15.4237598317528 | etot = -14.6175140349642 +50000 ekin = 0.0775831019852491 | erot = 0.719686007780774 | epot = -15.4147831447551 | etot = -14.6175140349891 +51000 ekin = 0.0852270843840623 | erot = 0.703165726694424 | epot = -15.4059068460916 | etot = -14.6175140350132 +52000 ekin = 0.0930950223446157 | erot = 0.686202231165621 | epot = -15.3968112885448 | etot = -14.6175140350346 +53000 ekin = 0.101038429252411 | erot = 0.668656546988554 | epot = -15.3872090112944 | etot = -14.6175140350534 +54000 ekin = 0.108896540979999 | erot = 0.65044172617409 | epot = -15.3768523022237 | etot = -14.6175140350696 +55000 ekin = 0.116489881625605 | erot = 0.631529329347953 | epot = -15.3655332460571 | etot = -14.6175140350836 +56000 ekin = 0.12361610349128 | erot = 0.611950383382754 | epot = -15.3530805219694 | etot = -14.6175140350954 +57000 ekin = 0.130051530400511 | erot = 0.591792721317636 | epot = -15.3393582868229 | etot = -14.6175140351047 +58000 ekin = 0.135560625192868 | erot = 0.571196690673809 | epot = -15.3242713509772 | etot = -14.6175140351105 +59000 ekin = 0.13991335082652 | erot = 0.550350463180971 | epot = -15.307777849119 | etot = -14.6175140351115 +60000 ekin = 0.142907875045205 | erot = 0.529485019663366 | epot = -15.2899069298149 | etot = -14.6175140351063 +61000 ekin = 0.144394224776987 | erot = 0.508867904999859 | epot = -15.2707761648709 | etot = -14.6175140350941 +62000 ekin = 0.14429400378525 | erot = 0.488794507593493 | epot = -15.2506025464535 | etot = -14.6175140350748 +63000 ekin = 0.142612256997681 | erot = 0.469576039422599 | epot = -15.2297023314693 | etot = -14.617514035049 +64000 ekin = 0.139439544726489 | erot = 0.451524344955609 | epot = -15.2084779247008 | etot = -14.6175140350187 +65000 ekin = 0.134944526553205 | erot = 0.434934714914789 | epot = -15.1873932764541 | etot = -14.6175140349861 +66000 ekin = 0.129359146357915 | erot = 0.42006860776795 | epot = -15.1669417890793 | etot = -14.6175140349534 +67000 ekin = 0.122959458763979 | erot = 0.407138362060406 | epot = -15.1476118557473 | etot = -14.6175140349229 +68000 ekin = 0.116045210525348 | erot = 0.396295631876791 | epot = -15.1298548772989 | etot = -14.6175140348967 +69000 ekin = 0.108920722072196 | erot = 0.387624589972286 | epot = -15.1140593469203 | etot = -14.6175140348758 +70000 ekin = 0.10187874072944 | erot = 0.381140173640969 | epot = -15.1005329492312 | etot = -14.6175140348608 +71000 ekin = 0.0951880561483024 | erot = 0.376791007701474 | epot = -15.0894930987017 | etot = -14.6175140348519 +72000 ekin = 0.0890849677261225 | erot = 0.374466237250124 | epot = -15.0810652398251 | etot = -14.6175140348489 +73000 ekin = 0.0837682427021172 | erot = 0.37400534759948 | epot = -15.0752876251526 | etot = -14.617514034851 +74000 ekin = 0.0793969849743902 | erot = 0.375210076750066 | epot = -15.0721210965819 | etot = -14.6175140348574 +75000 ekin = 0.0760907865069309 | erot = 0.377857644571635 | epot = -15.0714624659456 | etot = -14.617514034867 +76000 ekin = 0.073931583490861 | erot = 0.381714646754472 | epot = -15.073160265124 | etot = -14.6175140348787 +77000 ekin = 0.0729667273608691 | erot = 0.386551032955436 | epot = -15.0770317952076 | etot = -14.6175140348913 +78000 ekin = 0.0732128655080132 | erot = 0.392153586682573 | epot = -15.0828804870945 | etot = -14.6175140349039 +79000 ekin = 0.0746602878351816 | erot = 0.398338263928879 | epot = -15.0905125866795 | etot = -14.6175140349154 +80000 ekin = 0.0772774298946258 | erot = 0.404960669862598 | epot = -15.0997521346822 | etot = -14.617514034925 +81000 ekin = 0.0810152396747851 | erot = 0.411923913358685 | epot = -15.1104531879654 | etot = -14.617514034932 +82000 ekin = 0.0858111278281503 | erot = 0.419183131304765 | epot = -15.122508294069 | etot = -14.6175140349361 +83000 ekin = 0.0915922459207823 | erot = 0.426746154030485 | epot = -15.1358524348888 | etot = -14.6175140349375 +84000 ekin = 0.0982778862655832 | erot = 0.434670094582864 | epot = -15.1504620157849 | etot = -14.6175140349364 +85000 ekin = 0.105780875252437 | erot = 0.443054055542249 | epot = -15.1663489657283 | etot = -14.6175140349336 +86000 ekin = 0.114007936320836 | erot = 0.452028591870875 | epot = -15.1835505631216 | etot = -14.6175140349299 +87000 ekin = 0.122859117093393 | erot = 0.461742961599463 | epot = -15.2021161136192 | etot = -14.6175140349264 +88000 ekin = 0.132226490250757 | erot = 0.472351454261397 | epot = -15.2220919794359 | etot = -14.6175140349237 +89000 ekin = 0.141992430435586 | erot = 0.48400015022936 | epot = -15.243506615588 | etot = -14.6175140349231 +90000 ekin = 0.152027823849156 | erot = 0.496815313840275 | epot = -15.2663571726144 | etot = -14.617514034925 +91000 ekin = 0.162190574344531 | erot = 0.510894287760946 | epot = -15.2905988970356 | etot = -14.6175140349301 +92000 ekin = 0.172324730223634 | erot = 0.526299304076921 | epot = -15.3161380692392 | etot = -14.6175140349387 +93000 ekin = 0.182260479602882 | erot = 0.543054150884053 | epot = -15.3428286654374 | etot = -14.6175140349505 +94000 ekin = 0.19181516642483 | erot = 0.561143224560411 | epot = -15.3704724259507 | etot = -14.6175140349654 +95000 ekin = 0.200795384590157 | erot = 0.580512230413436 | epot = -15.398821649987 | etot = -14.6175140349834 +96000 ekin = 0.209000133284529 | erot = 0.601069706845066 | epot = -15.4275838751334 | etot = -14.6175140350038 +97000 ekin = 0.216224974983237 | erot = 0.62268863993255 | epot = -15.4564276499423 | etot = -14.6175140350265 +98000 ekin = 0.222267131485539 | erot = 0.6452076702458 | epot = -15.4849888367823 | etot = -14.617514035051 +99000 ekin = 0.226931474008825 | erot = 0.668431711039527 | epot = -15.5128772201251 | etot = -14.6175140350767 +100000 ekin = 0.230037392185109 | erot = 0.692132125756159 | epot = -15.5396835530446 | etot = -14.6175140351033 +101000 ekin = 0.231426538774162 | erot = 0.716046886548711 | epot = -15.5649874604531 | etot = -14.6175140351302 +102000 ekin = 0.230971416185847 | erot = 0.739881303910146 | epot = -15.5883667552525 | etot = -14.6175140351565 +103000 ekin = 0.228584676860608 | erot = 0.763309953364731 | epot = -15.6094086654068 | etot = -14.6175140351814 +104000 ekin = 0.224228843046253 | erot = 0.78598032692129 | epot = -15.6277232051714 | etot = -14.6175140352039 +105000 ekin = 0.217925953180068 | erot = 0.807518535459536 | epot = -15.6429585238624 | etot = -14.6175140352228 +106000 ekin = 0.209766205881383 | erot = 0.827537066837229 | epot = -15.6548173079557 | etot = -14.6175140352371 +107000 ekin = 0.199914663118832 | erot = 0.845644346598305 | epot = -15.6630730449629 | etot = -14.6175140352458 +108000 ekin = 0.188614735690438 | erot = 0.86145556230374 | epot = -15.6675843332424 | etot = -14.6175140352482 +109000 ekin = 0.176187061060969 | erot = 0.874603999194657 | epot = -15.6683050954996 | etot = -14.617514035244 +110000 ekin = 0.163022626611269 | erot = 0.884752084634178 | epot = -15.6652887464788 | etot = -14.6175140352334 +111000 ekin = 0.149569382110055 | erot = 0.891601400936344 | epot = -15.6586848182636 | etot = -14.6175140352172 +112000 ekin = 0.136312261124298 | erot = 0.894901120601569 | epot = -15.6487274169225 | etot = -14.6175140351967 +113000 ekin = 0.123747404857111 | erot = 0.894454602034433 | epot = -15.635716042065 | etot = -14.6175140351735 +114000 ekin = 0.112352324429236 | erot = 0.89012419645392 | epot = -15.6199905560327 | etot = -14.6175140351496 +115000 ekin = 0.102554569787019 | erot = 0.881834585428133 | epot = -15.601903190342 | etot = -14.6175140351268 +116000 ekin = 0.094702004709198 | erot = 0.869575126615747 | epot = -15.5817911664316 | etot = -14.6175140351067 +117000 ekin = 0.0890378681933156 | erot = 0.853401690495617 | epot = -15.5599535937792 | etot = -14.6175140350902 +118000 ekin = 0.0856833736304911 | erot = 0.833438318820653 | epot = -15.536635727529 | etot = -14.6175140350778 +119000 ekin = 0.0846297171115028 | erot = 0.809878764033866 | epot = -15.5120225162146 | etot = -14.6175140350693 +120000 ekin = 0.0857402026933537 | erot = 0.782987649503194 | epot = -15.4862418872603 | etot = -14.6175140350638 +121000 ekin = 0.0887619781646647 | erot = 0.753100709617513 | epot = -15.4593767228421 | etot = -14.61751403506 +122000 ekin = 0.0933458418333701 | erot = 0.720623403983765 | epot = -15.4314832808735 | etot = -14.6175140350564 +123000 ekin = 0.0990718975136712 | erot = 0.686027198351099 | epot = -15.4026131309163 | etot = -14.6175140350515 +124000 ekin = 0.10547856753477 | erot = 0.649842971568616 | epot = -15.3728355741476 | etot = -14.6175140350442 +125000 ekin = 0.112092583657157 | erot = 0.612651306911466 | epot = -15.3422579256018 | etot = -14.6175140350331 +126000 ekin = 0.118457948669929 | erot = 0.575069793126885 | epot = -15.3110417768148 | etot = -14.6175140350179 +127000 ekin = 0.12416235209736 | erot = 0.537737821904032 | epot = -15.2794142089994 | etot = -14.617514034998 +128000 ekin = 0.12886000047466 | erot = 0.50129966007338 | epot = -15.2476736955216 | etot = -14.6175140349735 +129000 ekin = 0.132290197680968 | erot = 0.466386755141928 | epot = -15.2161909877676 | etot = -14.6175140349447 +130000 ekin = 0.134291248322799 | erot = 0.433600287194598 | epot = -15.1854055704295 | etot = -14.6175140349121 +131000 ekin = 0.134809368078731 | erot = 0.403494917850824 | epot = -15.1558183208059 | etot = -14.6175140348763 +132000 ekin = 0.133902311412609 | erot = 0.376564532721137 | epot = -15.1279808789722 | etot = -14.6175140348384 +133000 ekin = 0.131737425949523 | erot = 0.35323055944927 | epot = -15.102482020198 | etot = -14.6175140347992 +134000 ekin = 0.128583872249503 | erot = 0.333833200744645 | epot = -15.0799311077543 | etot = -14.6175140347601 +135000 ekin = 0.124798858318881 | erot = 0.318625678761018 | epot = -15.0609385718023 | etot = -14.6175140347224 +136000 ekin = 0.120807966950657 | erot = 0.307771366705204 | epot = -15.0460933683435 | etot = -14.6175140346876 +137000 ekin = 0.117080018573046 | erot = 0.301343503849178 | epot = -15.0359375570798 | etot = -14.6175140346576 +138000 ekin = 0.11409740445119 | erot = 0.299327064918184 | epot = -15.0309385040035 | etot = -14.6175140346342 +139000 ekin = 0.112323403877017 | erot = 0.30162229304682 | epot = -15.0314597315429 | etot = -14.6175140346191 +140000 ekin = 0.112168587316825 | erot = 0.308049410073269 | epot = -15.0377320320041 | etot = -14.617514034614 +141000 ekin = 0.113958896787242 | erot = 0.318354084563179 | epot = -15.0498270159708 | etot = -14.6175140346204 +142000 ekin = 0.117908250109871 | erot = 0.332213334114279 | epot = -15.0676356188632 | etot = -14.6175140346391 +143000 ekin = 0.124098500240005 | erot = 0.349241744869171 | epot = -15.0908542797795 | etot = -14.6175140346704 +144000 ekin = 0.132469049162189 | erot = 0.368998042344344 | epot = -15.1189811262203 | etot = -14.6175140347138 +145000 ekin = 0.142817534773286 | erot = 0.390992018433719 | epot = -15.1513235879751 | etot = -14.6175140347681 +146000 ekin = 0.154812002594074 | erot = 0.414692148539669 | epot = -15.1870181859652 | etot = -14.6175140348314 +147000 ekin = 0.168013608208222 | erot = 0.439534147564146 | epot = -15.2250617906734 | etot = -14.617514034901 +148000 ekin = 0.181907755044263 | erot = 0.464930715993231 | epot = -15.2643525060114 | etot = -14.617514034974 +149000 ekin = 0.195940689918476 | erot = 0.490282644231627 | epot = -15.303737369197 | etot = -14.6175140350469 +150000 ekin = 0.209558115498224 | erot = 0.514991307803342 | epot = -15.3420634584183 | etot = -14.6175140351167 +151000 ekin = 0.222242375358764 | erot = 0.538472447670959 | epot = -15.37822885821 | etot = -14.6175140351803 +152000 ekin = 0.233545181100908 | erot = 0.560170967505261 | epot = -15.4112301838413 | etot = -14.6175140352351 +153000 ekin = 0.243113638171877 | erot = 0.579575715964384 | epot = -15.4402033894153 | etot = -14.6175140352791 +154000 ekin = 0.250708030719506 | erot = 0.596234520730852 | epot = -15.4644565867613 | etot = -14.617514035311 +155000 ekin = 0.256210874594867 | erot = 0.60976818504912 | epot = -15.4834930949737 | etot = -14.6175140353297 +156000 ekin = 0.259627463842678 | erot = 0.619882772314523 | epot = -15.4970242714926 | etot = -14.6175140353354 +157000 ekin = 0.261078756733762 | erot = 0.626379517381851 | epot = -15.5049723094439 | etot = -14.6175140353283 +158000 ekin = 0.260787877594799 | erot = 0.629161788909728 | epot = -15.5074637018138 | etot = -14.6175140353093 +159000 ekin = 0.259061752299363 | erot = 0.628238692725143 | epot = -15.5048144803044 | etot = -14.6175140352799 +160000 ekin = 0.256269476947947 | erot = 0.623725097357694 | epot = -15.4975086095473 | etot = -14.6175140352416 +161000 ekin = 0.252818974262676 | erot = 0.615838055764808 | epot = -15.486171065224 | etot = -14.6175140351965 +162000 ekin = 0.249133354780831 | erot = 0.604889772113657 | epot = -15.471537162041 | etot = -14.6175140351465 +163000 ekin = 0.245628201594069 | erot = 0.591277407065719 | epot = -15.4544196437535 | etot = -14.6175140350937 +164000 ekin = 0.242690765770497 | erot = 0.575470125399849 | epot = -15.4356749262106 | etot = -14.6175140350402 +165000 ekin = 0.240661818237638 | erot = 0.557993868663582 | epot = -15.4161697218892 | etot = -14.617514034988 +166000 ekin = 0.239820672159809 | erot = 0.53941438884916 | epot = -15.3967490959478 | etot = -14.6175140349388 +167000 ekin = 0.240373682616981 | erot = 0.520319112884548 | epot = -15.3782068303959 | etot = -14.6175140348944 +168000 ekin = 0.24244635767337 | erot = 0.501298426047094 | epot = -15.3612588185766 | etot = -14.6175140348562 +169000 ekin = 0.246079081489486 | erot = 0.482926967022081 | epot = -15.3465200833369 | etot = -14.6175140348253 +170000 ekin = 0.251226355670601 | erot = 0.465745518941346 | epot = -15.3344859094148 | etot = -14.6175140348028 +171000 ekin = 0.257759407502439 | erot = 0.450244072412675 | epot = -15.3255175147044 | etot = -14.6175140347893 +172000 ekin = 0.265471962314995 | erot = 0.43684655757276 | epot = -15.3198325546728 | etot = -14.617514034785 +173000 ekin = 0.274088992052566 | erot = 0.425897760802307 | epot = -15.317500787645 | etot = -14.6175140347901 +174000 ekin = 0.283278228107989 | erot = 0.417652965987653 | epot = -15.3184452288998 | etot = -14.6175140348041 +175000 ekin = 0.292664164217049 | erot = 0.41227065206718 | epot = -15.3224488511106 | etot = -14.6175140348264 +176000 ekin = 0.301844276743974 | erot = 0.409808663993543 | epot = -15.3291669755933 | etot = -14.6175140348558 +177000 ekin = 0.310407103277722 | erot = 0.410224178773613 | epot = -15.338145316942 | etot = -14.6175140348907 +178000 ekin = 0.317951707448459 | erot = 0.413377690533319 | epot = -15.3488434329112 | etot = -14.6175140349295 +179000 ekin = 0.324107901131331 | erot = 0.419041092199345 | epot = -15.3606630283007 | etot = -14.61751403497 +180000 ekin = 0.328556397748226 | erot = 0.426909726007329 | epot = -15.3729801587658 | etot = -14.6175140350103 +181000 ekin = 0.331047834153872 | erot = 0.436618006902467 | epot = -15.3851798761041 | etot = -14.6175140350478 +182000 ekin = 0.331419420114469 | erot = 0.447757936314679 | epot = -15.3966913915095 | etot = -14.6175140350803 +183000 ekin = 0.32960779233749 | erot = 0.459899520065503 | epot = -15.4070213475091 | etot = -14.6175140351061 +184000 ekin = 0.325656516855028 | erot = 0.472611792133139 | epot = -15.4157823441118 | etot = -14.6175140351236 +185000 ekin = 0.319716934487211 | erot = 0.485483030927449 | epot = -15.4227140005469 | etot = -14.6175140351322 +186000 ekin = 0.312041347782212 | erot = 0.498138700398001 | epot = -15.4276940833121 | etot = -14.6175140351319 +187000 ekin = 0.302968200961153 | erot = 0.510255791848845 | epot = -15.4307380279334 | etot = -14.6175140351234 +188000 ekin = 0.292899787356355 | erot = 0.5215725520513 | epot = -15.4319863745157 | etot = -14.6175140351081 +189000 ekin = 0.282274048055605 | erot = 0.531893031493143 | epot = -15.4316811146372 | etot = -14.6175140350884 +190000 ekin = 0.271533034588949 | erot = 0.541086413296656 | epot = -15.4301334829521 | etot = -14.6175140350665 +191000 ekin = 0.261091384545176 | erot = 0.549081610185661 | epot = -15.4276870297757 | etot = -14.6175140350448 +192000 ekin = 0.251308489707993 | erot = 0.555858063434326 | epot = -15.4246805881679 | etot = -14.6175140350256 +193000 ekin = 0.242467771119499 | erot = 0.561433978654792 | epot = -15.4214157847846 | etot = -14.6175140350103 +194000 ekin = 0.234765581624083 | erot = 0.565853352187983 | epot = -15.4181329688119 | etot = -14.6175140349998 +195000 ekin = 0.228310848060933 | erot = 0.569173077812972 | epot = -15.414997960868 | etot = -14.6175140349941 +196000 ekin = 0.223134890549791 | erot = 0.571451208607789 | epot = -15.4121001341501 | etot = -14.6175140349925 +197000 ekin = 0.219209242155479 | erot = 0.572737138234515 | epot = -15.4094604153842 | etot = -14.6175140349942 +198000 ekin = 0.216468062808567 | erot = 0.573064123809139 | epot = -15.4070462216157 | etot = -14.6175140349979 +199000 ekin = 0.214831137522102 | erot = 0.572444258405115 | epot = -15.4047894309295 | etot = -14.6175140350023 +200000 ekin = 0.214223573901692 | erot = 0.570865760664587 | epot = -15.402603369573 | etot = -14.6175140350067 +201000 ekin = 0.214589119166338 | erot = 0.568292309388425 | epot = -15.4003954635655 | etot = -14.6175140350107 +202000 ekin = 0.215895325601886 | erot = 0.564664121435212 | epot = -15.3980734820515 | etot = -14.6175140350144 +203000 ekin = 0.218130347569574 | erot = 0.559900543320399 | epot = -15.3955449259083 | etot = -14.6175140350184 +204000 ekin = 0.221292667473328 | erot = 0.553904074219812 | epot = -15.3927107767163 | etot = -14.6175140350232 +205000 ekin = 0.225376258610291 | erot = 0.546565915590092 | epot = -15.3894562092301 | etot = -14.6175140350297 +206000 ekin = 0.230354397528691 | erot = 0.537773288685112 | epot = -15.3856417212522 | etot = -14.6175140350384 +207000 ekin = 0.236165428414371 | erot = 0.527418806931585 | epot = -15.3810982703949 | etot = -14.617514035049 +208000 ekin = 0.242703261860097 | erot = 0.515412077176746 | epot = -15.3756293740978 | etot = -14.617514035061 +209000 ekin = 0.249814382549771 | erot = 0.501693407692903 | epot = -15.3690218253159 | etot = -14.6175140350732 +210000 ekin = 0.257301864855487 | erot = 0.486249049966596 | epot = -15.3610649499059 | etot = -14.6175140350838 +211000 ekin = 0.264935635394204 | erot = 0.469126912721243 | epot = -15.3515765832063 | etot = -14.6175140350909 +212000 ekin = 0.272467183646431 | erot = 0.450451153648371 | epot = -15.3404323723875 | etot = -14.6175140350927 +213000 ekin = 0.279646306736912 | erot = 0.430433702677772 | epot = -15.3275940445023 | etot = -14.6175140350876 +214000 ekin = 0.286237611276899 | erot = 0.409381288017331 | epot = -15.3131329343688 | etot = -14.6175140350746 +215000 ekin = 0.29203464387293 | erot = 0.387696263733711 | epot = -15.29724494266 | etot = -14.6175140350534 +216000 ekin = 0.296870258153004 | erot = 0.365870567410591 | epot = -15.2802548605881 | etot = -14.6175140350245 +217000 ekin = 0.300622666325324 | erot = 0.344472695101547 | epot = -15.2626093964159 | etot = -14.617514034989 +218000 ekin = 0.303217269541564 | erot = 0.324128407396835 | epot = -15.244859711887 | etot = -14.6175140349486 +219000 ekin = 0.30462484391226 | erot = 0.305496496150474 | epot = -15.2276353749682 | etot = -14.6175140349055 +220000 ekin = 0.304856982074418 | erot = 0.289241221674229 | epot = -15.2116122386105 | etot = -14.6175140348619 +221000 ekin = 0.303959749544728 | erot = 0.276003133760616 | epot = -15.1974769181253 | etot = -14.61751403482 +222000 ekin = 0.302006434071345 | erot = 0.266369862263779 | epot = -15.1858903311172 | etot = -14.6175140347821 +223000 ekin = 0.299090105491099 | erot = 0.260848208952979 | epot = -15.1774523491944 | etot = -14.6175140347503 +224000 ekin = 0.295316503745815 | erot = 0.259838588555865 | epot = -15.172669127028 | etot = -14.6175140347263 +225000 ekin = 0.29079760031813 | erot = 0.263612591734547 | epot = -15.1719242267643 | etot = -14.6175140347116 +226000 ekin = 0.28564610323333 | erot = 0.272294318079248 | epot = -15.1754544560199 | etot = -14.6175140347074 +227000 ekin = 0.279971018689722 | erot = 0.285846075010758 | epot = -15.1833311284149 | etot = -14.6175140347144 +228000 ekin = 0.27387437472819 | erot = 0.304059069119049 | epot = -15.1954474785804 | etot = -14.6175140347332 +229000 ekin = 0.2674491741605 | erot = 0.326549807965654 | epot = -15.2115130168897 | etot = -14.6175140347636 +230000 ekin = 0.260778614119455 | erot = 0.352763004039831 | epot = -15.2310556529641 | etot = -14.6175140348048 +231000 ekin = 0.253936564977397 | erot = 0.381981763344761 | epot = -15.2534323631777 | etot = -14.6175140348555 +232000 ekin = 0.246989230842658 | erot = 0.413345683736738 | epot = -15.2778489494936 | etot = -14.6175140349142 +233000 ekin = 0.239997814735998 | erot = 0.445877135783837 | epot = -15.3033889854983 | etot = -14.6175140349784 +234000 ekin = 0.233021891669953 | erot = 0.478515439398998 | epot = -15.3290513661143 | etot = -14.6175140350454 +235000 ekin = 0.226123071286445 | erot = 0.510157919201484 | epot = -15.3537950255997 | etot = -14.6175140351118 +236000 ekin = 0.21936843695277 | erot = 0.539706010633891 | epot = -15.3765884827611 | etot = -14.6175140351745 +237000 ekin = 0.212833212708602 | erot = 0.566113832023262 | epot = -15.3964610799619 | etot = -14.61751403523 +238000 ekin = 0.206602165162865 | erot = 0.588436180449287 | epot = -15.4125523808878 | etot = -14.6175140352757 +239000 ekin = 0.200769360307748 | erot = 0.605872583258365 | epot = -15.4241559788754 | etot = -14.6175140353093 +240000 ekin = 0.195436190928625 | erot = 0.61780345837781 | epot = -15.4307536846357 | etot = -14.6175140353293 +241000 ekin = 0.190707920284743 | erot = 0.623817360380854 | epot = -15.4320393160006 | etot = -14.617514035335 +242000 ekin = 0.186689132524135 | erot = 0.623726737659666 | epot = -15.4279299055104 | etot = -14.6175140353266 +243000 ekin = 0.183478880874969 | erot = 0.617571857376273 | epot = -15.4185647735561 | etot = -14.6175140353049 +244000 ekin = 0.181166166760206 | erot = 0.605612923712308 | epot = -15.4042931257437 | etot = -14.6175140352712 +245000 ekin = 0.179826690516145 | erot = 0.588311983397642 | epot = -15.3856527091413 | etot = -14.6175140352275 +246000 ekin = 0.179521473345086 | erot = 0.566306329739288 | epot = -15.3633418382601 | etot = -14.6175140351758 +247000 ekin = 0.180297726609514 | erot = 0.540375528723551 | epot = -15.3381872904514 | etot = -14.6175140351183 +248000 ekin = 0.182192022181392 | erot = 0.511404282991666 | epot = -15.3111103402302 | etot = -14.6175140350572 +249000 ekin = 0.185235475059313 | erot = 0.480343275337858 | epot = -15.2830927853916 | etot = -14.6175140349945 +250000 ekin = 0.189460324578832 | erot = 0.448169956262064 | epot = -15.255144315773 | etot = -14.6175140349321 +251000 ekin = 0.19490702001237 | erot = 0.415851007132868 | epot = -15.228272062017 | etot = -14.6175140348717 +252000 ekin = 0.201630699423836 | erot = 0.384307951122289 | epot = -15.2034526853611 | etot = -14.617514034815 +253000 ekin = 0.209705815256177 | erot = 0.354387113740113 | epot = -15.1816069637594 | etot = -14.6175140347631 +254000 ekin = 0.219227629547432 | erot = 0.326834860919775 | epot = -15.1635765251848 | etot = -14.6175140347176 +255000 ekin = 0.230309407957432 | erot = 0.302278768995733 | epot = -15.1501022116327 | etot = -14.6175140346795 +256000 ekin = 0.243074422922267 | erot = 0.281215109558701 | epot = -15.141803567131 | etot = -14.61751403465 +257000 ekin = 0.257642364630153 | erot = 0.264002762946067 | epot = -15.1391591622066 | etot = -14.6175140346304 +258000 ekin = 0.274110461104108 | erot = 0.250863404057697 | epot = -15.1424878997833 | etot = -14.6175140346215 +259000 ekin = 0.292530483429775 | erot = 0.241887528333024 | epot = -15.1519320463872 | etot = -14.6175140346244 +260000 ekin = 0.312883750215128 | erot = 0.237045600991386 | epot = -15.1674433858462 | etot = -14.6175140346397 +261000 ekin = 0.335057071666333 | erot = 0.236203324625284 | epot = -15.1887744309592 | etot = -14.6175140346676 +262000 ekin = 0.358823075933473 | erot = 0.239139750884213 | epot = -15.2154768615253 | etot = -14.6175140347076 +263000 ekin = 0.383828346058996 | erot = 0.245566753569572 | epot = -15.2469091343872 | etot = -14.6175140347587 +264000 ekin = 0.409592161639947 | erot = 0.255148290958814 | epot = -15.2822544874178 | etot = -14.6175140348191 +265000 ekin = 0.435517425640964 | erot = 0.267517972446782 | epot = -15.3205494329741 | etot = -14.6175140348864 +266000 ekin = 0.460913759434661 | erot = 0.282293742227942 | epot = -15.3607215366204 | etot = -14.6175140349578 +267000 ekin = 0.485031075313793 | erot = 0.299088986461059 | epot = -15.4016340968052 | etot = -14.6175140350303 +268000 ekin = 0.50710051747368 | erot = 0.317519986656956 | epot = -15.4421345392314 | etot = -14.6175140351007 +269000 ekin = 0.526378761163555 | erot = 0.33721025800327 | epot = -15.4811030543329 | etot = -14.6175140351661 +270000 ekin = 0.542191399557166 | erot = 0.357792786170323 | epot = -15.5174982209515 | etot = -14.617514035224 +271000 ekin = 0.553971501275297 | erot = 0.378911394713051 | epot = -15.5503969312606 | etot = -14.6175140352722 +272000 ekin = 0.561290243476884 | erot = 0.400222387433604 | epot = -15.5790266662199 | etot = -14.6175140353094 +273000 ekin = 0.563877614617889 | erot = 0.421397250043755 | epot = -15.6027888999963 | etot = -14.6175140353346 +274000 ekin = 0.561632338447609 | erot = 0.442126671655328 | epot = -15.6212730454506 | etot = -14.6175140353477 +275000 ekin = 0.554621238224436 | erot = 0.462125606775396 | epot = -15.6342608803486 | etot = -14.6175140353487 +276000 ekin = 0.543069132887187 | erot = 0.481138682331962 | epot = -15.6417218505579 | etot = -14.6175140353387 +277000 ekin = 0.527340979965694 | erot = 0.498945052082853 | epot = -15.6438000673675 | etot = -14.6175140353189 +278000 ekin = 0.507918337217276 | erot = 0.515361832413196 | epot = -15.6407942049214 | etot = -14.617514035291 +279000 ekin = 0.485372319601914 | erot = 0.530245473601771 | epot = -15.6331318284601 | etot = -14.6175140352564 +280000 ekin = 0.46033511650651 | erot = 0.543490744711146 | epot = -15.6213398964351 | etot = -14.6175140352175 +281000 ekin = 0.433471859960453 | erot = 0.555027349456868 | epot = -15.6060132445935 | etot = -14.6175140351761 +282000 ekin = 0.405454262480505 | erot = 0.564814480007104 | epot = -15.5877827776223 | etot = -14.6175140351347 +283000 ekin = 0.376937038993415 | erot = 0.572833827993335 | epot = -15.5672849020813 | etot = -14.6175140350945 +284000 ekin = 0.348537747962441 | erot = 0.579081711931139 | epot = -15.5451334949501 | etot = -14.6175140350565 +285000 ekin = 0.320820372083179 | erot = 0.583561068647143 | epot = -15.5218954757531 | etot = -14.6175140350227 +286000 ekin = 0.294282726921465 | erot = 0.586274110946605 | epot = -15.4980708728619 | etot = -14.6175140349939 +287000 ekin = 0.269347634013372 | erot = 0.587216475910704 | epot = -15.4740781448946 | etot = -14.6175140349706 +288000 ekin = 0.246357704467567 | erot = 0.586373659773396 | epot = -15.4502453991941 | etot = -14.6175140349531 +289000 ekin = 0.225573522145737 | erot = 0.583720426232575 | epot = -15.4268079833199 | etot = -14.6175140349416 +290000 ekin = 0.207174962818498 | erot = 0.579223657449698 | epot = -15.4039126552032 | etot = -14.617514034935 +291000 ekin = 0.191265313940317 | erot = 0.57284878086397 | epot = -15.3816281297368 | etot = -14.6175140349325 +292000 ekin = 0.177877757396561 | erot = 0.564569470033103 | epot = -15.3599612623625 | etot = -14.6175140349328 +293000 ekin = 0.166983649288562 | erot = 0.55437983768204 | epot = -15.3388775219052 | etot = -14.6175140349346 +294000 ekin = 0.158501898150816 | erot = 0.542307895558416 | epot = -15.3183238286456 | etot = -14.6175140349363 +295000 ekin = 0.152308641379775 | erot = 0.528428741575564 | epot = -15.2982514178919 | etot = -14.6175140349366 +296000 ekin = 0.14824639013426 | erot = 0.512875830575376 | epot = -15.2786362556441 | etot = -14.6175140349344 +297000 ekin = 0.146131889948848 | erot = 0.49584883363365 | epot = -15.2594947585117 | etot = -14.6175140349292 +298000 ekin = 0.145762142540934 | erot = 0.47761697934363 | epot = -15.2408931568053 | etot = -14.6175140349207 +299000 ekin = 0.146918339842692 | erot = 0.458517327974144 | epot = -15.2229497027261 | etot = -14.6175140349093 +300000 ekin = 0.149367830718069 | erot = 0.438948042711649 | epot = -15.2058299083254 | etot = -14.6175140348957 +301000 ekin = 0.152864610234033 | erot = 0.419357266833102 | epot = -15.1897359119478 | etot = -14.6175140348807 +302000 ekin = 0.157149122640169 | erot = 0.400228590597444 | epot = -15.1748917481033 | etot = -14.6175140348656 +303000 ekin = 0.161948347719032 | erot = 0.382064246006851 | epot = -15.1615266285773 | etot = -14.6175140348514 +304000 ekin = 0.166977167327436 | erot = 0.365367110078575 | epot = -15.1498583122451 | etot = -14.6175140348391 +305000 ekin = 0.171941885875871 | erot = 0.350622387001196 | epot = -15.1400783077067 | etot = -14.6175140348296 +306000 ekin = 0.176546522696863 | erot = 0.338279561363742 | epot = -15.1323401188838 | etot = -14.6175140348232 +307000 ekin = 0.180502080572192 | erot = 0.32873493509135 | epot = -15.126751050484 | etot = -14.6175140348205 +308000 ekin = 0.183539117579248 | erot = 0.322315068517915 | epot = -15.1233682209185 | etot = -14.6175140348213 +309000 ekin = 0.18542258916881 | erot = 0.31926113518031 | epot = -15.1221977591748 | etot = -14.6175140348257 +310000 ekin = 0.185968382525478 | erot = 0.319714556777655 | epot = -15.1231969741364 | etot = -14.6175140348332 +311000 ekin = 0.185060444471749 | erot = 0.323704474532897 | epot = -15.1262789538482 | etot = -14.6175140348435 +312000 ekin = 0.182667055699898 | erot = 0.331137883754702 | epot = -15.1313189743107 | etot = -14.6175140348561 +313000 ekin = 0.178854671448117 | erot = 0.341793554574368 | epot = -15.1381622608928 | etot = -14.6175140348703 +314000 ekin = 0.173797674113305 | erot = 0.355321045101964 | epot = -15.1466327541009 | etot = -14.6175140348857 +315000 ekin = 0.167782440685989 | erot = 0.371246117950244 | epot = -15.1565425935376 | etot = -14.6175140349013 +316000 ekin = 0.161204347699333 | erot = 0.388983636698412 | epot = -15.1677020193144 | etot = -14.6175140349166 +317000 ekin = 0.154556738722997 | erot = 0.407858516721222 | epot = -15.179929290375 | etot = -14.6175140349308 +318000 ekin = 0.148411457828014 | erot = 0.427134549771526 | epot = -15.1930600425429 | etot = -14.6175140349434 +319000 ekin = 0.143391260343274 | erot = 0.446049980956587 | epot = -15.2069552762535 | etot = -14.6175140349536 +320000 ekin = 0.140135163879389 | erot = 0.463857713006731 | epot = -15.2215069118477 | etot = -14.6175140349616 +321000 ekin = 0.13925849683082 | erot = 0.47986711734359 | epot = -15.2366396491416 | etot = -14.6175140349672 +322000 ekin = 0.141309963686786 | erot = 0.493483840953745 | epot = -15.2523078396115 | etot = -14.617514034971 +323000 ekin = 0.146728465402049 | erot = 0.504243890594766 | epot = -15.2684863909708 | etot = -14.617514034974 +324000 ekin = 0.155802740978474 | erot = 0.511838753068047 | epot = -15.2851555290241 | etot = -14.6175140349776 +325000 ekin = 0.168637192339758 | erot = 0.516129344219392 | epot = -15.3022805715425 | etot = -14.6175140349833 +326000 ekin = 0.185127492740937 | erot = 0.517147991936341 | epot = -15.3197895196698 | etot = -14.6175140349925 +327000 ekin = 0.204949583925474 | erot = 0.515089155111526 | epot = -15.3375527740431 | etot = -14.6175140350061 +328000 ekin = 0.227565145376632 | erot = 0.510290835144293 | epot = -15.3553700155453 | etot = -14.6175140350243 +329000 ekin = 0.252245305622037 | erot = 0.503209396460715 | epot = -15.372968737129 | etot = -14.6175140350463 +330000 ekin = 0.278112223739082 | erot = 0.494390678506977 | epot = -15.3900169373163 | etot = -14.6175140350702 +331000 ekin = 0.304195517645115 | erot = 0.484439927614521 | epot = -15.4061494803532 | etot = -14.6175140350935 +332000 ekin = 0.329497983392802 | erot = 0.473992405219011 | epot = -15.4210044237255 | etot = -14.6175140351136 +333000 ekin = 0.353063353198636 | erot = 0.463685785195801 | epot = -15.4342631735224 | etot = -14.617514035128 +334000 ekin = 0.374038491016654 | erot = 0.454134842083192 | epot = -15.4456873682344 | etot = -14.6175140351345 +335000 ekin = 0.391723520500355 | erot = 0.445908562625392 | epot = -15.4551461182584 | etot = -14.6175140351326 +336000 ekin = 0.405605581598612 | erot = 0.439509690040415 | epot = -15.4626293067615 | etot = -14.6175140351225 +337000 ekin = 0.415374601838216 | erot = 0.435356764652285 | epot = -15.4682454015957 | etot = -14.6175140351052 +338000 ekin = 0.42092199701013 | erot = 0.433768862195237 | epot = -15.4722048942883 | etot = -14.6175140350829 +339000 ekin = 0.422325110447523 | erot = 0.434953376211998 | epot = -15.4747925217174 | etot = -14.6175140350579 +340000 ekin = 0.419821259880453 | erot = 0.438997304560007 | epot = -15.4763325994732 | etot = -14.6175140350327 +341000 ekin = 0.413775534581149 | erot = 0.445862573585633 | epot = -15.4771521431765 | etot = -14.6175140350097 +342000 ekin = 0.404646174020848 | erot = 0.455385967573857 | epot = -15.4775461765857 | etot = -14.617514034991 +343000 ekin = 0.39295070583281 | erot = 0.467284215126884 | epot = -15.4777489559374 | etot = -14.6175140349777 +344000 ekin = 0.379235231728883 | erot = 0.481164689425934 | epot = -15.4779139561254 | etot = -14.6175140349706 +345000 ekin = 0.364048459933153 | erot = 0.496541967294177 | epot = -15.4781044621969 | etot = -14.6175140349695 +346000 ekin = 0.347921358320316 | erot = 0.512860132815006 | epot = -15.478295526109 | etot = -14.6175140349737 +347000 ekin = 0.331352665808126 | erot = 0.529520204053122 | epot = -15.4783869048429 | etot = -14.6175140349817 +348000 ekin = 0.314799955036566 | erot = 0.545911447469168 | epot = -15.4782254374972 | etot = -14.6175140349915 +349000 ekin = 0.298675493175281 | erot = 0.561444708834092 | epot = -15.4776342370104 | etot = -14.6175140350011 +350000 ekin = 0.283345815520869 | erot = 0.575585348315993 | epot = -15.4764451988451 | etot = -14.6175140350083 +351000 ekin = 0.269133730327523 | erot = 0.587883045339117 | epot = -15.474530810678 | etot = -14.6175140350114 +352000 ekin = 0.256321431305203 | erot = 0.597995738138039 | epot = -15.4718312044524 | etot = -14.6175140350092 +353000 ekin = 0.24515350965437 | erot = 0.605705335206206 | epot = -15.4683728798616 | etot = -14.617514035001 +354000 ekin = 0.235838910986168 | erot = 0.610923562934476 | epot = -15.4642765089078 | etot = -14.6175140349872 +355000 ekin = 0.228551231300269 | erot = 0.613687305425456 | epot = -15.4597525716945 | etot = -14.6175140349688 +356000 ekin = 0.223427131306842 | erot = 0.61414390282459 | epot = -15.4550850690789 | etot = -14.6175140349475 +357000 ekin = 0.220563006917694 | erot = 0.612527933401747 | epot = -15.4506049752447 | etot = -14.6175140349253 +358000 ekin = 0.22001033319751 | erot = 0.60913185554411 | epot = -15.4466562236463 | etot = -14.6175140349046 +359000 ekin = 0.221770268739896 | erot = 0.604273418957587 | epot = -15.4435577225855 | etot = -14.617514034888 +360000 ekin = 0.225788163653238 | erot = 0.598262925571301 | epot = -15.4415651241022 | etot = -14.6175140348777 +361000 ekin = 0.231948578437327 | erot = 0.591373251984918 | epot = -15.4408358652977 | etot = -14.6175140348754 +362000 ekin = 0.240071331017989 | erot = 0.583815109039703 | epot = -15.4414004749403 | etot = -14.6175140348826 +363000 ekin = 0.249908988057725 | erot = 0.5757194066129 | epot = -15.4431424295705 | etot = -14.6175140348999 +364000 ekin = 0.261146140581906 | erot = 0.567127906486804 | epot = -15.445788081996 | etot = -14.6175140349273 +365000 ekin = 0.273400773645715 | erot = 0.55799265360587 | epot = -15.4489074622158 | etot = -14.6175140349642 +366000 ekin = 0.286228056503678 | erot = 0.548184015759183 | epot = -15.4519261072721 | etot = -14.6175140350092 +367000 ekin = 0.299126926925909 | erot = 0.537506547612528 | epot = -15.454147509599 | etot = -14.6175140350606 +368000 ekin = 0.311549892638302 | erot = 0.525721330953642 | epot = -15.4547852587076 | etot = -14.6175140351156 +369000 ekin = 0.32291649334207 | erot = 0.512572942756027 | epot = -15.4530034712696 | etot = -14.6175140351715 +370000 ekin = 0.332630833323927 | erot = 0.497818805483382 | epot = -15.4479636740324 | etot = -14.6175140352251 +371000 ekin = 0.340103492446064 | erot = 0.481258447418256 | epot = -15.4388759751374 | etot = -14.617514035273 +372000 ekin = 0.344777943663672 | erot = 0.462760223985855 | epot = -15.4250522029614 | etot = -14.6175140353119 +373000 ekin = 0.346161332161602 | erot = 0.442283380419715 | epot = -15.4059587479198 | etot = -14.6175140353385 +374000 ekin = 0.343859062980226 | erot = 0.419893962768359 | epot = -15.3812670610984 | etot = -14.6175140353498 +375000 ekin = 0.337612023151089 | erot = 0.395773904237503 | epot = -15.3508999627316 | etot = -14.617514035343 +376000 ekin = 0.327334336193297 | erot = 0.370223433837585 | epot = -15.3150718053467 | etot = -14.6175140353159 +377000 ekin = 0.31314826371265 | erot = 0.343657545338067 | epot = -15.2743198443178 | etot = -14.6175140352671 +378000 ekin = 0.295411338277465 | erot = 0.316597454538877 | epot = -15.2295228280127 | etot = -14.6175140351964 +379000 ekin = 0.274729408510311 | erot = 0.289657740940239 | epot = -15.1819011845556 | etot = -14.6175140351051 +380000 ekin = 0.251948675267255 | erot = 0.263529414055484 | epot = -15.1329921243191 | etot = -14.6175140349963 +381000 ekin = 0.228120837035106 | erot = 0.238958749468258 | epot = -15.0845936213795 | etot = -14.6175140348762 +382000 ekin = 0.204438854506711 | erot = 0.21672127051921 | epot = -15.0386741597778 | etot = -14.6175140347519 +383000 ekin = 0.182146263755408 | erot = 0.197591880984099 | epot = -14.9972521793719 | etot = -14.6175140346324 +384000 ekin = 0.162429780679591 | erot = 0.182311896923862 | epot = -14.9622557121303 | etot = -14.6175140345269 +385000 ekin = 0.14631062212392 | erot = 0.171555128910903 | epot = -14.9353797854787 | etot = -14.6175140344438 +386000 ekin = 0.134552389652504 | erot = 0.165895597224072 | epot = -14.9179620212652 | etot = -14.6175140343886 +387000 ekin = 0.127600986328474 | erot = 0.165779213533691 | epot = -14.9108942342261 | etot = -14.6175140343639 +388000 ekin = 0.125565151523057 | erot = 0.171500950984465 | epot = -14.9145801368767 | etot = -14.6175140343691 +389000 ekin = 0.128237001096924 | erot = 0.183188026636153 | epot = -14.9289390621345 | etot = -14.6175140344014 +390000 ekin = 0.135143637923019 | erot = 0.200788930663243 | epot = -14.953446603043 | etot = -14.6175140344567 +391000 ekin = 0.145616156499687 | erot = 0.224068074688667 | epot = -14.9871982657189 | etot = -14.6175140345306 +392000 ekin = 0.158862235246419 | erot = 0.252606362172197 | epot = -15.028982632037 | etot = -14.6175140346184 +393000 ekin = 0.174032087603182 | erot = 0.285808726840173 | epot = -15.0773548491589 | etot = -14.6175140347155 +394000 ekin = 0.190272707003279 | erot = 0.32292010751355 | epot = -15.130706849335 | etot = -14.6175140348181 +395000 ekin = 0.206769905101682 | erot = 0.363051013228993 | epot = -15.1873349532528 | etot = -14.6175140349222 +396000 ekin = 0.222780272469837 | erot = 0.405212687948367 | epot = -15.2455069954416 | etot = -14.6175140350234 +397000 ekin = 0.237655698718666 | erot = 0.448360183483368 | epot = -15.3035299173201 | etot = -14.6175140351181 +398000 ekin = 0.250862154069819 | erot = 0.491439914330298 | epot = -15.3598161036023 | etot = -14.6175140352022 +399000 ekin = 0.261993055953367 | erot = 0.533437059171161 | epot = -15.4129441503973 | etot = -14.6175140352727 +400000 ekin = 0.27077655050685 | erot = 0.573417887950022 | epot = -15.4617084737844 | etot = -14.6175140353276 +401000 ekin = 0.277075831015552 | erot = 0.610562842824378 | epot = -15.505152709206 | etot = -14.6175140353661 +402000 ekin = 0.280882158891387 | erot = 0.644187798759806 | epot = -15.5425839930396 | etot = -14.6175140353885 +403000 ekin = 0.282301228578668 | erot = 0.673752968642337 | epot = -15.5735682326172 | etot = -14.6175140353962 +404000 ekin = 0.281534519811851 | erot = 0.698860907482421 | epot = -15.5979094626856 | etot = -14.6175140353913 +405000 ekin = 0.278857975736577 | erot = 0.719246574878491 | epot = -15.6156185859914 | etot = -14.6175140353763 +406000 ekin = 0.27460055575904 | erot = 0.734763157396981 | epot = -15.6268777485092 | etot = -14.6175140353531 +407000 ekin = 0.269124923358191 | erot = 0.745367259285135 | epot = -15.632006217967 | etot = -14.6175140353237 +408000 ekin = 0.262811853165513 | erot = 0.75110627666519 | epot = -15.6314321651198 | etot = -14.6175140352891 +409000 ekin = 0.256049112192014 | erot = 0.752109968276038 | epot = -15.6256731157183 | etot = -14.6175140352503 +410000 ekin = 0.249224269809724 | erot = 0.748584332259421 | epot = -15.6153226372766 | etot = -14.6175140352074 +411000 ekin = 0.242720888553515 | erot = 0.74080910391814 | epot = -15.6010440276324 | etot = -14.6175140351607 +412000 ekin = 0.236916379506249 | erot = 0.729136085380527 | epot = -15.5835664999973 | etot = -14.6175140351105 +413000 ekin = 0.232179735243875 | erot = 0.713985498456682 | epot = -15.5636792687578 | etot = -14.6175140350572 +414000 ekin = 0.228867632642529 | erot = 0.695838652585608 | epot = -15.5422203202303 | etot = -14.6175140350022 +415000 ekin = 0.227317772308198 | erot = 0.675225695396014 | epot = -15.5200575026511 | etot = -14.6175140349469 +416000 ekin = 0.227838940778005 | erot = 0.65270826110506 | epot = -15.4980612367768 | etot = -14.6175140348937 +417000 ekin = 0.23069797086734 | erot = 0.628857925336074 | epot = -15.4770699310485 | etot = -14.6175140348451 +418000 ekin = 0.236104416121177 | erot = 0.604232291329939 | epot = -15.4578507422545 | etot = -14.6175140348034 +419000 ekin = 0.244194252200936 | erot = 0.579351108945467 | epot = -15.4410593959176 | etot = -14.6175140347712 +420000 ekin = 0.255014214169025 | erot = 0.554674986841681 | epot = -15.427203235761 | etot = -14.6175140347503 +421000 ekin = 0.268508458340867 | erot = 0.530589008737006 | epot = -15.4166115018197 | etot = -14.6175140347419 +422000 ekin = 0.284509119561056 | erot = 0.507392982381358 | epot = -15.4094161366888 | etot = -14.6175140347464 +423000 ekin = 0.302732060427453 | erot = 0.485299248119848 | epot = -15.4055453433108 | etot = -14.6175140347635 +424000 ekin = 0.322778728051846 | erot = 0.464438075671392 | epot = -15.4047308385151 | etot = -14.6175140347918 +425000 ekin = 0.344144594922978 | erot = 0.444869796713037 | epot = -15.4065284264654 | etot = -14.6175140348294 +426000 ekin = 0.366234204300236 | erot = 0.426602052984558 | epot = -15.4103502921584 | etot = -14.6175140348736 +427000 ekin = 0.388382398339839 | erot = 0.409609962240785 | epot = -15.4155063955021 | etot = -14.6175140349215 +428000 ekin = 0.409880900047347 | erot = 0.393856678092514 | epot = -15.4212516131098 | etot = -14.61751403497 +429000 ekin = 0.430009061106081 | erot = 0.379311788382045 | epot = -15.4268348845042 | etot = -14.617514035016 +430000 ekin = 0.448067283635938 | erot = 0.365965282400769 | epot = -15.4315466010937 | etot = -14.617514035057 +431000 ekin = 0.463411378722709 | erot = 0.353835411175237 | epot = -15.4347608249887 | etot = -14.6175140350907 +432000 ekin = 0.47548594153415 | erot = 0.342969616703567 | epot = -15.4359695933534 | etot = -14.6175140351157 +433000 ekin = 0.483854704019995 | erot = 0.333438714396017 | epot = -15.4348074535468 | etot = -14.6175140351308 +434000 ekin = 0.488225698517989 | erot = 0.325325491781988 | epot = -15.4310652254358 | etot = -14.6175140351358 +435000 ekin = 0.488469615216989 | erot = 0.318709988965469 | epot = -15.4246936393136 | etot = -14.6175140351312 +436000 ekin = 0.48462910079659 | erot = 0.313653867974335 | epot = -15.4157970038886 | etot = -14.6175140351176 +437000 ekin = 0.476917712283315 | erot = 0.310186654190433 | epot = -15.4046184015705 | etot = -14.6175140350967 +438000 ekin = 0.465707830234525 | erot = 0.308296241622533 | epot = -15.3915181069269 | etot = -14.6175140350699 +439000 ekin = 0.451507536799582 | erot = 0.307925153770196 | epot = -15.376946725609 | etot = -14.6175140350392 +440000 ekin = 0.434927659012326 | erot = 0.308973010492473 | epot = -15.3614147045113 | etot = -14.6175140350065 +441000 ekin = 0.416641657348227 | erot = 0.311304747383323 | epot = -15.3454604397054 | etot = -14.6175140349739 +442000 ekin = 0.397341542599983 | erot = 0.3147626187362 | epot = -15.3296181962795 | etot = -14.6175140349433 +443000 ekin = 0.377694362714098 | erot = 0.319179725729427 | epot = -15.3143881233596 | etot = -14.6175140349161 +444000 ekin = 0.358304425135514 | erot = 0.324393298190365 | epot = -15.3002117582193 | etot = -14.6175140348935 +445000 ekin = 0.339684383333994 | erot = 0.330254911560057 | epot = -15.2874533297702 | etot = -14.6175140348761 +446000 ekin = 0.322237701350787 | erot = 0.336636009508874 | epot = -15.276387745724 | etot = -14.6175140348643 +447000 ekin = 0.306253086582787 | erot = 0.343428242758822 | epot = -15.2671953641996 | etot = -14.617514034858 +448000 ekin = 0.291909091343146 | erot = 0.350538602021414 | epot = -15.2599617282214 | etot = -14.6175140348569 +449000 ekin = 0.279285717663623 | erot = 0.35788026308961 | epot = -15.2546800156141 | etot = -14.6175140348608 +450000 ekin = 0.268379332693062 | erot = 0.365360767817965 | epot = -15.2512541353807 | etot = -14.6175140348697 +451000 ekin = 0.259117719162389 | erot = 0.372869677561009 | epot = -15.2495014316067 | etot = -14.6175140348833 +452000 ekin = 0.251373384973236 | erot = 0.380268095671436 | epot = -15.2491555155464 | etot = -14.6175140349017 +453000 ekin = 0.244974824127414 | erot = 0.387382402365197 | epot = -15.249871261417 | etot = -14.6175140349243 +454000 ekin = 0.239716691076083 | erot = 0.39400413186188 | epot = -15.2512348578882 | etot = -14.6175140349502 +455000 ekin = 0.235370413814051 | erot = 0.399897145642462 | epot = -15.2527815944342 | etot = -14.6175140349777 +456000 ekin = 0.231696513790449 | erot = 0.40481218842498 | epot = -15.2540227372201 | etot = -14.6175140350047 +457000 ekin = 0.228459014431981 | erot = 0.40850770951526 | epot = -15.2544807589758 | etot = -14.6175140350286 +458000 ekin = 0.225441196082345 | erot = 0.410774705624049 | epot = -15.2537299367533 | etot = -14.6175140350469 +459000 ekin = 0.222461018940529 | erot = 0.411462514811891 | epot = -15.2514375688097 | etot = -14.6175140350572 +460000 ekin = 0.219384094438522 | erot = 0.410502136529 | epot = -15.2474002660254 | etot = -14.6175140350579 +461000 ekin = 0.216132245240083 | erot = 0.40792384413244 | epot = -15.2415701244207 | etot = -14.6175140350482 +462000 ekin = 0.212686361973293 | erot = 0.403866554423589 | epot = -15.2340669514251 | etot = -14.6175140350283 +463000 ekin = 0.209083218482802 | erot = 0.398577486489706 | epot = -15.2251747399718 | etot = -14.6175140349993 +464000 ekin = 0.205406888263705 | erot = 0.392401883856904 | epot = -15.2153228070839 | etot = -14.6175140349633 +465000 ekin = 0.201776197881055 | erot = 0.385763783461981 | epot = -15.205054016266 | etot = -14.617514034923 +466000 ekin = 0.198330130961163 | erot = 0.379139817336875 | epot = -15.1949839831792 | etot = -14.6175140348812 +467000 ekin = 0.195213224017084 | erot = 0.373028711257248 | epot = -15.1857559701149 | etot = -14.6175140348406 +468000 ekin = 0.192562810062079 | erot = 0.367919448414624 | epot = -15.1779962932805 | etot = -14.6175140348038 +469000 ekin = 0.190499545154634 | erot = 0.364261004085315 | epot = -15.1722745840127 | etot = -14.6175140347728 +470000 ekin = 0.189122086032537 | erot = 0.362436180586744 | epot = -15.1690723013681 | etot = -14.6175140347488 +471000 ekin = 0.188506156938585 | erot = 0.362741456207124 | epot = -15.1687616478783 | etot = -14.6175140347325 +472000 ekin = 0.188707621222025 | erot = 0.365373993438314 | epot = -15.1715956493842 | etot = -14.6175140347239 +473000 ekin = 0.189768618621823 | erot = 0.370426120543997 | epot = -15.1777087738881 | etot = -14.6175140347222 +474000 ekin = 0.191725397341228 | erot = 0.377886798112909 | epot = -15.1871262301805 | etot = -14.6175140347264 +475000 ekin = 0.194616213070748 | erot = 0.387648901412907 | epot = -15.1997791492191 | etot = -14.6175140347355 +476000 ekin = 0.19848763616064 | erot = 0.39952067815615 | epot = -15.2155223490651 | etot = -14.6175140347483 +477000 ekin = 0.203397790429832 | erot = 0.413239540255182 | epot = -15.2341513654491 | etot = -14.6175140347641 +478000 ekin = 0.209415519783212 | erot = 0.428486466927375 | epot = -15.2554160214929 | etot = -14.6175140347823 +479000 ekin = 0.216615156594683 | erot = 0.444899686772466 | epot = -15.2790288781699 | etot = -14.6175140348028 +480000 ekin = 0.225067223157677 | erot = 0.462086880018489 | epot = -15.3046681380017 | etot = -14.6175140348255 +481000 ekin = 0.234826185147703 | erot = 0.479635803739713 | epot = -15.3319760237384 | etot = -14.617514034851 +482000 ekin = 0.245916939355107 | erot = 0.497123799838186 | epot = -15.3605547740726 | etot = -14.6175140348793 +483000 ekin = 0.258322039580648 | erot = 0.514126984881418 | epot = -15.3899630593725 | etot = -14.6175140349104 +484000 ekin = 0.27197166705463 | erot = 0.530229960568927 | epot = -15.4197156625676 | etot = -14.6175140349441 +485000 ekin = 0.286738030809397 | erot = 0.545036619609846 | epot = -15.4492886853987 | etot = -14.6175140349795 +486000 ekin = 0.302435294441744 | erot = 0.55818212519067 | epot = -15.4781314546478 | etot = -14.6175140350154 +487000 ekin = 0.31882536985775 | erot = 0.569345540302742 | epot = -15.5056849452109 | etot = -14.6175140350504 +488000 ekin = 0.33562912085568 | erot = 0.578262027782569 | epot = -15.531405183721 | etot = -14.6175140350828 +489000 ekin = 0.352541803824768 | erot = 0.584733173542191 | epot = -15.5547890124778 | etot = -14.6175140351108 +490000 ekin = 0.369251041132819 | erot = 0.588633902375943 | epot = -15.575398978642 | etot = -14.6175140351332 +491000 ekin = 0.38545533994301 | erot = 0.589914693969638 | epot = -15.5928840690618 | etot = -14.6175140351491 +492000 ekin = 0.400881156477994 | erot = 0.588598334680196 | epot = -15.6069935263164 | etot = -14.6175140351582 +493000 ekin = 0.41529674637658 | erot = 0.584771169136983 | epot = -15.6175819506742 | etot = -14.6175140351607 +494000 ekin = 0.42852150310201 | erot = 0.578569614095072 | epot = -15.6246051523544 | etot = -14.6175140351573 +495000 ekin = 0.440430011857935 | erot = 0.570163426567811 | epot = -15.6281074735753 | etot = -14.6175140351496 +496000 ekin = 0.45095070631601 | erot = 0.559737766476832 | epot = -15.6282025079316 | etot = -14.6175140351387 +497000 ekin = 0.460059581797609 | erot = 0.547476355485017 | epot = -15.6250499724091 | etot = -14.6175140351264 +498000 ekin = 0.467769906491902 | erot = 0.533547985554597 | epot = -15.6188319271606 | etot = -14.6175140351141 +499000 ekin = 0.474119221072851 | erot = 0.51809827733209 | epot = -15.6097315335077 | etot = -14.6175140351027 +500000 ekin = 0.47915510663515 | erot = 0.501247978936972 | epot = -15.5979171206651 | etot = -14.617514035093 +501000 ekin = 0.482921233339145 | erot = 0.48309830408219 | epot = -15.5835335725062 | etot = -14.6175140350848 +502000 ekin = 0.485445093649468 | erot = 0.463742920559152 | epot = -15.5667020492864 | etot = -14.6175140350778 +503000 ekin = 0.486728599210218 | erot = 0.443285305605287 | epot = -15.5475279398865 | etot = -14.617514035071 +504000 ekin = 0.486742408088666 | erot = 0.421859374631512 | epot = -15.5261158177833 | etot = -14.6175140350632 +505000 ekin = 0.485424480828576 | erot = 0.399650657767878 | epot = -15.5025891736495 | etot = -14.617514035053 +506000 ekin = 0.482682973412862 | erot = 0.376914939267073 | epot = -15.4771119477192 | etot = -14.6175140350392 +507000 ekin = 0.478403198155678 | erot = 0.353991273960951 | epot = -15.4499085071374 | etot = -14.6175140350208 +508000 ekin = 0.472458052936543 | erot = 0.331306710133899 | epot = -15.4212787980677 | etot = -14.6175140349973 +509000 ekin = 0.464721062856492 | erot = 0.309370883447797 | epot = -15.3916059812731 | etot = -14.6175140349688 +510000 ekin = 0.455081004105159 | erot = 0.288759823578861 | epot = -15.3613548626198 | etot = -14.6175140349358 +511000 ekin = 0.443456979181393 | erot = 0.270089690707588 | epot = -15.3310607047887 | etot = -14.6175140348997 +512000 ekin = 0.42981284822046 | erot = 0.253982534898902 | epot = -15.3013094179813 | etot = -14.6175140348619 +513000 ekin = 0.414169942619743 | erot = 0.241027258547542 | epot = -15.2727112359918 | etot = -14.6175140348246 +514000 ekin = 0.396617122320061 | erot = 0.231739657368506 | epot = -15.2458708144779 | etot = -14.6175140347893 +515000 ekin = 0.377317407139222 | erot = 0.226525548757325 | epot = -15.2213569906545 | etot = -14.6175140347579 +516000 ekin = 0.356510629533878 | erot = 0.225650587239722 | epot = -15.1996752515054 | etot = -14.6175140347318 +517000 ekin = 0.334511811731657 | erot = 0.2292195098864 | epot = -15.1812453563299 | etot = -14.6175140347119 +518000 ekin = 0.311705249159968 | erot = 0.237166415926506 | epot = -15.1663856997852 | etot = -14.6175140346987 +519000 ekin = 0.288534562405324 | erot = 0.249256456193412 | epot = -15.1553050532911 | etot = -14.6175140346924 +520000 ekin = 0.265489234982117 | erot = 0.265098165450665 | epot = -15.1481014351253 | etot = -14.6175140346926 +521000 ekin = 0.243088358087376 | erot = 0.28416474515935 | epot = -15.1447671379453 | etot = -14.6175140346986 +522000 ekin = 0.221862437060409 | erot = 0.305821970139557 | epot = -15.1451984419098 | etot = -14.6175140347099 +523000 ekin = 0.202334169775844 | erot = 0.329360070796281 | epot = -15.1492082752976 | etot = -14.6175140347255 +524000 ekin = 0.18499909107587 | erot = 0.354026911469942 | epot = -15.1565400372904 | etot = -14.6175140347446 +525000 ekin = 0.170306912739125 | erot = 0.379059948770509 | epot = -15.1668808962761 | etot = -14.6175140347665 +526000 ekin = 0.158644243148338 | erot = 0.403715126924459 | epot = -15.1798734048633 | etot = -14.6175140347905 +527000 ekin = 0.150319367666652 | erot = 0.427291025811595 | epot = -15.1951244282948 | etot = -14.6175140348166 +528000 ekin = 0.145549592055536 | erot = 0.449147424932796 | epot = -15.2122110518326 | etot = -14.6175140348442 +529000 ekin = 0.144451603985221 | erot = 0.468718121850073 | epot = -15.2306837607087 | etot = -14.6175140348734 +530000 ekin = 0.14703526713895 | erot = 0.485518371010905 | epot = -15.2500676730542 | etot = -14.6175140349043 +531000 ekin = 0.153201203685084 | erot = 0.499147835496798 | epot = -15.2698630741185 | etot = -14.6175140349366 +532000 ekin = 0.162742448480689 | erot = 0.509290301682419 | epot = -15.2895467851334 | etot = -14.6175140349703 +533000 ekin = 0.175350354883052 | erot = 0.515711587206659 | epot = -15.3085759770945 | etot = -14.6175140350048 +534000 ekin = 0.190624856014791 | erot = 0.518257146630773 | epot = -15.3263960376849 | etot = -14.6175140350393 +535000 ekin = 0.2080884935382 | erot = 0.516850140105121 | epot = -15.342452668716 | etot = -14.6175140350727 +536000 ekin = 0.227204325844129 | erot = 0.511491240066285 | epot = -15.356209601014 | etot = -14.6175140351035 +537000 ekin = 0.247396768814447 | erot = 0.502260311074919 | epot = -15.3671711150196 | etot = -14.6175140351302 +538000 ekin = 0.268074342414832 | erot = 0.489319600962367 | epot = -15.374907978528 | etot = -14.6175140351508 +539000 ekin = 0.288653182934819 | erot = 0.472917679673217 | epot = -15.3790848977717 | etot = -14.6175140351637 +540000 ekin = 0.308579985827036 | erot = 0.453392904740712 | epot = -15.3794869257353 | etot = -14.6175140351676 +541000 ekin = 0.32735300819234 | erot = 0.431174973012169 | epot = -15.3760420163656 | etot = -14.6175140351611 +542000 ekin = 0.344539853507862 | erot = 0.406783142890278 | epot = -15.368837031542 | etot = -14.6175140351439 +543000 ekin = 0.359790986514659 | erot = 0.380819988065077 | epot = -15.3581250096959 | etot = -14.6175140351161 +544000 ekin = 0.372848263091261 | erot = 0.353960030673725 | epot = -15.3443223288437 | etot = -14.6175140350787 +545000 ekin = 0.383548167009949 | erot = 0.326933212483018 | epot = -15.3279954145262 | etot = -14.6175140350332 +546000 ekin = 0.391819867385597 | erot = 0.30050378423916 | epot = -15.3098376866063 | etot = -14.6175140349815 +547000 ekin = 0.397678590181961 | erot = 0.275445713888184 | epot = -15.2906383389964 | etot = -14.6175140349263 +548000 ekin = 0.401215088504123 | erot = 0.252516050367 | epot = -15.2712451737411 | etot = -14.6175140348699 +549000 ekin = 0.402582175511822 | erot = 0.232427794768509 | epot = -15.2525240050958 | etot = -14.6175140348155 +550000 ekin = 0.401979352686767 | erot = 0.215823740833757 | epot = -15.2353171282858 | etot = -14.6175140347652 +551000 ekin = 0.399636550192594 | erot = 0.203252510910356 | epot = -15.2204030958242 | etot = -14.6175140347213 +552000 ekin = 0.39579793483933 | erot = 0.19514771457426 | epot = -15.2084596840996 | etot = -14.617514034686 +553000 ekin = 0.390706676474511 | erot = 0.191810879117678 | epot = -15.2000315902533 | etot = -14.6175140346611 +554000 ekin = 0.384591526956334 | erot = 0.193398609454572 | epot = -15.1955041710586 | etot = -14.6175140346477 +555000 ekin = 0.37765606833088 | erot = 0.19991436289407 | epot = -15.1950844658717 | etot = -14.6175140346467 +556000 ekin = 0.370071512613894 | erot = 0.211205266307038 | epot = -15.1987908135787 | etot = -14.6175140346578 +557000 ekin = 0.361973939271072 | erot = 0.22696451510277 | epot = -15.2064524890543 | etot = -14.6175140346805 +558000 ekin = 0.353466765019157 | erot = 0.246739996101886 | epot = -15.2177207958342 | etot = -14.6175140347132 +559000 ekin = 0.344628961763677 | erot = 0.269949765670226 | epot = -15.2320927621875 | etot = -14.6175140347536 +560000 ekin = 0.335528980566657 | erot = 0.295904778795777 | epot = -15.2489477941611 | etot = -14.6175140347987 +561000 ekin = 0.326243446080443 | erot = 0.323838714908469 | epot = -15.2675961958334 | etot = -14.6175140348445 +562000 ekin = 0.31687848681263 | erot = 0.35294385755285 | epot = -15.2873363792525 | etot = -14.617514034887 +563000 ekin = 0.307590234581101 | erot = 0.382410843957197 | epot = -15.3075151134611 | etot = -14.6175140349228 +564000 ekin = 0.298599911427017 | erot = 0.411468934029061 | epot = -15.3275828804049 | etot = -14.6175140349488 +565000 ekin = 0.290198521501092 | erot = 0.439422606477171 | epot = -15.3471351629423 | etot = -14.617514034964 +566000 ekin = 0.282736992095573 | erot = 0.46568015891933 | epot = -15.365931185984 | etot = -14.6175140349691 +567000 ekin = 0.276599956454062 | erot = 0.489770841522339 | epot = -15.3838848329429 | etot = -14.6175140349665 +568000 ekin = 0.272165052790826 | erot = 0.511348887820125 | epot = -15.4010279755712 | etot = -14.6175140349602 +569000 ekin = 0.269753809413461 | erot = 0.530185258476706 | epot = -15.4174531028449 | etot = -14.6175140349547 +570000 ekin = 0.269583567607582 | erot = 0.546150320474166 | epot = -15.4332479230358 | etot = -14.617514034954 +571000 ekin = 0.271731068578169 | erot = 0.559192265325146 | epot = -15.4484373688639 | etot = -14.6175140349606 +572000 ekin = 0.27611649568743 | erot = 0.569316321633573 | epot = -15.4629468522957 | etot = -14.6175140349747 +573000 ekin = 0.282512256444883 | erot = 0.576569321997748 | epot = -15.4765956134373 | etot = -14.6175140349947 +574000 ekin = 0.290574483947772 | erot = 0.581030490761115 | epot = -15.4891190097262 | etot = -14.6175140350173 +575000 ekin = 0.299890113326873 | erot = 0.582808418137228 | epot = -15.5002125665028 | etot = -14.6175140350387 +576000 ekin = 0.310029076131071 | erot = 0.582041678954515 | epot = -15.5095847901411 | etot = -14.6175140350555 +577000 ekin = 0.320591144135804 | erot = 0.578899817193121 | epot = -15.5170049963945 | etot = -14.6175140350656 +578000 ekin = 0.331239680817777 | erot = 0.573581904321184 | epot = -15.5223356202071 | etot = -14.6175140350681 +579000 ekin = 0.341718767395671 | erot = 0.566311213814667 | epot = -15.5255440162741 | etot = -14.6175140350637 +580000 ekin = 0.351854361646072 | erot = 0.557326170820678 | epot = -15.5266945675208 | etot = -14.6175140350541 +581000 ekin = 0.361543170719775 | erot = 0.54686904311153 | epot = -15.5259262488726 | etot = -14.6175140350413 +582000 ekin = 0.370734291431498 | erot = 0.535174473618245 | epot = -15.5234228000773 | etot = -14.6175140350275 +583000 ekin = 0.37940854514609 | erot = 0.522459863754552 | epot = -15.5193824439152 | etot = -14.6175140350145 +584000 ekin = 0.38755933833177 | erot = 0.50891899994006 | epot = -15.5139923732754 | etot = -14.6175140350036 +585000 ekin = 0.395177418309126 | erot = 0.494719483695348 | epot = -15.5074109369997 | etot = -14.6175140349952 +586000 ekin = 0.402240533516271 | erot = 0.480003760425467 | epot = -15.4997583289313 | etot = -14.6175140349896 +587000 ekin = 0.408707997144929 | erot = 0.464893014295021 | epot = -15.4911150464262 | etot = -14.6175140349863 +588000 ekin = 0.414519545772604 | erot = 0.449492951761529 | epot = -15.4815265325189 | etot = -14.6175140349848 +589000 ekin = 0.419597612554971 | erot = 0.433900487906506 | epot = -15.4710121354457 | etot = -14.6175140349842 +590000 ekin = 0.423852083806182 | erot = 0.418210489544302 | epot = -15.4595766083342 | etot = -14.6175140349837 +591000 ekin = 0.42718667151707 | erot = 0.402521929659384 | epot = -15.4472226361591 | etot = -14.6175140349827 +592000 ekin = 0.429506137373247 | erot = 0.386943005730352 | epot = -15.4339631780839 | etot = -14.6175140349803 +593000 ekin = 0.430723706116147 | erot = 0.371594936610811 | epot = -15.4198326777029 | etot = -14.617514034976 +594000 ekin = 0.430768094953345 | erot = 0.356614269838259 | epot = -15.4048963997609 | etot = -14.6175140349693 +595000 ekin = 0.429589664829847 | erot = 0.342153609171636 | epot = -15.3892573089616 | etot = -14.6175140349601 +596000 ekin = 0.427165296133148 | erot = 0.328380718542492 | epot = -15.3730600496239 | etot = -14.6175140349483 +597000 ekin = 0.42350165849966 | erot = 0.315475989403582 | epot = -15.3564916828373 | etot = -14.6175140349341 +598000 ekin = 0.418636501255305 | erot = 0.303628359581859 | epot = -15.339778895755 | etot = -14.6175140349179 +599000 ekin = 0.412638207582272 | erot = 0.293029673723798 | epot = -15.3231819162063 | etot = -14.6175140349002 +600000 ekin = 0.405603414753522 | erot = 0.28386763722636 | epot = -15.3069850868619 | etot = -14.617514034882 +601000 ekin = 0.397652939448492 | erot = 0.276317573361084 | epot = -15.2914845476736 | etot = -14.617514034864 +602000 ekin = 0.388926339151588 | erot = 0.270533300128844 | epot = -15.2769736741277 | etot = -14.6175140348473 +603000 ekin = 0.379575547710976 | erot = 0.266637582798786 | epot = -15.2637271653425 | etot = -14.6175140348328 +604000 ekin = 0.369758112224373 | erot = 0.264712769809576 | epot = -15.2519849168554 | etot = -14.6175140348215 +605000 ekin = 0.35963061496451 | erot = 0.264792359550224 | epot = -15.2419370093288 | etot = -14.6175140348141 +606000 ekin = 0.349342882571248 | erot = 0.266854337886836 | epot = -15.2337112552692 | etot = -14.6175140348112 +607000 ekin = 0.339033558751512 | erot = 0.270817131627415 | epot = -15.2273647251918 | etot = -14.6175140348128 +608000 ekin = 0.32882753825937 | erot = 0.276538908097057 | epot = -15.2228804811754 | etot = -14.617514034819 +609000 ekin = 0.318835621087622 | erot = 0.283820700144174 | epot = -15.2201703560608 | etot = -14.617514034829 +610000 ekin = 0.309156542568317 | erot = 0.292413461055651 | epot = -15.219084038466 | etot = -14.617514034842 +611000 ekin = 0.299881272108214 | erot = 0.302028697869802 | epot = -15.2194240048347 | etot = -14.6175140348566 +612000 ekin = 0.291099167856268 | erot = 0.312351863789569 | epot = -15.2209650665173 | etot = -14.6175140348715 +613000 ekin = 0.282905257831642 | erot = 0.323057294042038 | epot = -15.2234765867589 | etot = -14.6175140348852 +614000 ekin = 0.275407632339941 | erot = 0.333823223652897 | epot = -15.2267448908892 | etot = -14.6175140348963 +615000 ekin = 0.26873372556727 | erot = 0.344345386320857 | epot = -15.2305931467922 | etot = -14.6175140349041 +616000 ekin = 0.263034181136603 | erot = 0.354347879927045 | epot = -15.2348960959716 | etot = -14.617514034908 +617000 ekin = 0.258483071857928 | erot = 0.363590372787296 | epot = -15.2395874795532 | etot = -14.617514034908 +618000 ekin = 0.255273496413749 | erot = 0.371871254538884 | epot = -15.2446587858574 | etot = -14.6175140349047 +619000 ekin = 0.253608004174875 | erot = 0.379026921287401 | epot = -15.2501489603618 | etot = -14.6175140348996 +620000 ekin = 0.253683881422301 | erot = 0.384927934514049 | epot = -15.2561258508302 | etot = -14.6175140348939 +621000 ekin = 0.255674023710173 | erot = 0.389473226072584 | epot = -15.2626612846724 | etot = -14.6175140348896 +622000 ekin = 0.25970485336799 | erot = 0.392583779640473 | epot = -15.269802667897 | etot = -14.6175140348886 +623000 ekin = 0.265833429999859 | erot = 0.394197274406549 | epot = -15.2775447392987 | etot = -14.6175140348923 +624000 ekin = 0.274026439188702 | erot = 0.394265031625425 | epot = -15.2858055057161 | etot = -14.6175140349019 +625000 ekin = 0.28414401573885 | erot = 0.392752285177019 | epot = -15.2944103358336 | etot = -14.6175140349177 +626000 ekin = 0.295931256226573 | erot = 0.389642344381245 | epot = -15.303087635547 | etot = -14.6175140349392 +627000 ekin = 0.309019727830035 | erot = 0.384944676505037 | epot = -15.3114784393 | etot = -14.6175140349649 +628000 ekin = 0.322940275279346 | erot = 0.378706350960174 | epot = -15.3191606612318 | etot = -14.6175140349923 +629000 ekin = 0.337147043698441 | erot = 0.371025698974895 | epot = -15.3256867776918 | etot = -14.6175140350184 +630000 ekin = 0.351051052995002 | erot = 0.362066500827022 | epot = -15.330631588862 | etot = -14.61751403504 +631000 ekin = 0.364060148818953 | erot = 0.352070586246035 | epot = -15.3336447701185 | etot = -14.6175140350535 +632000 ekin = 0.375621025661416 | erot = 0.341366514681189 | epot = -15.334501575399 | etot = -14.6175140350563 +633000 ekin = 0.385258541224309 | erot = 0.330372092305621 | epot = -15.3331446685767 | etot = -14.6175140350468 +634000 ekin = 0.392607865616072 | erot = 0.319588956493667 | epot = -15.329710857134 | etot = -14.6175140350243 +635000 ekin = 0.397436097277817 | erot = 0.309588318033289 | epot = -15.3245384503008 | etot = -14.6175140349897 +636000 ekin = 0.399651602684335 | erot = 0.300988094378234 | epot = -15.3181537320079 | etot = -14.6175140349453 +637000 ekin = 0.399301141331978 | erot = 0.294422893568735 | epot = -15.3112380697947 | etot = -14.617514034894 +638000 ekin = 0.396556439146157 | erot = 0.290509369489293 | epot = -15.3045798434752 | etot = -14.6175140348397 +639000 ekin = 0.391692975512685 | erot = 0.289810143796979 | epot = -15.2990171540957 | etot = -14.6175140347861 +640000 ekin = 0.385064212932825 | erot = 0.29279965311316 | epot = -15.2953779007829 | etot = -14.6175140347369 +641000 ekin = 0.377074355549984 | erot = 0.299834934662478 | epot = -15.2944233249076 | etot = -14.6175140346951 +642000 ekin = 0.368152133960252 | erot = 0.311133625025682 | epot = -15.2967997936491 | etot = -14.6175140346632 +643000 ekin = 0.35872729827394 | erot = 0.326760494743215 | epot = -15.3030018276596 | etot = -14.6175140346425 +644000 ekin = 0.349210670242454 | erot = 0.346622862553666 | epot = -15.3133475674301 | etot = -14.6175140346339 +645000 ekin = 0.339977915473995 | erot = 0.370474376279531 | epot = -15.3279663263912 | etot = -14.6175140346376 +646000 ekin = 0.331356734048571 | erot = 0.397926004728945 | epot = -15.3467967734306 | etot = -14.6175140346531 +647000 ekin = 0.323616951061498 | erot = 0.428462692621698 | epot = -15.3695936783626 | etot = -14.6175140346794 +648000 ekin = 0.316962984679426 | erot = 0.461463981263885 | epot = -15.395941000659 | etot = -14.6175140347157 +649000 ekin = 0.311528303721651 | erot = 0.496226945505972 | epot = -15.4252692839882 | etot = -14.6175140347606 +650000 ekin = 0.307371814502134 | erot = 0.531990113311391 | epot = -15.4568759626263 | etot = -14.6175140348127 +651000 ekin = 0.304476169211803 | erot = 0.567957247022998 | epot = -15.4899474511054 | etot = -14.6175140348706 +652000 ekin = 0.302748327843514 | erot = 0.603320352538697 | epot = -15.5235827153148 | etot = -14.6175140349326 +653000 ekin = 0.302022769690169 | erot = 0.637281675063339 | epot = -15.5568184797505 | etot = -14.617514034997 +654000 ekin = 0.302067723594894 | erot = 0.669074745115614 | epot = -15.5886565037725 | etot = -14.617514035062 +655000 ekin = 0.30259467177562 | erot = 0.697984728109731 | epot = -15.6180934350106 | etot = -14.6175140351253 +656000 ekin = 0.30327116127458 | erot = 0.723368330431443 | epot = -15.6441535268905 | etot = -14.6175140351845 +657000 ekin = 0.303736663271753 | erot = 0.744673311811842 | epot = -15.665924010321 | etot = -14.6175140352374 +658000 ekin = 0.303620889263354 | erot = 0.761457272709825 | epot = -15.6825921972547 | etot = -14.6175140352815 +659000 ekin = 0.302563666908929 | erot = 0.773404945480537 | epot = -15.6934826477038 | etot = -14.6175140353143 +660000 ekin = 0.300235395695977 | erot = 0.780343280385416 | epot = -15.6980927114156 | etot = -14.6175140353342 +661000 ekin = 0.2963557105327 | erot = 0.782250083092817 | epot = -15.6961198289653 | etot = -14.6175140353398 +662000 ekin = 0.290710478297869 | erot = 0.779257959177475 | epot = -15.6874824728057 | etot = -14.6175140353303 +663000 ekin = 0.283165147464189 | erot = 0.771650651991606 | epot = -15.672329834762 | etot = -14.6175140353062 +664000 ekin = 0.27367342717685 | erot = 0.75985056245593 | epot = -15.6510380249012 | etot = -14.6175140352684 +665000 ekin = 0.262280913452633 | erot = 0.744397727319261 | epot = -15.6241926759909 | etot = -14.617514035219 +666000 ekin = 0.249123647022576 | erot = 0.725921231745041 | epot = -15.5925589139283 | etot = -14.6175140351607 +667000 ekin = 0.234422061210095 | erot = 0.705104954965518 | epot = -15.5570410512721 | etot = -14.6175140350965 +668000 ekin = 0.218471158369142 | erot = 0.682650243125394 | epot = -15.5186354365242 | etot = -14.6175140350297 +669000 ekin = 0.201627981911554 | erot = 0.659238455807285 | epot = -15.4783804726821 | etot = -14.6175140349633 +670000 ekin = 0.184297501938695 | erot = 0.635496303881749 | epot = -15.4373078407206 | etot = -14.6175140349002 +671000 ekin = 0.166917915804586 | erot = 0.611966525748987 | epot = -15.3963984763963 | etot = -14.6175140348427 +672000 ekin = 0.149946120673763 | erot = 0.589085832362546 | epot = -15.3565459878289 | etot = -14.6175140347926 +673000 ekin = 0.133843801904168 | erot = 0.567171306813735 | epot = -15.3185291434688 | etot = -14.6175140347509 +674000 ekin = 0.119064262674211 | erot = 0.546415679822031 | epot = -15.2829939772145 | etot = -14.6175140347182 +675000 ekin = 0.106039855016797 | erot = 0.526891195483695 | epot = -15.250445085195 | etot = -14.6175140346945 +676000 ekin = 0.0951697078771964 | erot = 0.508561175679673 | epot = -15.2212449182363 | etot = -14.6175140346794 +677000 ekin = 0.0868074519861108 | erot = 0.491297978911151 | epot = -15.1956194655695 | etot = -14.6175140346723 +678000 ekin = 0.0812485969713162 | erot = 0.47490530110032 | epot = -15.173667932744 | etot = -14.6175140346723 +679000 ekin = 0.0787177619801643 | erot = 0.459143233465844 | epot = -15.1553750301248 | etot = -14.6175140346788 +680000 ekin = 0.079356202465094 | erot = 0.443753980650321 | epot = -15.1406242178063 | etot = -14.6175140346909 +681000 ekin = 0.0832104900793129 | erot = 0.428486254342671 | epot = -15.1292107791298 | etot = -14.6175140347078 +682000 ekin = 0.0902236865228784 | erot = 0.41311688093406 | epot = -15.1208546021859 | etot = -14.617514034729 +683000 ekin = 0.100230543462783 | erot = 0.397468585264983 | epot = -15.1152131634811 | etot = -14.6175140347533 +684000 ekin = 0.112958164259223 | erot = 0.38142345901904 | epot = -15.1118956580582 | etot = -14.61751403478 +685000 ekin = 0.128033094046448 | erot = 0.364932120277571 | epot = -15.1104792491317 | etot = -14.6175140348077 +686000 ekin = 0.144995008361815 | erot = 0.348018922992721 | epot = -15.1105279661897 | etot = -14.6175140348351 +687000 ekin = 0.163316207854869 | erot = 0.330783730220898 | epot = -15.1116139729366 | etot = -14.6175140348608 +688000 ekin = 0.18242523421552 | erot = 0.313400732953528 | epot = -15.1133400020522 | etot = -14.6175140348832 +689000 ekin = 0.201732335852404 | erot = 0.296114640200911 | epot = -15.1153610109544 | etot = -14.6175140349011 +690000 ekin = 0.220654383890837 | erot = 0.2792343742397 | epot = -15.1174027930443 | etot = -14.6175140349138 +691000 ekin = 0.238637189924079 | erot = 0.263124260135935 | epot = -15.1192754849806 | etot = -14.6175140349206 +692000 ekin = 0.255173895595862 | erot = 0.248192653896372 | epot = -15.120880584414 | etot = -14.6175140349217 +693000 ekin = 0.269818995117389 | erot = 0.23487802400786 | epot = -15.1222110540428 | etot = -14.6175140349175 +694000 ekin = 0.282198402188406 | erot = 0.223632668705058 | epot = -15.1233451058024 | etot = -14.6175140349089 +695000 ekin = 0.292016609392508 | erot = 0.214904477347547 | epot = -15.1244351216369 | etot = -14.6175140348968 +696000 ekin = 0.299062308190414 | erot = 0.209117382946464 | epot = -15.125693726019 | etot = -14.6175140348821 +697000 ekin = 0.303213809971508 | erot = 0.20665136156702 | epot = -15.1273792064044 | etot = -14.6175140348658 +698000 ekin = 0.304445256191661 | erot = 0.207822979228463 | epot = -15.1297822702686 | etot = -14.6175140348484 +699000 ekin = 0.302833983904557 | erot = 0.212867544423975 | epot = -15.133215563159 | etot = -14.6175140348305 +700000 ekin = 0.298568596343091 | erot = 0.221923881122192 | epot = -15.1380065122771 | etot = -14.6175140348118 +701000 ekin = 0.291956369738192 | erot = 0.235022588975887 | epot = -15.1444929935065 | etot = -14.6175140347924 +702000 ekin = 0.283427734153971 | erot = 0.252078414120766 | epot = -15.1530201830474 | etot = -14.6175140347727 +703000 ekin = 0.273534855577063 | erot = 0.272887068860917 | epot = -15.1639359591908 | etot = -14.6175140347528 +704000 ekin = 0.262941046164718 | erot = 0.297126498876258 | epot = -15.1775815797747 | etot = -14.6175140347337 +705000 ekin = 0.252398060444993 | erot = 0.324362359960494 | epot = -15.1942744551228 | etot = -14.6175140347173 +706000 ekin = 0.242709489752809 | erot = 0.35405734989386 | epot = -15.2142808743525 | etot = -14.6175140347058 +707000 ekin = 0.23468046525944 | erot = 0.385584073394854 | epot = -15.2377785733566 | etot = -14.6175140347023 +708000 ekin = 0.229056562326985 | erot = 0.418241319395694 | epot = -15.2648119164327 | etot = -14.61751403471 +709000 ekin = 0.226457657534062 | erot = 0.451273895784643 | epot = -15.2952455880503 | etot = -14.6175140347316 +710000 ekin = 0.227314828596047 | erot = 0.483896330832059 | epot = -15.3287251941968 | etot = -14.6175140347687 +711000 ekin = 0.231819479497758 | erot = 0.51532074217238 | epot = -15.3646542564917 | etot = -14.6175140348216 +712000 ekin = 0.239893150549453 | erot = 0.544788749313893 | epot = -15.4021959347515 | etot = -14.6175140348881 +713000 ekin = 0.251183758823612 | erot = 0.571606341189966 | epot = -15.4403041349782 | etot = -14.6175140349646 +714000 ekin = 0.265090036185669 | erot = 0.595179886373849 | epot = -15.4777839576048 | etot = -14.6175140350453 +715000 ekin = 0.280811306968513 | erot = 0.615050345045216 | epot = -15.5133756871376 | etot = -14.6175140351238 +716000 ekin = 0.297415784950172 | erot = 0.63092216570443 | epot = -15.5458519858484 | etot = -14.6175140351938 +717000 ekin = 0.313918116237496 | erot = 0.642683345317361 | epot = -15.5741154968044 | etot = -14.6175140352495 +718000 ekin = 0.329356373326515 | erot = 0.650413757300699 | epot = -15.597284165914 | etot = -14.6175140352868 +719000 ekin = 0.342860093483698 | erot = 0.654380316354833 | epot = -15.6147544451418 | etot = -14.6175140353033 +720000 ekin = 0.353703497402146 | erot = 0.655019233384794 | epot = -15.6262367660857 | etot = -14.6175140352987 +721000 ekin = 0.361340844904821 | erot = 0.652906431496425 | epot = -15.6317613116759 | etot = -14.6175140352746 +722000 ekin = 0.365423978940444 | erot = 0.648719378780955 | epot = -15.6316573929551 | etot = -14.6175140352337 +723000 ekin = 0.365803989071099 | erot = 0.643193727890457 | epot = -15.6265117521414 | etot = -14.6175140351799 +724000 ekin = 0.362520178744054 | erot = 0.637078359572984 | epot = -15.6171125734343 | etot = -14.6175140351172 +725000 ekin = 0.355779938479084 | erot = 0.631092082280464 | epot = -15.6043860558097 | etot = -14.6175140350502 +726000 ekin = 0.345932952940548 | erot = 0.625884613514222 | epot = -15.5893316014373 | etot = -14.6175140349826 +727000 ekin = 0.333442641404433 | erot = 0.622003743386452 | epot = -15.572960419709 | etot = -14.6175140349181 +728000 ekin = 0.31885705049608 | erot = 0.619869891937983 | epot = -15.5562409772938 | etot = -14.6175140348597 +729000 ekin = 0.30278072495631 | erot = 0.61975869169039 | epot = -15.5400534514564 | etot = -14.6175140348097 +730000 ekin = 0.285848455040377 | erot = 0.621791770571061 | epot = -15.5251542603808 | etot = -14.6175140347694 +731000 ekin = 0.26870127220438 | erot = 0.625935552811994 | epot = -15.5121508597562 | etot = -14.6175140347399 +732000 ekin = 0.251964649663544 | erot = 0.632007594592584 | epot = -15.5014862789777 | etot = -14.6175140347215 +733000 ekin = 0.236228569496369 | erot = 0.639689689353592 | epot = -15.4934322935641 | etot = -14.6175140347141 +734000 ekin = 0.2220289607466 | erot = 0.64854669871573 | epot = -15.4880896941798 | etot = -14.6175140347175 +735000 ekin = 0.209830023527896 | erot = 0.658049804518268 | epot = -15.4853938627768 | etot = -14.6175140347306 +736000 ekin = 0.20000716676131 | erot = 0.667602683400117 | epot = -15.4851238849144 | etot = -14.6175140347529 +737000 ekin = 0.192830719625365 | erot = 0.676569044421737 | epot = -15.4869137988309 | etot = -14.6175140347838 +738000 ekin = 0.188451200585985 | erot = 0.684300102138329 | epot = -15.4902653375465 | etot = -14.6175140348222 +739000 ekin = 0.186887639937117 | erot = 0.6901609006521 | epot = -15.4945625754563 | etot = -14.6175140348671 +740000 ekin = 0.18802106841102 | erot = 0.693554915035337 | epot = -15.4990900183636 | etot = -14.6175140349173 +741000 ekin = 0.191595568995591 | erot = 0.693946922730827 | epot = -15.5030565266968 | etot = -14.6175140349704 +742000 ekin = 0.197228843628703 | erot = 0.690884208638806 | epot = -15.5056270872919 | etot = -14.6175140350244 +743000 ekin = 0.204433503637974 | erot = 0.684016821527692 | epot = -15.5059643602413 | etot = -14.6175140350756 +744000 ekin = 0.212648433381792 | erot = 0.673116668202608 | epot = -15.503279136705 | etot = -14.6175140351206 +745000 ekin = 0.221277722248228 | erot = 0.658094727364962 | epot = -15.4968864847688 | etot = -14.6175140351556 +746000 ekin = 0.229733012317398 | erot = 0.639014583780834 | epot = -15.4862616312757 | etot = -14.6175140351775 +747000 ekin = 0.23747404414407 | erot = 0.616100096672176 | epot = -15.4710881760002 | etot = -14.6175140351839 +748000 ekin = 0.244042266762415 | erot = 0.589734872786552 | epot = -15.4512911747231 | etot = -14.6175140351741 +749000 ekin = 0.249083597952522 | erot = 0.560451518402465 | epot = -15.4270491515038 | etot = -14.6175140351488 +750000 ekin = 0.25235833014632 | erot = 0.528910066810374 | epot = -15.3987824320668 | etot = -14.6175140351102 +751000 ekin = 0.253738423480709 | erot = 0.495866496253692 | epot = -15.3671189547962 | etot = -14.6175140350618 +752000 ekin = 0.253194394014668 | erot = 0.462133785332355 | epot = -15.3328422143545 | etot = -14.6175140350075 +753000 ekin = 0.250775308154698 | erot = 0.428539072349797 | epot = -15.2968284154564 | etot = -14.6175140349519 +754000 ekin = 0.246585878545855 | erot = 0.395880964578259 | epot = -15.2599808780229 | etot = -14.6175140348988 +755000 ekin = 0.240764398112151 | erot = 0.364890850085332 | epot = -15.2231692830489 | etot = -14.6175140348514 +756000 ekin = 0.233464471042371 | erot = 0.33620133003052 | epot = -15.1871798358848 | etot = -14.6175140348119 +757000 ekin = 0.224842467157428 | erot = 0.310323830730607 | epot = -15.1526803326694 | etot = -14.6175140347814 +758000 ekin = 0.215051562420606 | erot = 0.287636293953365 | epot = -15.1202018911339 | etot = -14.61751403476 +759000 ekin = 0.204242275875609 | erot = 0.268380753510832 | epot = -15.090137064133 | etot = -14.6175140347465 +760000 ekin = 0.192568636064991 | erot = 0.252669695564108 | epot = -15.0627523663688 | etot = -14.6175140347397 +761000 ekin = 0.180198520175589 | erot = 0.240499428913179 | epot = -15.038211983826 | etot = -14.6175140347373 +762000 ekin = 0.167326299029085 | erot = 0.231768292969539 | epot = -15.0166086267357 | etot = -14.617514034737 +763000 ekin = 0.15418568590204 | erot = 0.226297425418118 | epot = -14.997997146057 | etot = -14.6175140347368 +764000 ekin = 0.141060632749147 | erot = 0.223852003350697 | epot = -14.9824266708347 | etot = -14.6175140347349 +765000 ekin = 0.128292252297103 | erot = 0.224161332820243 | epot = -14.9699676198474 | etot = -14.61751403473 +766000 ekin = 0.116280064488639 | erot = 0.226936813025351 | epot = -14.9607309122354 | etot = -14.6175140347214 +767000 ekin = 0.105476340627594 | erot = 0.231887507272404 | epot = -14.9548778826094 | etot = -14.6175140347094 +768000 ekin = 0.0963728909465988 | erot = 0.23873364134698 | epot = -14.952620566988 | etot = -14.6175140346944 +769000 ekin = 0.0894802427438104 | erot = 0.247218655410706 | epot = -14.9542129328319 | etot = -14.6175140346774 +770000 ekin = 0.0852997361098734 | erot = 0.257120353609604 | epot = -14.9599341243794 | etot = -14.6175140346599 +771000 ekin = 0.0842896183574806 | erot = 0.268261228609983 | epot = -14.9700648816113 | etot = -14.6175140346438 +772000 ekin = 0.0868267987479503 | erot = 0.280517313420827 | epot = -14.9848581468001 | etot = -14.6175140346313 +773000 ekin = 0.0931666172479738 | erot = 0.29382416266062 | epot = -15.0045048145334 | etot = -14.6175140346248 +774000 ekin = 0.103403843826315 | erot = 0.308178073397328 | epot = -15.0290959518505 | etot = -14.6175140346269 +775000 ekin = 0.117439110045059 | erot = 0.323630675217718 | epot = -15.0585838199028 | etot = -14.61751403464 +776000 ekin = 0.134955835364923 | erot = 0.340275613675133 | epot = -15.0927454837062 | etot = -14.6175140346661 +777000 ekin = 0.155413263634583 | erot = 0.3582278427454 | epot = -15.1311551410863 | etot = -14.6175140347063 +778000 ekin = 0.178060391220183 | erot = 0.377596905888865 | epot = -15.1731713318691 | etot = -14.6175140347601 +779000 ekin = 0.201973803863677 | erot = 0.398457850157374 | epot = -15.2179456888463 | etot = -14.6175140348253 +780000 ekin = 0.226119091212116 | erot = 0.420824480237598 | epot = -15.2644576063476 | etot = -14.6175140348979 +781000 ekin = 0.249431156624362 | erot = 0.444629585314245 | epot = -15.3115747769111 | etot = -14.6175140349725 +782000 ekin = 0.27090447026737 | erot = 0.469715692367108 | epot = -15.3581341976774 | etot = -14.617514035043 +783000 ekin = 0.289681273781371 | erot = 0.495837747641005 | epot = -15.4030330565255 | etot = -14.6175140351031 +784000 ekin = 0.305125009984925 | erot = 0.522676532161846 | epot = -15.4453155772951 | etot = -14.6175140351483 +785000 ekin = 0.316868262921689 | erot = 0.549859353707494 | epot = -15.4842416518049 | etot = -14.6175140351757 +786000 ekin = 0.324828845887827 | erot = 0.57698331002341 | epot = -15.5193261910962 | etot = -14.617514035185 +787000 ekin = 0.32919323387832 | erot = 0.60363650580216 | epot = -15.5503437748586 | etot = -14.6175140351781 +788000 ekin = 0.33037186485146 | erot = 0.629413875564563 | epot = -15.5772997755749 | etot = -14.6175140351589 +789000 ekin = 0.328934711355184 | erot = 0.653926193133396 | epot = -15.6003749396209 | etot = -14.6175140351323 +790000 ekin = 0.325537319473833 | erot = 0.676802790007515 | epot = -15.619854144585 | etot = -14.6175140351037 +791000 ekin = 0.320847267933844 | erot = 0.697689943212853 | epot = -15.6360512462245 | etot = -14.6175140350778 +792000 ekin = 0.315479253540059 | erot = 0.716247584425432 | epot = -15.6492408730237 | etot = -14.6175140350582 +793000 ekin = 0.309944490982995 | erot = 0.732146955923568 | epot = -15.659605481954 | etot = -14.6175140350475 +794000 ekin = 0.304617480926279 | erot = 0.745071299200936 | epot = -15.6672028151733 | etot = -14.6175140350461 +795000 ekin = 0.299720880977542 | erot = 0.754720862086076 | epot = -15.6719557781174 | etot = -14.6175140350538 +796000 ekin = 0.295327396181288 | erot = 0.760822658788699 | epot = -15.6736640900385 | etot = -14.6175140350685 +797000 ekin = 0.291376296852734 | erot = 0.763144639346229 | epot = -15.6720349712862 | etot = -14.6175140350872 +798000 ekin = 0.287701294704638 | erot = 0.761513269132583 | epot = -15.6667285989436 | etot = -14.6175140351064 +799000 ekin = 0.284065979572969 | erot = 0.755832991337638 | epot = -15.6574130060325 | etot = -14.6175140351219 +800000 ekin = 0.280202790632173 | erot = 0.746105645864818 | epot = -15.6438224716274 | etot = -14.6175140351304 +801000 ekin = 0.275851560112921 | erot = 0.732447665813908 | epot = -15.6258132610552 | etot = -14.6175140351284 +802000 ekin = 0.270794034433598 | erot = 0.715102809072986 | epot = -15.6034108786203 | etot = -14.6175140351137 +803000 ekin = 0.264881442636211 | erot = 0.694448356025999 | epot = -15.5768438337475 | etot = -14.6175140350853 +804000 ekin = 0.258053167890611 | erot = 0.670993199746564 | epot = -15.5465604026803 | etot = -14.6175140350431 +805000 ekin = 0.250345604727777 | erot = 0.645366941436383 | epot = -15.5132265811527 | etot = -14.6175140349885 +806000 ekin = 0.241890533711227 | erot = 0.618299214643911 | epot = -15.4777037832789 | etot = -14.6175140349238 +807000 ekin = 0.232905655206386 | erot = 0.59059128773573 | epot = -15.4410109777945 | etot = -14.6175140348524 +808000 ekin = 0.223678061732307 | erot = 0.563080896687569 | epot = -15.404272993198 | etot = -14.6175140347781 +809000 ekin = 0.21454303522989 | erot = 0.536602758841035 | epot = -15.3686598287761 | etot = -14.6175140347052 +810000 ekin = 0.205860488312487 | erot = 0.511947500022813 | epot = -15.335322022973 | etot = -14.6175140346377 +811000 ekin = 0.197991117804985 | erot = 0.489821758276953 | epot = -15.3053269106614 | etot = -14.6175140345795 +812000 ekin = 0.191273941670598 | erot = 0.470812030933133 | epot = -15.2796000071373 | etot = -14.6175140345336 +813000 ekin = 0.18600640436918 | erot = 0.455354451061547 | epot = -15.2588748899335 | etot = -14.6175140345028 +814000 ekin = 0.182427753711695 | erot = 0.443712201373049 | epot = -15.2436539895733 | etot = -14.6175140344886 +815000 ekin = 0.180705986334899 | erot = 0.435961774090678 | epot = -15.2341817949176 | etot = -14.617514034492 +816000 ekin = 0.180928373605138 | erot = 0.431988814112469 | epot = -15.2304312222306 | etot = -14.617514034513 +817000 ekin = 0.183095431233989 | erot = 0.431493858262917 | epot = -15.2321033240477 | etot = -14.6175140345508 +818000 ekin = 0.187118173911423 | erot = 0.43400789506895 | epot = -15.2386401035843 | etot = -14.6175140346039 +819000 ekin = 0.192818568053485 | erot = 0.438917286806367 | epot = -15.2492498895297 | etot = -14.6175140346698 +820000 ekin = 0.199933211815007 | erot = 0.445497181488063 | epot = -15.2629444280486 | etot = -14.6175140347455 +821000 ekin = 0.208120374082307 | erot = 0.452952069483619 | epot = -15.2785864783934 | etot = -14.6175140348274 +822000 ekin = 0.216970558498724 | erot = 0.460461605795572 | epot = -15.2949461992058 | etot = -14.6175140349115 +823000 ekin = 0.226020685629653 | erot = 0.467229260922794 | epot = -15.3107639815457 | etot = -14.6175140349933 +824000 ekin = 0.234771793852154 | erot = 0.472530858216694 | epot = -15.3248166871376 | etot = -14.6175140350687 +825000 ekin = 0.242709867662635 | erot = 0.475759712130466 | epot = -15.3359836149267 | etot = -14.6175140351336 +826000 ekin = 0.249329060858575 | erot = 0.476465014357238 | epot = -15.3433081104001 | etot = -14.6175140351843 +827000 ekin = 0.25415625948642 | erot = 0.474380409602698 | epot = -15.3460507043074 | etot = -14.6175140352183 +828000 ekin = 0.256775693171424 | erot = 0.469440383344404 | epot = -15.3437301117495 | etot = -14.6175140352337 +829000 ekin = 0.256852201217284 | erot = 0.46178309210187 | epot = -15.336149328549 | etot = -14.6175140352299 +830000 ekin = 0.254151805817283 | erot = 0.451739467040903 | epot = -15.3234053080654 | etot = -14.6175140352073 +831000 ekin = 0.248558416434218 | erot = 0.439809632306185 | epot = -15.3058820839079 | etot = -14.6175140351675 +832000 ekin = 0.240085737091441 | erot = 0.426628719075599 | epot = -15.2842284912797 | etot = -14.6175140351126 +833000 ekin = 0.228883712687973 | erot = 0.412924890623741 | epot = -15.2593226383575 | etot = -14.6175140350458 +834000 ekin = 0.215239082682017 | erot = 0.399472764055522 | epot = -15.2322258817081 | etot = -14.6175140349705 +835000 ekin = 0.199569787294727 | erot = 0.387045440519038 | epot = -15.2041292627042 | etot = -14.6175140348904 +836000 ekin = 0.182413100763729 | erot = 0.376368114580306 | epot = -15.1762952501535 | etot = -14.6175140348094 +837000 ekin = 0.164407483062571 | erot = 0.368075825930997 | epot = -15.149997343725 | etot = -14.6175140347315 +838000 ekin = 0.146268295773245 | erot = 0.362677435797452 | epot = -15.1264597662308 | etot = -14.6175140346601 +839000 ekin = 0.128757768426142 | erot = 0.360527421580312 | epot = -15.1067992246053 | etot = -14.6175140345989 +840000 ekin = 0.112649960717701 | erot = 0.36180661865639 | epot = -15.0919706139249 | etot = -14.6175140345508 +841000 ekin = 0.0986919456674289 | erot = 0.36651260392939 | epot = -15.0827185841154 | etot = -14.6175140345186 +842000 ekin = 0.0875630029231973 | erot = 0.374460003556307 | epot = -15.0795370409836 | etot = -14.6175140345041 +843000 ekin = 0.0798341847684568 | erot = 0.385290606533499 | epot = -15.0826388258105 | etot = -14.6175140345086 +844000 ekin = 0.0759310929906455 | erot = 0.398492769730518 | epot = -15.0919378972534 | etot = -14.6175140345322 +845000 ekin = 0.0761029610203614 | erot = 0.413429207169692 | epot = -15.1070462027642 | etot = -14.6175140345741 +846000 ekin = 0.0804010613291467 | erot = 0.429371869323724 | epot = -15.1272869652855 | etot = -14.6175140346326 +847000 ekin = 0.0886689809243283 | erot = 0.445542241999283 | epot = -15.151725257628 | etot = -14.6175140347044 +848000 ekin = 0.100546421460129 | erot = 0.46115503871289 | epot = -15.1792154949586 | etot = -14.6175140347856 +849000 ekin = 0.115486960011282 | erot = 0.475462945352927 | epot = -15.2084639402358 | etot = -14.6175140348716 +850000 ekin = 0.132788806696208 | erot = 0.487799837753942 | epot = -15.2381026794073 | etot = -14.6175140349572 +851000 ekin = 0.151636227786906 | erot = 0.497619785577632 | epot = -15.2667700484016 | etot = -14.6175140350371 +852000 ekin = 0.171148194576718 | erot = 0.504529242628412 | epot = -15.2931914723118 | etot = -14.6175140351066 +853000 ekin = 0.190430159396265 | erot = 0.50831015746196 | epot = -15.31625435202 | etot = -14.6175140351617 +854000 ekin = 0.208624756900111 | erot = 0.508932337651449 | epot = -15.3350711297509 | etot = -14.6175140351993 +855000 ekin = 0.224957674812678 | erot = 0.506554231539646 | epot = -15.3490259415702 | etot = -14.6175140352179 +856000 ekin = 0.238775816539412 | erot = 0.501512259960127 | epot = -15.3578021117162 | etot = -14.6175140352167 +857000 ekin = 0.249575992234284 | erot = 0.494299801981541 | epot = -15.3613898294126 | etot = -14.6175140351967 +858000 ekin = 0.257023502073991 | erot = 0.485537766821542 | epot = -15.3600753040553 | etot = -14.6175140351598 +859000 ekin = 0.260960921285794 | erot = 0.475939247615297 | epot = -15.3544142040096 | etot = -14.6175140351085 +860000 ekin = 0.261408037072425 | erot = 0.466270984603931 | epot = -15.3451930567221 | etot = -14.6175140350458 +861000 ekin = 0.258554187538353 | erot = 0.457314264402295 | epot = -15.3333824869156 | etot = -14.6175140349749 +862000 ekin = 0.252744258033141 | erot = 0.449827506885222 | epot = -15.3200857998177 | etot = -14.6175140348993 +863000 ekin = 0.244459417796683 | erot = 0.444512141833012 | epot = -15.3064855944521 | etot = -14.6175140348224 +864000 ekin = 0.23429336884036 | erot = 0.441983030938511 | epot = -15.2937904345263 | etot = -14.6175140347475 +865000 ekin = 0.222924696624272 | erot = 0.442744308393629 | epot = -15.2831830396954 | etot = -14.6175140346775 +866000 ekin = 0.211086026109497 | erot = 0.447169652379628 | epot = -15.2757697131049 | etot = -14.6175140346158 +867000 ekin = 0.199530465893205 | erot = 0.455487658922675 | epot = -15.2725321593806 | etot = -14.6175140345647 +868000 ekin = 0.188996288427701 | erot = 0.467771811642206 | epot = -15.274282134597 | etot = -14.6175140345271 +869000 ekin = 0.180171161859839 | erot = 0.483934855625384 | epot = -15.2816200519904 | etot = -14.6175140345052 +870000 ekin = 0.173657413869083 | erot = 0.503727420428225 | epot = -15.2948988687979 | etot = -14.6175140345006 +871000 ekin = 0.169940429082826 | erot = 0.526741193130643 | epot = -15.3141956567281 | etot = -14.6175140345146 +872000 ekin = 0.169362274179231 | erot = 0.55241708894464 | epot = -15.3392933976713 | etot = -14.6175140345475 +873000 ekin = 0.172102391202432 | erot = 0.580058846013128 | epot = -15.3696752718142 | etot = -14.6175140345986 +874000 ekin = 0.178167002902699 | erot = 0.608852557306752 | epot = -15.404533594876 | etot = -14.6175140346666 +875000 ekin = 0.187388233891608 | erot = 0.637892396629037 | epot = -15.4427946652693 | etot = -14.6175140347487 +876000 ekin = 0.199433181368205 | erot = 0.666212376944565 | epot = -15.4831595931543 | etot = -14.6175140348416 +877000 ekin = 0.213822249051452 | erot = 0.69282332523737 | epot = -15.5241596092296 | etot = -14.6175140349407 +878000 ekin = 0.229955728386783 | erot = 0.716754212644293 | epot = -15.5642239760726 | etot = -14.6175140350415 +879000 ekin = 0.247146104645698 | erot = 0.737095186134375 | epot = -15.6017553259191 | etot = -14.617514035139 +880000 ekin = 0.264653797002906 | erot = 0.753040153405454 | epot = -15.6352079856366 | etot = -14.6175140352283 +881000 ekin = 0.28172378426185 | erot = 0.763926241590771 | epot = -15.6631640611577 | etot = -14.617514035305 +882000 ekin = 0.297620641607227 | erot = 0.769267373447333 | epot = -15.6844020504203 | etot = -14.6175140353657 +883000 ekin = 0.311659967166543 | erot = 0.768779581882131 | epot = -15.6979535844564 | etot = -14.6175140354077 +884000 ekin = 0.323234773768197 | erot = 0.762396270683944 | epot = -15.7031450798816 | etot = -14.6175140354294 +885000 ekin = 0.331836099625417 | erot = 0.750272396067174 | epot = -15.6996225311231 | etot = -14.6175140354305 +886000 ekin = 0.337067751564103 | erot = 0.732777385265373 | epot = -15.6873591722411 | etot = -14.6175140354117 +887000 ekin = 0.338655649766336 | erot = 0.710477420749848 | epot = -15.6666471058904 | etot = -14.6175140353742 +888000 ekin = 0.336452632420875 | erot = 0.684108417155686 | epot = -15.6380750848969 | etot = -14.6175140353203 +889000 ekin = 0.330439768515621 | erot = 0.654541548239603 | epot = -15.602495352008 | etot = -14.6175140352528 +890000 ekin = 0.320725208484741 | erot = 0.62274352002662 | epot = -15.5609827636857 | etot = -14.6175140351743 +891000 ekin = 0.307541386208895 | erot = 0.589733936087021 | epot = -15.514789357384 | etot = -14.6175140350881 +892000 ekin = 0.291240998129636 | erot = 0.556542080397485 | epot = -15.465297113524 | etot = -14.6175140349969 +893000 ekin = 0.272291667891092 | erot = 0.524165278720341 | epot = -15.4139709815152 | etot = -14.6175140349038 +894000 ekin = 0.251268620703177 | erot = 0.493530718297282 | epot = -15.3623133738115 | etot = -14.6175140348111 +895000 ekin = 0.228844131843334 | erot = 0.465462234286213 | epot = -15.311820400851 | etot = -14.6175140347214 +896000 ekin = 0.205772103521623 | erot = 0.440653137306931 | epot = -15.263939275466 | etot = -14.6175140346374 +897000 ekin = 0.18286601780276 | erot = 0.419645693758162 | epot = -15.2200257461227 | etot = -14.6175140345617 +898000 ekin = 0.160968870008327 | erot = 0.40281742524286 | epot = -15.1813003297482 | etot = -14.617514034497 +899000 ekin = 0.140914625128286 | erot = 0.390374024162985 | epot = -15.1488026837377 | etot = -14.6175140344464 +900000 ekin = 0.123482269337591 | erot = 0.382348451689304 | epot = -15.1233447554395 | etot = -14.6175140344126 +901000 ekin = 0.109345484385278 | erot = 0.378605737554559 | epot = -15.1054652563381 | etot = -14.6175140343982 +902000 ekin = 0.0990229789071406 | erot = 0.37885314016642 | epot = -15.0953901534788 | etot = -14.6175140344052 +903000 ekin = 0.0928360184568559 | erot = 0.382655585825979 | epot = -15.093005638717 | etot = -14.6175140344341 +904000 ekin = 0.0908801123885926 | erot = 0.389456554773827 | epot = -15.0978507016463 | etot = -14.6175140344838 +905000 ekin = 0.0930167096533132 | erot = 0.398604648850322 | epot = -15.1091353930552 | etot = -14.6175140345515 +906000 ekin = 0.0988880708470662 | erot = 0.409385812369458 | epot = -15.1257879178489 | etot = -14.6175140346324 +907000 ekin = 0.107954659148216 | erot = 0.421060528764254 | epot = -15.1465292226329 | etot = -14.6175140347204 +908000 ekin = 0.119550305155171 | erot = 0.432904367174519 | epot = -15.1699687071382 | etot = -14.6175140348085 +909000 ekin = 0.132947118365042 | erot = 0.444249232158093 | epot = -15.1947103854133 | etot = -14.6175140348902 +910000 ekin = 0.14742054333404 | erot = 0.45452187965619 | epot = -15.2194564579498 | etot = -14.6175140349596 +911000 ekin = 0.162305506309761 | erot = 0.463275978358842 | epot = -15.2430955196813 | etot = -14.6175140350127 +912000 ekin = 0.177037050913266 | erot = 0.470214361754283 | epot = -15.2647654477151 | etot = -14.6175140350476 +913000 ekin = 0.191172462463443 | erot = 0.475199092565798 | epot = -15.2838855900934 | etot = -14.6175140350642 +914000 ekin = 0.204395616840806 | erot = 0.478248345047313 | epot = -15.3001579969523 | etot = -14.6175140350642 +915000 ekin = 0.21650723869525 | erot = 0.479520616571472 | epot = -15.3135418903175 | etot = -14.6175140350508 +916000 ekin = 0.22740635239903 | erot = 0.479288139235308 | epot = -15.3242085266619 | etot = -14.6175140350276 +917000 ekin = 0.237068358847916 | erot = 0.477902392722287 | epot = -15.3324847865686 | etot = -14.6175140349984 +918000 ekin = 0.245524170398606 | erot = 0.475755244751368 | epot = -15.338793450117 | etot = -14.617514034967 +919000 ekin = 0.252843202023207 | erot = 0.473239468154926 | epot = -15.3435967051145 | etot = -14.6175140349364 +920000 ekin = 0.259121284814418 | erot = 0.470712244289352 | epot = -15.3473475640129 | etot = -14.6175140349091 +921000 ekin = 0.264473144075716 | erot = 0.468464808091652 | epot = -15.3504519870541 | etot = -14.6175140348868 +922000 ekin = 0.269028180853147 | erot = 0.466700668341421 | epot = -15.3532428840648 | etot = -14.6175140348703 +923000 ekin = 0.272927944744965 | erot = 0.465523908452019 | epot = -15.3559658880565 | etot = -14.6175140348596 +924000 ekin = 0.276323793828338 | erot = 0.464938026324942 | epot = -15.3587758550077 | etot = -14.6175140348544 +925000 ekin = 0.279373649322719 | erot = 0.464854721381143 | epot = -15.3617424055579 | etot = -14.6175140348541 +926000 ekin = 0.282237300897349 | erot = 0.465111106681717 | epot = -15.3648624424361 | etot = -14.6175140348571 +927000 ekin = 0.285070250341268 | erot = 0.465493135294266 | epot = -15.3680774204978 | etot = -14.6175140348623 +928000 ekin = 0.288016501944426 | erot = 0.465762600719312 | epot = -15.3712931375323 | etot = -14.6175140348686 +929000 ekin = 0.291201026098215 | erot = 0.465684740680354 | epot = -15.3743998016532 | etot = -14.6175140348747 +930000 ekin = 0.294722459179014 | erot = 0.465054261990702 | epot = -15.3772907560492 | etot = -14.6175140348795 +931000 ekin = 0.29864676401532 | erot = 0.463717248454336 | epot = -15.3798780473521 | etot = -14.6175140348824 +932000 ekin = 0.30300230463982 | erot = 0.461587311534142 | epot = -15.382103651057 | etot = -14.617514034883 +933000 ekin = 0.307776651095021 | erot = 0.458654945592281 | epot = -15.3839456315687 | etot = -14.6175140348814 +934000 ekin = 0.312915338272243 | erot = 0.454989722656041 | epot = -15.385419095806 | etot = -14.6175140348777 +935000 ekin = 0.318322768321537 | erot = 0.4507356255513 | epot = -15.3865724287453 | etot = -14.6175140348725 +936000 ekin = 0.323865441581232 | erot = 0.446100385695392 | epot = -15.3874798621431 | etot = -14.6175140348664 +937000 ekin = 0.329377658420751 | erot = 0.441340069470884 | epot = -15.3882317627517 | etot = -14.6175140348601 +938000 ekin = 0.334669609401342 | erot = 0.436740154638299 | epot = -15.3889237988938 | etot = -14.6175140348541 +939000 ekin = 0.339538182698431 | erot = 0.432595723627041 | epot = -15.3896479411745 | etot = -14.617514034849 +940000 ekin = 0.343779460434951 | erot = 0.429190561372456 | epot = -15.3904840566526 | etot = -14.6175140348452 +941000 ekin = 0.347202304173587 | erot = 0.426777065358565 | epot = -15.391493404375 | etot = -14.6175140348428 +942000 ekin = 0.349642062607373 | erot = 0.425558062624985 | epot = -15.3927141600744 | etot = -14.6175140348421 +943000 ekin = 0.350973206935267 | erot = 0.425671371650545 | epot = -15.3941586134289 | etot = -14.6175140348431 +944000 ekin = 0.351119786154239 | erot = 0.427178062458757 | epot = -15.3958118834587 | etot = -14.6175140348457 +945000 ekin = 0.350062816508182 | erot = 0.430055404932911 | epot = -15.397632256291 | etot = -14.6175140348499 +946000 ekin = 0.347844068536133 | erot = 0.434195447788936 | epot = -15.3995535511804 | etot = -14.6175140348553 +947000 ekin = 0.344566017440968 | erot = 0.439410327983271 | epot = -15.4014903802857 | etot = -14.6175140348614 +948000 ekin = 0.340388212506876 | erot = 0.445444378275944 | epot = -15.4033466256503 | etot = -14.6175140348675 +949000 ekin = 0.335520427168076 | erot = 0.451992965713332 | epot = -15.405027427754 | etot = -14.6175140348726 +950000 ekin = 0.330213181195925 | erot = 0.458727107974287 | epot = -15.4064543240458 | etot = -14.6175140348756 +951000 ekin = 0.324745816556271 | erot = 0.465321341195901 | epot = -15.4075811926278 | etot = -14.6175140348756 +952000 ekin = 0.319412679962131 | erot = 0.471482169175953 | epot = -15.4084088840101 | etot = -14.617514034872 +953000 ekin = 0.314508037100271 | erot = 0.476974139325801 | epot = -15.4089962112904 | etot = -14.6175140348643 +954000 ekin = 0.310309685024597 | erot = 0.481639431416524 | epot = -15.4094631512943 | etot = -14.6175140348532 +955000 ekin = 0.30706194776561 | erot = 0.485408201612597 | epot = -15.4099841842179 | etot = -14.6175140348397 +956000 ekin = 0.304958921289462 | erot = 0.488297803840355 | epot = -15.4107707599554 | etot = -14.6175140348255 +957000 ekin = 0.304129209169334 | erot = 0.490400499131601 | epot = -15.4120437431141 | etot = -14.6175140348131 +958000 ekin = 0.304623714620741 | erot = 0.491860923620763 | epot = -15.4139986730463 | etot = -14.6175140348048 +959000 ekin = 0.306408207892433 | erot = 0.492846142548468 | epot = -15.4167683852438 | etot = -14.6175140348029 +960000 ekin = 0.309362278814204 | erot = 0.493512316197963 | epot = -15.4203886298212 | etot = -14.617514034809 +961000 ekin = 0.313285873785893 | erot = 0.493972653387203 | epot = -15.4247725619971 | etot = -14.617514034824 +962000 ekin = 0.317913924785377 | erot = 0.494271324762721 | epot = -15.4296992843955 | etot = -14.6175140348474 +963000 ekin = 0.322938673954067 | erot = 0.494367337737335 | epot = -15.434820046569 | etot = -14.6175140348776 +964000 ekin = 0.32803828153202 | erot = 0.494131108238476 | epot = -15.4396834246822 | etot = -14.6175140349118 +965000 ekin = 0.332909295684033 | erot = 0.493354750676285 | epot = -15.4437780813066 | etot = -14.6175140349462 +966000 ekin = 0.337299689763766 | erot = 0.491775167781745 | epot = -15.4465888925225 | etot = -14.617514034977 +967000 ekin = 0.341038574327655 | erot = 0.489107134739062 | epot = -15.4476597440666 | etot = -14.6175140349999 +968000 ekin = 0.344058508087222 | erot = 0.485082040987952 | epot = -15.4466545840868 | etot = -14.6175140350117 +969000 ekin = 0.346406687227151 | erot = 0.479487053291702 | epot = -15.4434077755292 | etot = -14.6175140350103 +970000 ekin = 0.348242259951282 | erot = 0.472199376074787 | epot = -15.4379556710213 | etot = -14.6175140349953 +971000 ekin = 0.349818577908804 | erot = 0.463211040207177 | epot = -15.4305436530837 | etot = -14.6175140349678 +972000 ekin = 0.351451221504524 | erot = 0.452641107453752 | epot = -15.4216063638891 | etot = -14.6175140349308 +973000 ekin = 0.3534748518418 | erot = 0.440734047140215 | epot = -15.4117229338706 | etot = -14.6175140348885 +974000 ekin = 0.356193968986606 | erot = 0.427844962322964 | epot = -15.4015529661554 | etot = -14.6175140348458 +975000 ekin = 0.359834072252968 | erot = 0.414413971021433 | epot = -15.3917620780819 | etot = -14.6175140348075 +976000 ekin = 0.364500158164541 | erot = 0.400933139115399 | epot = -15.3829473320578 | etot = -14.6175140347778 +977000 ekin = 0.370148756531594 | erot = 0.387909813696784 | epot = -15.3755726049881 | etot = -14.6175140347597 +978000 ekin = 0.376577842832112 | erot = 0.37583005908299 | epot = -15.3699219366697 | etot = -14.6175140347546 +979000 ekin = 0.383436289098897 | erot = 0.365125297246974 | epot = -15.3660756211082 | etot = -14.6175140347623 +980000 ekin = 0.390251542221838 | erot = 0.356144397459927 | epot = -15.3639099744635 | etot = -14.6175140347817 +981000 ekin = 0.396471539315499 | erot = 0.349132547198626 | epot = -15.3631181213241 | etot = -14.61751403481 +982000 ekin = 0.401514997591354 | erot = 0.344217435800631 | epot = -15.3632464682362 | etot = -14.6175140348443 +983000 ekin = 0.404823458769612 | erot = 0.341402706417366 | epot = -15.3637402000685 | etot = -14.6175140348815 +984000 ekin = 0.405908866684804 | erot = 0.34056832459917 | epot = -15.3639912262027 | etot = -14.6175140349188 +985000 ekin = 0.404391803059605 | erot = 0.341477444721989 | epot = -15.3633832827353 | etot = -14.6175140349537 +986000 ekin = 0.400027422799988 | erot = 0.343789434463081 | epot = -15.3613308922474 | etot = -14.6175140349843 +987000 ekin = 0.392718180743718 | erot = 0.347078806740141 | epot = -15.357311022493 | etot = -14.6175140350092 +988000 ekin = 0.382514239213264 | erot = 0.350859769148604 | epot = -15.3508880433891 | etot = -14.6175140350273 +989000 ekin = 0.36960372665304 | erot = 0.354615837190747 | epot = -15.3417335988814 | etot = -14.6175140350376 +990000 ekin = 0.354295674460603 | erot = 0.357833454089941 | epot = -15.3296431635899 | etot = -14.6175140350393 +991000 ekin = 0.336998529350877 | erot = 0.360037895319979 | epot = -15.3145504597026 | etot = -14.6175140350318 +992000 ekin = 0.318196763890073 | erot = 0.360829065192576 | epot = -15.296539864097 | etot = -14.6175140350143 +993000 ekin = 0.298427479538382 | erot = 0.359914303090994 | epot = -15.2758558176161 | etot = -14.6175140349867 +994000 ekin = 0.278258203579966 | erot = 0.357135170966681 | epot = -15.2529074094957 | etot = -14.6175140349491 +995000 ekin = 0.258266471895044 | erot = 0.352485480213702 | epot = -15.2282659870109 | etot = -14.6175140349022 +996000 ekin = 0.239021351636038 | erot = 0.346118523028621 | epot = -15.2026539095118 | etot = -14.6175140348471 +997000 ekin = 0.221066818081191 | erot = 0.338342492443265 | epot = -15.1769233453106 | etot = -14.6175140347861 +998000 ekin = 0.204906835818307 | erot = 0.329604233509113 | epot = -15.152025104049 | etot = -14.6175140347215 +999000 ekin = 0.190992053959209 | erot = 0.320462575794744 | epot = -15.1289686644103 | etot = -14.6175140346563 +1000000 ekin = 0.179708146665587 | erot = 0.311553394428757 | epot = -15.1087755756882 | etot = -14.6175140345938 + 1000000 0.013311715 -1.5443684 0.033490821 -1.4929067 -3.7544839e-05 +Loop time of 28.9854 on 4 procs for 1000000 steps with 10 atoms + +Performance: 29808.075 tau/day, 34500.086 timesteps/s +96.6% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.85571 | 9.8341 | 18.111 | 228.8 | 33.93 +Bond | 0.12393 | 0.38078 | 0.62324 | 32.7 | 1.31 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 2.795 | 3.6269 | 4.4228 | 30.4 | 12.51 +Output | 1.8e-05 | 2.575e-05 | 2.9e-05 | 0.0 | 0.00 +Modify | 0.24721 | 1.1083 | 1.9206 | 64.1 | 3.82 +Other | | 14.04 | | | 48.42 + +Nlocal: 2.5 ave 5 max 0 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Nghost: 7.5 ave 10 max 5 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Neighs: 18.5 ave 35 max 0 min +Histogram: 1 0 1 0 0 0 0 0 1 1 + +Total # of neighbors = 74 +Ave neighs/atom = 7.4 +Ave special neighs/atom = 3.6 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:28 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.1 deleted file mode 100644 index 2c09a4f99d..0000000000 --- a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.1 +++ /dev/null @@ -1,178 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -variable number equal 1 -variable ofreq equal 1000 -variable efreq equal 1000 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex1 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 10 atoms - reading velocities ... - 10 velocities - 10 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 8 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 2 = max # of 1-4 neighbors - 4 = max # of special neighbors - -set atom * mass 3.1575 - 10 settings made for mass - -group all type 1 4 -10 atoms in group all - -# oxDNA bond interactions - FENE backbone -bond_style oxdna2/fene -bond_coeff * 2.0 0.25 0.7564 - -# oxDNA pair interactions -pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh -pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 -pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 -pair_coeff * * oxdna2/dh 0.1 1.0 0.815 - -# NVE ensemble -fix 1 all nve/dot -#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -#fix 3 all balance 10000 1.1 rcb - -#compute mol all chunk/atom molecule -#compute mychunk all vcm/chunk mol -#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector - -#dump pos all xyz ${ofreq} traj.${number}.xyz - -#compute quat all property/atom quatw quati quatj quatk -#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] -#dump_modify quat sort id -#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" - -compute erot all erotate/asphere -compute ekin all ke -compute epot all pe -variable erot equal c_erot -variable ekin equal c_ekin -variable epot equal c_epot -variable etot equal c_erot+c_ekin+c_epot -fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes -fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes - -#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz -#dump_modify out sort id -#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" - -run 10000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.6274 - ghost atom cutoff = 2.6274 - binsize = 1.3137, bins = 31 31 31 - 6 neighbor lists, perpetual/occasional/extra = 6 0 0 - (1) pair oxdna2/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna2/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna2/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna2/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna2/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (6) pair oxdna2/dh, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 3.023 | 3.023 | 3.023 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.4712768 0.009525411 -1.4617514 -5.8922361e-05 -1000 ekin = 0.00113086229080528 | erot = 0.0043101016040658 | epot = -14.6229549982368 | etot = -14.617514034342 -2000 ekin = 0.0044853322434243 | erot = 0.0171407706505008 | epot = -14.6391401372615 | etot = -14.6175140343675 -3000 ekin = 0.00995035259649284 | erot = 0.0381961780846485 | epot = -14.6656605650904 | etot = -14.6175140344093 -4000 ekin = 0.0173418024862054 | erot = 0.0669935184860634 | epot = -14.7018493554381 | etot = -14.6175140344659 -5000 ekin = 0.0264109356286075 | erot = 0.102878288094517 | epot = -14.7468032582586 | etot = -14.6175140345355 -6000 ekin = 0.0368533113591442 | erot = 0.14504542056987 | epot = -14.7994127665447 | etot = -14.6175140346157 -7000 ekin = 0.0483200640564843 | erot = 0.19256586251551 | epot = -14.8583999612756 | etot = -14.6175140347036 -8000 ekin = 0.0604312317605998 | erot = 0.24441787013151 | epot = -14.9223631366883 | etot = -14.6175140347962 -9000 ekin = 0.0727907119671751 | erot = 0.299521949931843 | epot = -14.989826696789 | etot = -14.6175140348899 -10000 ekin = 0.0850022498875221 | erot = 0.356777997217908 | epot = -15.0592942820869 | etot = -14.6175140349815 - 10000 0.006296463 -1.5144685 0.0085391004 -1.4974292 -0.00010794792 -Loop time of 0.149406 on 1 procs for 10000 steps with 10 atoms - -Performance: 57828.835 tau/day, 66931.522 timesteps/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.11971 | 0.11971 | 0.11971 | 0.0 | 80.12 -Bond | 0.0051196 | 0.0051196 | 0.0051196 | 0.0 | 3.43 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0013614 | 0.0013614 | 0.0013614 | 0.0 | 0.91 -Output | 5.0068e-06 | 5.0068e-06 | 5.0068e-06 | 0.0 | 0.00 -Modify | 0.018941 | 0.018941 | 0.018941 | 0.0 | 12.68 -Other | | 0.004268 | | | 2.86 - -Nlocal: 10 ave 10 max 10 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 45 ave 45 max 45 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 45 -Ave neighs/atom = 4.5 -Ave special neighs/atom = 3.6 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.4 deleted file mode 100644 index a326248cdb..0000000000 --- a/examples/USER/cgdna/examples/oxDNA2/duplex1/log.27Nov18.duplex1.g++.4 +++ /dev/null @@ -1,178 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -variable number equal 1 -variable ofreq equal 1000 -variable efreq equal 1000 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex1 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 10 atoms - reading velocities ... - 10 velocities - 10 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 8 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 2 = max # of 1-4 neighbors - 4 = max # of special neighbors - -set atom * mass 3.1575 - 10 settings made for mass - -group all type 1 4 -10 atoms in group all - -# oxDNA bond interactions - FENE backbone -bond_style oxdna2/fene -bond_coeff * 2.0 0.25 0.7564 - -# oxDNA pair interactions -pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh -pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 -pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 -pair_coeff * * oxdna2/dh 0.1 1.0 0.815 - -# NVE ensemble -fix 1 all nve/dot -#fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -#fix 3 all balance 10000 1.1 rcb - -#compute mol all chunk/atom molecule -#compute mychunk all vcm/chunk mol -#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector - -#dump pos all xyz ${ofreq} traj.${number}.xyz - -#compute quat all property/atom quatw quati quatj quatk -#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] -#dump_modify quat sort id -#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" - -compute erot all erotate/asphere -compute ekin all ke -compute epot all pe -variable erot equal c_erot -variable ekin equal c_ekin -variable epot equal c_epot -variable etot equal c_erot+c_ekin+c_epot -fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes -fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes - -#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz -#dump_modify out sort id -#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" - -run 10000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.6274 - ghost atom cutoff = 2.6274 - binsize = 1.3137, bins = 31 31 31 - 6 neighbor lists, perpetual/occasional/extra = 6 0 0 - (1) pair oxdna2/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna2/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna2/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna2/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna2/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (6) pair oxdna2/dh, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 7.652 | 7.834 | 8.016 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.4712768 0.009525411 -1.4617514 -5.8922361e-05 -1000 ekin = 0.00113086229080478 | erot = 0.00431010160406708 | epot = -14.6229549982368 | etot = -14.617514034342 -2000 ekin = 0.00448533224342286 | erot = 0.0171407706505013 | epot = -14.6391401372615 | etot = -14.6175140343675 -3000 ekin = 0.0099503525964896 | erot = 0.0381961780846438 | epot = -14.6656605650904 | etot = -14.6175140344093 -4000 ekin = 0.0173418024861991 | erot = 0.0669935184860479 | epot = -14.7018493554381 | etot = -14.6175140344659 -5000 ekin = 0.0264109356285965 | erot = 0.102878288094482 | epot = -14.7468032582586 | etot = -14.6175140345355 -6000 ekin = 0.0368533113591268 | erot = 0.145045420569809 | epot = -14.7994127665446 | etot = -14.6175140346156 -7000 ekin = 0.0483200640564584 | erot = 0.192565862515413 | epot = -14.8583999612755 | etot = -14.6175140347036 -8000 ekin = 0.0604312317605635 | erot = 0.24441787013137 | epot = -14.9223631366881 | etot = -14.6175140347962 -9000 ekin = 0.072790711967127 | erot = 0.299521949931654 | epot = -14.9898266967887 | etot = -14.6175140348899 -10000 ekin = 0.0850022498874609 | erot = 0.356777997217666 | epot = -15.0592942820866 | etot = -14.6175140349815 - 10000 0.006296463 -1.5144685 0.0085391004 -1.4974292 -0.00010794792 -Loop time of 0.14583 on 4 procs for 10000 steps with 10 atoms - -Performance: 59247.054 tau/day, 68572.979 timesteps/s -97.5% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0034175 | 0.055587 | 0.10059 | 17.9 | 38.12 -Bond | 0.00064635 | 0.002131 | 0.0035357 | 2.5 | 1.46 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.014538 | 0.014932 | 0.015271 | 0.2 | 10.24 -Output | 5.7459e-05 | 5.7697e-05 | 5.7936e-05 | 0.0 | 0.04 -Modify | 0.0012829 | 0.0063873 | 0.011321 | 5.2 | 4.38 -Other | | 0.06674 | | | 45.76 - -Nlocal: 2.5 ave 5 max 0 min -Histogram: 1 0 1 0 0 0 0 0 1 1 -Nghost: 7.5 ave 10 max 5 min -Histogram: 1 0 1 0 0 0 0 0 1 1 -Neighs: 18.5 ave 35 max 0 min -Histogram: 1 0 1 0 0 0 0 0 1 1 - -Total # of neighbors = 74 -Ave neighs/atom = 7.4 -Ave special neighs/atom = 3.6 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/data.duplex2 b/examples/USER/cgdna/examples/oxDNA2/duplex2/data.duplex2 index 6547def910..72872d431a 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex2/data.duplex2 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex2/data.duplex2 @@ -38,7 +38,7 @@ Atoms 15 3 4.860249842674773e-01 3.518234140414733e-01 3.897628551303119e-01 2 1 1 16 4 5.999999999999995e-01 -3.330669073875470e-17 -3.330669073875470e-16 2 1 1 -# Atom-ID, translational, rotational velocity +# Atom-ID, translational velocity, angular momentum Velocities 1 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/in.duplex2 b/examples/USER/cgdna/examples/oxDNA2/duplex2/in.duplex2 index 3d4393e09b..3850dfcedf 100644 --- a/examples/USER/cgdna/examples/oxDNA2/duplex2/in.duplex2 +++ b/examples/USER/cgdna/examples/oxDNA2/duplex2/in.duplex2 @@ -1,7 +1,7 @@ variable number equal 2 variable ofreq equal 1000 variable efreq equal 1000 - +variable T equal 0.1 units lj dimension 3 @@ -30,19 +30,19 @@ bond_coeff * 2.0 0.25 0.7564 # oxDNA pair interactions pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqav ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 -pair_coeff * * oxdna2/dh 0.1 1.0 0.815 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 # NVE ensemble #fix 1 all nve/dot -fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 #fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 timestep 1e-5 @@ -73,6 +73,6 @@ fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${e #dump_modify out sort id #dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" -run 10000 +run 1000000 #write_restart config.${number}.* diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.18Jun19.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.18Jun19.duplex2.g++.1 new file mode 100644 index 0000000000..e4478a8942 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.18Jun19.duplex2.g++.1 @@ -0,0 +1,1173 @@ +LAMMPS (18 Jun 2019) +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + 16 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 13 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000103 secs + read_data CPU = 0.00215 secs + +set atom * mass 3.1575 + 16 settings made for mass + +group all type 1 4 +16 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna2/stk seqav ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqav 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 +pair_coeff * * oxdna2/dh 0.1 1.0 0.815 + +# NVE ensemble +#fix 1 all nve/dot +fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.6274 + ghost atom cutoff = 2.6274 + binsize = 1.3137, bins = 31 31 31 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna2/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.025 | 3.025 | 3.025 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.5358787 0.0096742456 -1.5262045 1.0127369e-05 +1000 ekin = 1.54282272464468 | erot = 1.71757897250772 | epot = -24.4403527731341 | etot = -21.1799510759817 +2000 ekin = 1.86109566690716 | erot = 1.93804145796026 | epot = -24.3759816748265 | etot = -20.5768445499591 +3000 ekin = 2.68769182431188 | erot = 2.14559269500086 | epot = -24.2916556822451 | etot = -19.4583711629324 +4000 ekin = 2.04710303757243 | erot = 1.48774072590987 | epot = -24.190371461807 | etot = -20.6555276983247 +5000 ekin = 1.77654023802719 | erot = 2.53418650522101 | epot = -24.1246365663843 | etot = -19.8139098231361 +6000 ekin = 3.12253137872527 | erot = 2.04028266818831 | epot = -24.0491248750916 | etot = -18.8863108281781 +7000 ekin = 3.22418765752177 | erot = 2.72037570174022 | epot = -23.9458569915548 | etot = -18.0012936322928 +8000 ekin = 2.83204202112963 | erot = 2.67060276413776 | epot = -23.9211291529766 | etot = -18.4184843677092 +9000 ekin = 2.69585642754481 | erot = 2.59559820250212 | epot = -23.8340823338302 | etot = -18.5426277037833 +10000 ekin = 2.66058119525512 | erot = 1.95965933336077 | epot = -23.7132443170725 | etot = -19.0930037884567 +11000 ekin = 2.34346978235591 | erot = 2.0608750207871 | epot = -23.5779637301072 | etot = -19.1736189269642 +12000 ekin = 2.71430148816282 | erot = 2.08352509995717 | epot = -23.4639027443831 | etot = -18.6660761562631 +13000 ekin = 2.61978682102879 | erot = 2.37135270083347 | epot = -23.3602247027812 | etot = -18.3690851809189 +14000 ekin = 3.07648218347461 | erot = 2.513719767243 | epot = -23.2345584968309 | etot = -17.6443565461133 +15000 ekin = 2.98155804409324 | erot = 1.87766202539412 | epot = -23.0833749664029 | etot = -18.2241548969156 +16000 ekin = 2.18215330648447 | erot = 2.12621179836828 | epot = -22.9601160092383 | etot = -18.6517509043856 +17000 ekin = 1.85636180329758 | erot = 2.31208745603367 | epot = -22.8022922969143 | etot = -18.633843037583 +18000 ekin = 2.26768559168017 | erot = 1.2389450409061 | epot = -22.668242963885 | etot = -19.1616123312987 +19000 ekin = 2.41605854545852 | erot = 2.44791952321404 | epot = -22.5387095337131 | etot = -17.6747314650405 +20000 ekin = 2.51175765558337 | erot = 2.15047735899709 | epot = -22.3909493829452 | etot = -17.7287143683647 +21000 ekin = 2.9915110961596 | erot = 2.41132105778464 | epot = -22.5047205397251 | etot = -17.1018883857809 +22000 ekin = 3.06067007914886 | erot = 1.83986675392832 | epot = -22.6049739626141 | etot = -17.7044371295369 +23000 ekin = 2.66061083480474 | erot = 2.22251362834379 | epot = -22.5979829967718 | etot = -17.7148585336233 +24000 ekin = 2.65745533322327 | erot = 2.79344397300952 | epot = -22.5688422615674 | etot = -17.1179429553346 +25000 ekin = 2.30064465907917 | erot = 2.20975367009042 | epot = -22.5633453862602 | etot = -18.0529470570906 +26000 ekin = 1.6282588103248 | erot = 2.51914272742421 | epot = -22.6015006270016 | etot = -18.4540990892526 +27000 ekin = 1.76021840072103 | erot = 3.70719293889859 | epot = -22.6409357152274 | etot = -17.1735243756077 +28000 ekin = 2.28064774169505 | erot = 2.34192414128161 | epot = -22.7124772012735 | etot = -18.0899053182968 +29000 ekin = 2.05883865245349 | erot = 1.85387249117169 | epot = -22.7242388348361 | etot = -18.811527691211 +30000 ekin = 2.41090888362676 | erot = 1.86304539977924 | epot = -22.6876650006964 | etot = -18.4137107172904 +31000 ekin = 2.76955959719985 | erot = 2.74117025737249 | epot = -22.6962463526981 | etot = -17.1855164981257 +32000 ekin = 2.08562644954365 | erot = 2.81609166367558 | epot = -22.7309387973059 | etot = -17.8292206840867 +33000 ekin = 2.08306771838837 | erot = 3.6412168312574 | epot = -22.671701882331 | etot = -16.9474173326852 +34000 ekin = 2.32648544880974 | erot = 3.09480128654123 | epot = -22.5637155764017 | etot = -17.1424288410507 +35000 ekin = 2.32492461599899 | erot = 2.02549181832456 | epot = -22.4811871522455 | etot = -18.1307707179219 +36000 ekin = 1.9160219633488 | erot = 1.97655634076097 | epot = -22.3849871062612 | etot = -18.4924088021514 +37000 ekin = 1.57338784336504 | erot = 2.62872199467344 | epot = -22.3528406869297 | etot = -18.1507308488912 +38000 ekin = 2.21547906806797 | erot = 2.89630123965964 | epot = -22.3056616105138 | etot = -17.1938813027862 +39000 ekin = 2.55049061085212 | erot = 2.46486573403212 | epot = -22.2602280028032 | etot = -17.244871657919 +40000 ekin = 2.25628181110086 | erot = 1.87515483835113 | epot = -22.2878959489406 | etot = -18.1564592994886 +41000 ekin = 2.46478791133629 | erot = 2.50742704532316 | epot = -22.3614598606398 | etot = -17.3892449039804 +42000 ekin = 2.69217693496336 | erot = 2.04021031621289 | epot = -22.3505245167544 | etot = -17.6181372655782 +43000 ekin = 2.40211339309477 | erot = 1.6668978842528 | epot = -22.353509525279 | etot = -18.2844982479314 +44000 ekin = 2.30891568897327 | erot = 2.40213237626172 | epot = -22.3871831090405 | etot = -17.6761350438055 +45000 ekin = 1.83275065976638 | erot = 2.26068140262528 | epot = -22.4994702091406 | etot = -18.406038146749 +46000 ekin = 1.97585087518641 | erot = 3.0186371421683 | epot = -22.4902643909032 | etot = -17.4957763735485 +47000 ekin = 1.30702141485601 | erot = 1.99592830992523 | epot = -22.4679405795691 | etot = -19.1649908547879 +48000 ekin = 2.58893650014613 | erot = 1.90050780837457 | epot = -22.5072015009757 | etot = -18.017757192455 +49000 ekin = 2.30293607053961 | erot = 2.71885537559561 | epot = -22.5026363414396 | etot = -17.4808448953044 +50000 ekin = 2.47053682632632 | erot = 3.4216531112208 | epot = -22.415032340787 | etot = -16.5228424032399 +51000 ekin = 2.70972992123879 | erot = 1.4301791663753 | epot = -22.3056750708571 | etot = -18.165765983243 +52000 ekin = 3.01390456844682 | erot = 1.97787470370191 | epot = -22.2827481318966 | etot = -17.2909688597479 +53000 ekin = 2.43796472406694 | erot = 4.25598325759163 | epot = -22.2611961774508 | etot = -15.5672481957922 +54000 ekin = 2.47286167616923 | erot = 2.3677730007818 | epot = -22.243519577301 | etot = -17.40288490035 +55000 ekin = 2.25994505035907 | erot = 1.91872181759988 | epot = -22.2996523252175 | etot = -18.1209854572585 +56000 ekin = 2.3461223108806 | erot = 2.20461695689782 | epot = -22.370356062429 | etot = -17.8196167946505 +57000 ekin = 2.51587877543148 | erot = 2.87451767129977 | epot = -22.4723343857415 | etot = -17.0819379390103 +58000 ekin = 2.49925674722554 | erot = 2.80569508565646 | epot = -22.5303780310556 | etot = -17.2254261981736 +59000 ekin = 2.75080755995156 | erot = 2.17181245800364 | epot = -22.5861118023788 | etot = -17.6634917844236 +60000 ekin = 3.2849676836621 | erot = 1.98487748777051 | epot = -22.5789662701264 | etot = -17.3091210986938 +61000 ekin = 2.4147550327795 | erot = 1.80972454908232 | epot = -22.5207352876114 | etot = -18.2962557057495 +62000 ekin = 2.82665653061546 | erot = 1.68517769072779 | epot = -22.4078181490349 | etot = -17.8959839276917 +63000 ekin = 3.70002607874218 | erot = 1.92704686824234 | epot = -22.2626867402007 | etot = -16.6356137932161 +64000 ekin = 3.61736288982706 | erot = 3.03600982585025 | epot = -22.2659045523542 | etot = -15.6125318366769 +65000 ekin = 3.40363639902008 | erot = 3.89044870099903 | epot = -22.2274777177663 | etot = -14.9333926177472 +66000 ekin = 2.94418257190202 | erot = 2.45963190668857 | epot = -22.1363667635561 | etot = -16.7325522849655 +67000 ekin = 2.60477940218663 | erot = 2.10479080523513 | epot = -22.038362895265 | etot = -17.3287926878432 +68000 ekin = 2.57158327795866 | erot = 2.46431755410219 | epot = -22.0244560205645 | etot = -16.9885551885036 +69000 ekin = 2.43845102321476 | erot = 2.85996177461682 | epot = -22.0620804569545 | etot = -16.7636676591229 +70000 ekin = 3.08348233524936 | erot = 2.49640850205841 | epot = -22.1433186271748 | etot = -16.563427789867 +71000 ekin = 2.5576093427884 | erot = 2.50957641127969 | epot = -22.2697187660694 | etot = -17.2025330120013 +72000 ekin = 1.7831483145096 | erot = 2.52806261120156 | epot = -22.3815818044114 | etot = -18.0703708787002 +73000 ekin = 1.86053585113659 | erot = 2.3350857968737 | epot = -22.4387359493251 | etot = -18.2431143013148 +74000 ekin = 3.14016175467449 | erot = 2.13186507521504 | epot = -22.447062887188 | etot = -17.1750360572984 +75000 ekin = 2.60368665360454 | erot = 2.18680067560206 | epot = -22.4438479629936 | etot = -17.653360633787 +76000 ekin = 1.9633244939079 | erot = 1.96057322365503 | epot = -22.4704022140376 | etot = -18.5465044964747 +77000 ekin = 2.09841107775422 | erot = 2.1471460143176 | epot = -22.4970899098551 | etot = -18.2515328177832 +78000 ekin = 2.49484391610508 | erot = 2.50538853212234 | epot = -22.4472882748805 | etot = -17.4470558266531 +79000 ekin = 3.10058476014063 | erot = 2.47637061915656 | epot = -22.3558276087081 | etot = -16.7788722294109 +80000 ekin = 2.52610159631253 | erot = 1.89085194000216 | epot = -22.2951000287249 | etot = -17.8781464924102 +81000 ekin = 2.34286765202483 | erot = 2.2376810918426 | epot = -22.2933034850974 | etot = -17.71275474123 +82000 ekin = 1.55517061572748 | erot = 2.02195112736337 | epot = -22.2470532436032 | etot = -18.6699315005123 +83000 ekin = 2.27421747802727 | erot = 3.34135950792192 | epot = -22.2406089881454 | etot = -16.6250320021963 +84000 ekin = 2.91603956429582 | erot = 2.09861057599124 | epot = -22.2305865946953 | etot = -17.2159364544083 +85000 ekin = 3.17172070756641 | erot = 2.91883241347319 | epot = -22.2381339647476 | etot = -16.147580843708 +86000 ekin = 3.48918734688943 | erot = 2.79711547316344 | epot = -22.2890012778608 | etot = -16.0026984578079 +87000 ekin = 3.648834525211 | erot = 2.30637362835037 | epot = -22.2817018896603 | etot = -16.3264937360989 +88000 ekin = 3.16156585935194 | erot = 2.24503314085539 | epot = -22.2225172277202 | etot = -16.8159182275129 +89000 ekin = 3.32092350591891 | erot = 1.79966969251215 | epot = -22.1549711261911 | etot = -17.03437792776 +90000 ekin = 2.41383485147934 | erot = 2.22694238351369 | epot = -21.9352492588881 | etot = -17.294472023895 +91000 ekin = 1.87769980964557 | erot = 2.50898156232204 | epot = -21.766796868726 | etot = -17.3801154967584 +92000 ekin = 2.06420930396832 | erot = 2.23853979300919 | epot = -21.6902828653619 | etot = -17.3875337683844 +93000 ekin = 1.94960374605101 | erot = 3.00245663654886 | epot = -21.6771969695753 | etot = -16.7251365869754 +94000 ekin = 2.07633340602167 | erot = 3.38669471112637 | epot = -21.7794316475531 | etot = -16.3164035304051 +95000 ekin = 2.09307446139111 | erot = 2.0811295310408 | epot = -21.9165143849258 | etot = -17.7423103924939 +96000 ekin = 2.66782345206074 | erot = 1.87453507536254 | epot = -21.9748225431664 | etot = -17.4324640157432 +97000 ekin = 1.93962158410337 | erot = 2.81228342262069 | epot = -22.0301811391172 | etot = -17.2782761323932 +98000 ekin = 1.98651083318125 | erot = 2.05358325550364 | epot = -22.1050988415859 | etot = -18.065004752901 +99000 ekin = 2.50729461715162 | erot = 3.55227490812968 | epot = -22.2148658268239 | etot = -16.1552963015426 +100000 ekin = 1.87954195221303 | erot = 2.38994009743578 | epot = -22.3826768493088 | etot = -18.11319479966 +101000 ekin = 1.66917867676911 | erot = 3.61296864361924 | epot = -22.4122779848186 | etot = -17.1301306644303 +102000 ekin = 1.63707836649616 | erot = 3.33958463197985 | epot = -22.3664797586262 | etot = -17.3898167601502 +103000 ekin = 2.00216132457488 | erot = 2.34409134088738 | epot = -22.338100531932 | etot = -17.9918478664698 +104000 ekin = 2.03704734920245 | erot = 2.74903331701925 | epot = -22.3478074938274 | etot = -17.5617268276057 +105000 ekin = 1.85601249652044 | erot = 2.00020228548217 | epot = -22.2937670136133 | etot = -18.4375522316107 +106000 ekin = 1.70582694215149 | erot = 1.90992656339968 | epot = -22.3252996603125 | etot = -18.7095461547614 +107000 ekin = 2.61183521416777 | erot = 1.56756438600251 | epot = -22.3815585845482 | etot = -18.2021589843779 +108000 ekin = 2.13345133147477 | erot = 2.1967764492834 | epot = -22.2873637709221 | etot = -17.9571359901639 +109000 ekin = 2.23517703897427 | erot = 2.12289589403282 | epot = -22.1519605830327 | etot = -17.7938876500256 +110000 ekin = 1.66340581480182 | erot = 2.52573727214601 | epot = -22.1681066766204 | etot = -17.9789635896725 +111000 ekin = 2.28529122032929 | erot = 2.24044883756493 | epot = -22.1711980210611 | etot = -17.6454579631669 +112000 ekin = 2.60405127944181 | erot = 2.43646974545776 | epot = -22.1582164438795 | etot = -17.11769541898 +113000 ekin = 2.40208651796091 | erot = 3.06270264515793 | epot = -22.1587051510952 | etot = -16.6939159879764 +114000 ekin = 2.34302229470158 | erot = 2.30426477746864 | epot = -22.1439772736805 | etot = -17.4966902015103 +115000 ekin = 1.69616053999229 | erot = 3.11049212247371 | epot = -22.1736739038021 | etot = -17.3670212413361 +116000 ekin = 1.51961045217859 | erot = 2.22203808801726 | epot = -22.2355447345615 | etot = -18.4938961943657 +117000 ekin = 1.69355164638512 | erot = 2.33913072714747 | epot = -22.2671845473364 | etot = -18.2345021738038 +118000 ekin = 2.1960991163694 | erot = 2.33815079858085 | epot = -22.2453229868293 | etot = -17.7110730718791 +119000 ekin = 2.55982892523823 | erot = 2.47378749563683 | epot = -22.2824155531543 | etot = -17.2487991322793 +120000 ekin = 1.76091001620491 | erot = 2.1741296357231 | epot = -22.2369948282136 | etot = -18.3019551762855 +121000 ekin = 2.80671234452976 | erot = 2.30128219469303 | epot = -22.2260257995407 | etot = -17.1180312603179 +122000 ekin = 3.23136903340218 | erot = 3.30036165167127 | epot = -22.2515019863338 | etot = -15.7197713012603 +123000 ekin = 2.8561114897291 | erot = 3.24294818442618 | epot = -22.2018342366988 | etot = -16.1027745625435 +124000 ekin = 2.14842162472016 | erot = 2.7693802805091 | epot = -22.0303368839078 | etot = -17.1125349786785 +125000 ekin = 1.83317468651689 | erot = 1.37271219749613 | epot = -21.8885764971633 | etot = -18.6826896131502 +126000 ekin = 2.45181092117661 | erot = 3.08753876167365 | epot = -21.8912653158441 | etot = -16.3519156329938 +127000 ekin = 2.39800706812202 | erot = 2.35255982488708 | epot = -21.8786845575463 | etot = -17.1281176645372 +128000 ekin = 2.72073389273301 | erot = 1.81206134758344 | epot = -21.8246886433981 | etot = -17.2918934030816 +129000 ekin = 2.76648233159587 | erot = 2.90133130407443 | epot = -21.9103698595755 | etot = -16.2425562239052 +130000 ekin = 3.26919771496399 | erot = 2.56804213542044 | epot = -22.0468205769693 | etot = -16.2095807265849 +131000 ekin = 2.65797021501453 | erot = 2.51912811588696 | epot = -22.1046945041584 | etot = -16.9275961732569 +132000 ekin = 2.60615175826329 | erot = 3.39821871959342 | epot = -22.1393658191679 | etot = -16.1349953413112 +133000 ekin = 2.01702653257964 | erot = 2.88164356754679 | epot = -22.1083395633022 | etot = -17.2096694631758 +134000 ekin = 1.62732528940444 | erot = 1.66916296573806 | epot = -22.0617984863721 | etot = -18.7653102312296 +135000 ekin = 2.44472224525446 | erot = 2.12100291286044 | epot = -22.0290071826116 | etot = -17.4632820244967 +136000 ekin = 2.29361895961086 | erot = 3.04813516280966 | epot = -21.9240579822781 | etot = -16.5823038598575 +137000 ekin = 2.71943103843212 | erot = 2.46250134466529 | epot = -21.759346222065 | etot = -16.5774138389676 +138000 ekin = 3.29026615453928 | erot = 1.74005246857097 | epot = -21.7424803627639 | etot = -16.7121617396537 +139000 ekin = 2.76078280183931 | erot = 1.72093988964439 | epot = -21.8915740702781 | etot = -17.4098513787944 +140000 ekin = 2.72717929836212 | erot = 2.46093572161851 | epot = -21.9730696792527 | etot = -16.784954659272 +141000 ekin = 2.79178566984556 | erot = 2.45152416051809 | epot = -21.9760531770405 | etot = -16.7327433466769 +142000 ekin = 3.51808959230238 | erot = 3.47662361887462 | epot = -21.9144706671159 | etot = -14.9197574559389 +143000 ekin = 2.56674276565954 | erot = 2.02320192154355 | epot = -21.887847774869 | etot = -17.2979030876659 +144000 ekin = 3.71876753045239 | erot = 3.03518010984555 | epot = -21.8693810552709 | etot = -15.115433414973 +145000 ekin = 3.61067898932004 | erot = 2.70461629179152 | epot = -21.7768865247848 | etot = -15.4615912436733 +146000 ekin = 3.85672431702576 | erot = 2.48360222237068 | epot = -21.7383083831155 | etot = -15.3979818437191 +147000 ekin = 3.26264642879795 | erot = 2.07790943830875 | epot = -21.612808589745 | etot = -16.2722527226383 +148000 ekin = 2.49411629896921 | erot = 1.64570933977901 | epot = -21.3601881264357 | etot = -17.2203624876875 +149000 ekin = 2.73353556199719 | erot = 2.27529903215971 | epot = -21.180923940444 | etot = -16.1720893462871 +150000 ekin = 2.6282457385967 | erot = 2.90058901460194 | epot = -21.0864924194498 | etot = -15.5576576662512 +151000 ekin = 2.07954165316093 | erot = 2.1164125590575 | epot = -20.9951076802445 | etot = -16.7991534680261 +152000 ekin = 2.41868973763601 | erot = 2.60413735099777 | epot = -20.8520585412647 | etot = -15.8292314526309 +153000 ekin = 2.12569822788918 | erot = 2.25674944787518 | epot = -20.8874716791535 | etot = -16.5050240033891 +154000 ekin = 2.34486280100484 | erot = 2.61050919353092 | epot = -20.9924730886396 | etot = -16.0371010941038 +155000 ekin = 2.06912274657395 | erot = 3.0299583491991 | epot = -21.0207700832301 | etot = -15.921688987457 +156000 ekin = 2.03235057930374 | erot = 3.18386486882217 | epot = -20.8574059636368 | etot = -15.6411905155109 +157000 ekin = 2.3579061324469 | erot = 1.91132393217369 | epot = -20.8256173876826 | etot = -16.556387323062 +158000 ekin = 2.17332819176356 | erot = 2.47832446500284 | epot = -20.9206749462161 | etot = -16.2690222894497 +159000 ekin = 2.87139796431922 | erot = 2.29125458595932 | epot = -21.0425793637301 | etot = -15.8799268134516 +160000 ekin = 2.19495281512895 | erot = 2.37206762182712 | epot = -21.12868212155 | etot = -16.5616616845939 +161000 ekin = 2.13209841436583 | erot = 2.44149028746738 | epot = -21.2267263358883 | etot = -16.6531376340551 +162000 ekin = 1.75046056470489 | erot = 2.66847316377717 | epot = -21.2792984888785 | etot = -16.8603647603965 +163000 ekin = 2.22203312194875 | erot = 2.03600602857084 | epot = -21.4244626156303 | etot = -17.1664234651107 +164000 ekin = 2.74926161019501 | erot = 1.42936965542836 | epot = -21.5631783920293 | etot = -17.384547126406 +165000 ekin = 2.66465183950737 | erot = 2.28908630196103 | epot = -21.572272285795 | etot = -16.6185341443266 +166000 ekin = 3.29267065001881 | erot = 2.38564084157004 | epot = -21.5039232020267 | etot = -15.8256117104378 +167000 ekin = 3.03664818915841 | erot = 2.03669674074452 | epot = -21.5747204885882 | etot = -16.5013755586853 +168000 ekin = 3.16556842965113 | erot = 1.85206282714724 | epot = -21.6223493129218 | etot = -16.6047180561234 +169000 ekin = 2.24511985727904 | erot = 2.66889068764969 | epot = -21.5368970033532 | etot = -16.6228864584245 +170000 ekin = 2.43734116474603 | erot = 2.49716986363814 | epot = -21.3912465276853 | etot = -16.4567354993011 +171000 ekin = 1.90620260936893 | erot = 2.39687883544744 | epot = -21.3008997539566 | etot = -16.9978183091402 +172000 ekin = 2.87444998880216 | erot = 3.21713663160875 | epot = -21.2616188758685 | etot = -15.1700322554576 +173000 ekin = 2.74942738368889 | erot = 2.14120450530294 | epot = -21.2850360200821 | etot = -16.3944041310903 +174000 ekin = 2.4529377396394 | erot = 2.23261644076142 | epot = -21.3299047479428 | etot = -16.644350567542 +175000 ekin = 2.84864650053625 | erot = 2.37733794803682 | epot = -21.2943230039461 | etot = -16.068338555373 +176000 ekin = 2.13647755199109 | erot = 1.89602819204849 | epot = -21.3605335602015 | etot = -17.3280278161619 +177000 ekin = 2.57740970525463 | erot = 2.74252419383388 | epot = -21.3306809364134 | etot = -16.0107470373249 +178000 ekin = 1.83680522170069 | erot = 2.5856914127028 | epot = -21.2632846497336 | etot = -16.8407880153301 +179000 ekin = 2.51484018139121 | erot = 2.38459479892641 | epot = -21.325303559771 | etot = -16.4258685794534 +180000 ekin = 1.88523508330591 | erot = 2.46381998482447 | epot = -21.4811020579528 | etot = -17.1320469898224 +181000 ekin = 1.75689043588625 | erot = 3.04324017089631 | epot = -21.474228259015 | etot = -16.6740976522324 +182000 ekin = 1.56534231241504 | erot = 2.04864866727399 | epot = -21.4129540971941 | etot = -17.798963117505 +183000 ekin = 2.00287899563344 | erot = 2.82515065812734 | epot = -21.49258719815 | etot = -16.6645575443892 +184000 ekin = 2.68544625765532 | erot = 2.43626281495748 | epot = -21.6103862218356 | etot = -16.4886771492228 +185000 ekin = 2.99891111533195 | erot = 3.19602779235331 | epot = -21.6822175762628 | etot = -15.4872786685775 +186000 ekin = 3.18195376963592 | erot = 2.43765957688182 | epot = -21.7117512273523 | etot = -16.0921378808346 +187000 ekin = 2.64722090162018 | erot = 3.43145857630564 | epot = -21.6694156065006 | etot = -15.5907361285748 +188000 ekin = 2.8593721905413 | erot = 3.05764002667605 | epot = -21.6129263142805 | etot = -15.6959140970631 +189000 ekin = 2.64258352431382 | erot = 1.81957536948003 | epot = -21.5503774009301 | etot = -17.0882185071363 +190000 ekin = 2.2190608435254 | erot = 1.84740673329965 | epot = -21.5105703637082 | etot = -17.4441027868831 +191000 ekin = 2.27442549063464 | erot = 2.06581774328105 | epot = -21.4485511972947 | etot = -17.108307963379 +192000 ekin = 2.27419285809427 | erot = 3.10822480468651 | epot = -21.4844439428341 | etot = -16.1020262800533 +193000 ekin = 1.95256612457884 | erot = 1.88944690058107 | epot = -21.4719648319093 | etot = -17.6299518067494 +194000 ekin = 2.46290863552507 | erot = 2.02714246570739 | epot = -21.3483686370757 | etot = -16.8583175358433 +195000 ekin = 3.12615833704228 | erot = 2.09882827884293 | epot = -21.2854694780647 | etot = -16.0604828621794 +196000 ekin = 2.70126861243405 | erot = 2.51307250710585 | epot = -21.2052184052664 | etot = -15.9908772857265 +197000 ekin = 2.55113347479427 | erot = 2.07490331769114 | epot = -21.0379488001649 | etot = -16.4119120076795 +198000 ekin = 2.7091171175815 | erot = 1.79542986755821 | epot = -21.0311079948236 | etot = -16.5265610096839 +199000 ekin = 2.57086088527333 | erot = 2.33194065149168 | epot = -21.0448935828999 | etot = -16.1420920461349 +200000 ekin = 2.89149033048946 | erot = 1.42165157230865 | epot = -21.03770919399 | etot = -16.7245672911919 +201000 ekin = 2.68304721320748 | erot = 1.55647352804279 | epot = -21.0368254418007 | etot = -16.7973047005504 +202000 ekin = 2.2656487707054 | erot = 2.24246330836477 | epot = -20.9783437689148 | etot = -16.4702316898446 +203000 ekin = 2.11263799464235 | erot = 2.0311722239375 | epot = -20.9045528293636 | etot = -16.7607426107837 +204000 ekin = 2.10289033168206 | erot = 1.89431766090034 | epot = -20.917707897003 | etot = -16.9204999044206 +205000 ekin = 1.32594040742044 | erot = 2.12787440210413 | epot = -20.9650467335179 | etot = -17.5112319239933 +206000 ekin = 1.37942510627947 | erot = 2.255876437166 | epot = -20.9344799697865 | etot = -17.299178426341 +207000 ekin = 1.89707208497052 | erot = 1.80792832329628 | epot = -21.0372131039119 | etot = -17.3322126956451 +208000 ekin = 1.82394216235567 | erot = 3.24636401083921 | epot = -21.2905133091558 | etot = -16.2202071359609 +209000 ekin = 2.80235035495642 | erot = 2.34817422826193 | epot = -21.4119988544966 | etot = -16.2614742712782 +210000 ekin = 3.17268831077415 | erot = 3.11920168004874 | epot = -21.4880486169942 | etot = -15.1961586261713 +211000 ekin = 2.46911290485391 | erot = 2.09583435351186 | epot = -21.6131156278285 | etot = -17.0481683694628 +212000 ekin = 2.36983963899524 | erot = 1.93490727968814 | epot = -21.6916906588951 | etot = -17.3869437402117 +213000 ekin = 1.90089387455099 | erot = 2.5187405361218 | epot = -21.7688631446424 | etot = -17.3492287339696 +214000 ekin = 1.97453946438608 | erot = 2.49804990679736 | epot = -21.7968032544022 | etot = -17.3242138832188 +215000 ekin = 1.97170537707849 | erot = 3.1720109210939 | epot = -21.7980499435109 | etot = -16.6543336453385 +216000 ekin = 1.89064429395263 | erot = 1.88113651267029 | epot = -21.7625464985643 | etot = -17.9907656919414 +217000 ekin = 2.0626433286583 | erot = 1.95286476791462 | epot = -21.8181895344454 | etot = -17.8026814378725 +218000 ekin = 2.31967181974704 | erot = 1.6896622434335 | epot = -21.7699992955268 | etot = -17.7606652323462 +219000 ekin = 2.46739391618502 | erot = 2.20775453602831 | epot = -21.776978875084 | etot = -17.1018304228706 +220000 ekin = 1.73785505731585 | erot = 3.0372433480804 | epot = -21.7321393101048 | etot = -16.9570409047086 +221000 ekin = 1.778697043089 | erot = 2.7846909329313 | epot = -21.7425830987872 | etot = -17.1791951227669 +222000 ekin = 2.62634865011186 | erot = 2.86077326472522 | epot = -21.7007933593054 | etot = -16.2136714444683 +223000 ekin = 3.04431297723215 | erot = 1.94008328047868 | epot = -21.7188465939138 | etot = -16.734450336203 +224000 ekin = 2.71939424183677 | erot = 2.42480251627533 | epot = -21.6866518782312 | etot = -16.5424551201191 +225000 ekin = 2.02593449761365 | erot = 3.37613250979673 | epot = -21.6919775986917 | etot = -16.2899105912813 +226000 ekin = 2.36496088602628 | erot = 2.39060577783945 | epot = -21.7612411053054 | etot = -17.0056744414397 +227000 ekin = 2.73527371921374 | erot = 2.63040468048003 | epot = -21.8235720454426 | etot = -16.4578936457488 +228000 ekin = 2.09009153610323 | erot = 2.26861924367323 | epot = -21.8859446312141 | etot = -17.5272338514377 +229000 ekin = 1.80131280326501 | erot = 1.7963110804324 | epot = -21.9677974652423 | etot = -18.3701735815449 +230000 ekin = 2.77436270232913 | erot = 2.22792046726092 | epot = -21.9902739646399 | etot = -16.9879907950498 +231000 ekin = 3.15789416871844 | erot = 2.77494856675301 | epot = -21.9771750398138 | etot = -16.0443323043424 +232000 ekin = 1.86920525086143 | erot = 1.70617009970185 | epot = -22.0127465263534 | etot = -18.4373711757901 +233000 ekin = 1.75915660001321 | erot = 1.56505378532405 | epot = -21.9936912811375 | etot = -18.6694808958002 +234000 ekin = 2.33631680564953 | erot = 2.05523369254154 | epot = -21.9151391633044 | etot = -17.5235886651133 +235000 ekin = 1.95729755108493 | erot = 2.52297007842176 | epot = -21.8622583087295 | etot = -17.3819906792228 +236000 ekin = 2.26174488772854 | erot = 1.90926942275389 | epot = -21.8776848863915 | etot = -17.7066705759091 +237000 ekin = 2.48859859508474 | erot = 2.6489237604941 | epot = -21.9479801146397 | etot = -16.8104577590608 +238000 ekin = 2.21074117955686 | erot = 2.74245988956904 | epot = -22.0027094279364 | etot = -17.0495083588105 +239000 ekin = 2.72897236706913 | erot = 2.49153579775713 | epot = -22.0211522435864 | etot = -16.8006440787602 +240000 ekin = 3.10410575629688 | erot = 2.19185039149975 | epot = -21.9285399490843 | etot = -16.6325838012877 +241000 ekin = 3.04659381738443 | erot = 2.65407823399251 | epot = -21.8553999209703 | etot = -16.1547278695933 +242000 ekin = 2.22634814860329 | erot = 2.33710119371497 | epot = -21.778295180705 | etot = -17.2148458383868 +243000 ekin = 1.53739989500925 | erot = 2.804422651144 | epot = -21.7210994015014 | etot = -17.3792768553481 +244000 ekin = 1.91594160283678 | erot = 2.43897673315061 | epot = -21.6239948430905 | etot = -17.2690765071031 +245000 ekin = 1.9573212108497 | erot = 2.60792757585164 | epot = -21.4969890421964 | etot = -16.931740255495 +246000 ekin = 2.07155268659352 | erot = 2.40712847472271 | epot = -21.4555802858827 | etot = -16.9768991245664 +247000 ekin = 1.55687592357629 | erot = 2.27937051296287 | epot = -21.415801560854 | etot = -17.5795551243148 +248000 ekin = 1.83815644169539 | erot = 2.56757546633135 | epot = -21.4396063392852 | etot = -17.0338744312585 +249000 ekin = 1.79880701831597 | erot = 2.0439839568354 | epot = -21.5116552123395 | etot = -17.6688642371882 +250000 ekin = 1.6819474109243 | erot = 3.39458382990459 | epot = -21.5432862054069 | etot = -16.466754964578 +251000 ekin = 2.13148829031636 | erot = 3.25959517865089 | epot = -21.5335137503413 | etot = -16.142430281374 +252000 ekin = 2.05395839402013 | erot = 2.53819950912971 | epot = -21.5603119938518 | etot = -16.9681540907019 +253000 ekin = 1.65837982841157 | erot = 3.21084156386521 | epot = -21.5856483774528 | etot = -16.716426985176 +254000 ekin = 2.32607189562296 | erot = 3.10904441141191 | epot = -21.5835562113995 | etot = -16.1484399043647 +255000 ekin = 2.50516183463011 | erot = 2.76806754476897 | epot = -21.5622650070292 | etot = -16.2890356276301 +256000 ekin = 1.97348594928106 | erot = 2.62554900973971 | epot = -21.5549569513865 | etot = -16.9559219923657 +257000 ekin = 2.23010268129159 | erot = 3.26394503338319 | epot = -21.5756937773404 | etot = -16.0816460626656 +258000 ekin = 2.0447966409083 | erot = 1.84671550533958 | epot = -21.6926265414806 | etot = -17.8011143952327 +259000 ekin = 2.87403716266236 | erot = 2.7890686554313 | epot = -21.799948240906 | etot = -16.1368424228124 +260000 ekin = 2.90780294403218 | erot = 2.19263097772001 | epot = -21.8560884935551 | etot = -16.7556545718029 +261000 ekin = 2.76828016335186 | erot = 2.34066383431491 | epot = -21.904753347489 | etot = -16.7958093498223 +262000 ekin = 3.52268021990509 | erot = 1.77075610541266 | epot = -21.923252751046 | etot = -16.6298164257282 +263000 ekin = 3.08420493567484 | erot = 2.42539400967894 | epot = -21.8573813915989 | etot = -16.3477824462451 +264000 ekin = 2.24745015945595 | erot = 2.03541588430139 | epot = -21.8692313889178 | etot = -17.5863653451605 +265000 ekin = 1.92522220276231 | erot = 2.5003676829468 | epot = -21.7418152763709 | etot = -17.3162253906618 +266000 ekin = 2.39641107663208 | erot = 3.25288398956727 | epot = -21.6961161037834 | etot = -16.046821037584 +267000 ekin = 1.71111784450077 | erot = 2.23671058890166 | epot = -21.6618183077995 | etot = -17.7139898743971 +268000 ekin = 2.10089423119538 | erot = 3.22434301936133 | epot = -21.6199098144813 | etot = -16.2946725639246 +269000 ekin = 1.9625053447265 | erot = 2.78709438989466 | epot = -21.512378343547 | etot = -16.7627786089258 +270000 ekin = 2.11347862898579 | erot = 2.66955708081142 | epot = -21.4131997021519 | etot = -16.6301639923547 +271000 ekin = 2.18755627878071 | erot = 3.10635949745237 | epot = -21.231195119641 | etot = -15.9372793434079 +272000 ekin = 2.53142755489725 | erot = 2.28018838604503 | epot = -21.0716416692008 | etot = -16.2600257282585 +273000 ekin = 1.9364743445402 | erot = 1.99261296885892 | epot = -21.007557675667 | etot = -17.0784703622679 +274000 ekin = 1.91013630831847 | erot = 2.2120127665723 | epot = -21.0477834541013 | etot = -16.9256343792105 +275000 ekin = 1.79273258693701 | erot = 3.10050032804429 | epot = -21.0858519409205 | etot = -16.1926190259392 +276000 ekin = 3.35719138398128 | erot = 2.41111345420191 | epot = -21.0304226706007 | etot = -15.2621178324176 +277000 ekin = 2.41774397151369 | erot = 1.50719443697989 | epot = -20.9759671563228 | etot = -17.0510287478292 +278000 ekin = 2.53951758510302 | erot = 2.14756601555722 | epot = -20.9653070148297 | etot = -16.2782234141694 +279000 ekin = 1.90856122527452 | erot = 2.38982437581387 | epot = -20.9745429336076 | etot = -16.6761573325192 +280000 ekin = 2.37131544290542 | erot = 3.59489996493466 | epot = -20.85613421052 | etot = -14.8899188026799 +281000 ekin = 1.76889591811704 | erot = 1.7951894912658 | epot = -20.9289254822807 | etot = -17.3648400728979 +282000 ekin = 2.27070827347114 | erot = 3.05009551199377 | epot = -20.8916515658568 | etot = -15.5708477803919 +283000 ekin = 2.18685960365006 | erot = 2.20812220616949 | epot = -20.8474969045899 | etot = -16.4525150947704 +284000 ekin = 1.91940159973892 | erot = 2.20890146173499 | epot = -20.8751887573221 | etot = -16.7468856958482 +285000 ekin = 3.15509933694634 | erot = 1.80738796351619 | epot = -21.0554892608396 | etot = -16.0930019603771 +286000 ekin = 3.87415003559708 | erot = 1.83530883692693 | epot = -21.2366462656484 | etot = -15.5271873931244 +287000 ekin = 3.65191681280166 | erot = 2.913547855761 | epot = -21.3085830740657 | etot = -14.7431184055031 +288000 ekin = 3.25566521528532 | erot = 1.61409275051713 | epot = -21.3016538192157 | etot = -16.4318958534132 +289000 ekin = 2.57277357969492 | erot = 2.7865509468974 | epot = -21.2753452951968 | etot = -15.9160207686044 +290000 ekin = 2.70842209282674 | erot = 2.41918512811132 | epot = -21.2877903800065 | etot = -16.1601831590685 +291000 ekin = 2.06014704473036 | erot = 2.36104758138505 | epot = -21.2845199368975 | etot = -16.8633253107821 +292000 ekin = 2.28556270655109 | erot = 2.04929815389926 | epot = -21.3435089189608 | etot = -17.0086480585104 +293000 ekin = 2.24999256733429 | erot = 2.35234276421049 | epot = -21.4532864362272 | etot = -16.8509511046824 +294000 ekin = 2.93128079968628 | erot = 2.88901294012339 | epot = -21.5344832077337 | etot = -15.7141894679241 +295000 ekin = 2.66786158124138 | erot = 2.29144551421467 | epot = -21.6972562684637 | etot = -16.7379491730076 +296000 ekin = 2.20703931624838 | erot = 2.91798090137806 | epot = -21.7499994740518 | etot = -16.6249792564254 +297000 ekin = 2.17711857895463 | erot = 3.3139407196584 | epot = -21.7438418246471 | etot = -16.2527825260341 +298000 ekin = 2.91263821701566 | erot = 2.35687557807243 | epot = -21.7003108484957 | etot = -16.4307970534076 +299000 ekin = 3.16765240032233 | erot = 2.23927360570976 | epot = -21.8111744518828 | etot = -16.4042484458507 +300000 ekin = 3.29571242152463 | erot = 1.38932168050636 | epot = -21.8854995787115 | etot = -17.2004654766805 +301000 ekin = 2.38336849338668 | erot = 3.30873138065989 | epot = -21.9040100279112 | etot = -16.2119101538647 +302000 ekin = 2.92546415072637 | erot = 3.247691767578 | epot = -21.8700812142841 | etot = -15.6969252959798 +303000 ekin = 2.4103373416559 | erot = 2.62018947425678 | epot = -21.8591741279587 | etot = -16.828647312046 +304000 ekin = 2.22974120288231 | erot = 2.69525972032883 | epot = -21.7977946057185 | etot = -16.8727936825074 +305000 ekin = 2.37900884029014 | erot = 2.39016080950149 | epot = -21.7722637572341 | etot = -17.0030941074424 +306000 ekin = 1.9446171443063 | erot = 2.89927908625624 | epot = -21.772518921465 | etot = -16.9286226909024 +307000 ekin = 2.51296678773709 | erot = 2.07871985749639 | epot = -21.7145354205816 | etot = -17.1228487753482 +308000 ekin = 2.81300442192371 | erot = 2.63068774502107 | epot = -21.7059595575782 | etot = -16.2622673906334 +309000 ekin = 2.33295752921531 | erot = 2.12114847477695 | epot = -21.6789859227475 | etot = -17.2248799187552 +310000 ekin = 2.52283407385729 | erot = 3.21577684610766 | epot = -21.6977338722704 | etot = -15.9591229523054 +311000 ekin = 2.34905401714491 | erot = 3.03961744974846 | epot = -21.7112095513776 | etot = -16.3225380844842 +312000 ekin = 1.82668239636477 | erot = 3.25882975871633 | epot = -21.5839087054203 | etot = -16.4983965503392 +313000 ekin = 1.63596397844578 | erot = 2.08106491982899 | epot = -21.6088054377576 | etot = -17.8917765394829 +314000 ekin = 2.27268061655198 | erot = 2.56861774872119 | epot = -21.622333325343 | etot = -16.7810349600698 +315000 ekin = 2.53123691731374 | erot = 2.1324731770604 | epot = -21.7018350864597 | etot = -17.0381249920856 +316000 ekin = 1.99511026234591 | erot = 1.80085053236165 | epot = -21.7165753862862 | etot = -17.9206145915787 +317000 ekin = 2.11342130166581 | erot = 2.00931752224566 | epot = -21.7049091699378 | etot = -17.5821703460263 +318000 ekin = 2.29657040201996 | erot = 1.9218952520588 | epot = -21.6732020643863 | etot = -17.4547364103076 +319000 ekin = 1.98100978177984 | erot = 1.68241530251755 | epot = -21.5700337503682 | etot = -17.9066086660708 +320000 ekin = 2.46277902525288 | erot = 3.0707129249839 | epot = -21.5118277867106 | etot = -15.9783358364738 +321000 ekin = 1.8533722862421 | erot = 2.67441728470359 | epot = -21.5413634192757 | etot = -17.01357384833 +322000 ekin = 1.94543884879318 | erot = 3.3613066315754 | epot = -21.4649757180038 | etot = -16.1582302376352 +323000 ekin = 1.92582236335168 | erot = 2.08582462630249 | epot = -21.5020070864549 | etot = -17.4903600968007 +324000 ekin = 2.21385975174577 | erot = 2.45972054558752 | epot = -21.6040339423077 | etot = -16.9304536449744 +325000 ekin = 2.71973574551436 | erot = 2.37172075216282 | epot = -21.7154750081878 | etot = -16.6240185105106 +326000 ekin = 1.88834012476607 | erot = 1.92160793718507 | epot = -21.7697066104337 | etot = -17.9597585484825 +327000 ekin = 3.03100650626309 | erot = 1.66914039489952 | epot = -21.8474776692767 | etot = -17.1473307681141 +328000 ekin = 2.74123304387623 | erot = 1.9170666048058 | epot = -21.8856206551572 | etot = -17.2273210064752 +329000 ekin = 2.94158338898171 | erot = 3.13997083102765 | epot = -21.9406516192959 | etot = -15.8590973992865 +330000 ekin = 2.91669398329971 | erot = 2.01301123001111 | epot = -21.9369752911326 | etot = -17.0072700778218 +331000 ekin = 2.28417665381006 | erot = 2.04960167200569 | epot = -21.927160006304 | etot = -17.5933816804883 +332000 ekin = 2.4148148688836 | erot = 3.18178691603942 | epot = -21.9797962539673 | etot = -16.3831944690443 +333000 ekin = 2.45630818257634 | erot = 2.70954264697347 | epot = -22.0834375892948 | etot = -16.917586759745 +334000 ekin = 2.37347521855933 | erot = 2.99534828037212 | epot = -22.119902754337 | etot = -16.7510792554055 +335000 ekin = 2.11274250313861 | erot = 3.56585847378427 | epot = -22.1620352555629 | etot = -16.48343427864 +336000 ekin = 2.63429420241716 | erot = 2.12841745309053 | epot = -22.1384285356293 | etot = -17.3757168801216 +337000 ekin = 2.74014146566976 | erot = 2.73588205536329 | epot = -22.1194416289215 | etot = -16.6434181078884 +338000 ekin = 1.84480508690214 | erot = 2.23455733552335 | epot = -22.1965093971539 | etot = -18.1171469747284 +339000 ekin = 1.56183988387053 | erot = 2.489100411134 | epot = -22.2396203002948 | etot = -18.1886800052903 +340000 ekin = 1.46409027371678 | erot = 4.0512372950447 | epot = -22.1584645354502 | etot = -16.6431369666887 +341000 ekin = 1.68589245970878 | erot = 2.79353148184118 | epot = -22.1393063295445 | etot = -17.6598823879945 +342000 ekin = 1.9632055547669 | erot = 2.74455536956775 | epot = -22.2008946996018 | etot = -17.4931337752671 +343000 ekin = 2.66782090058793 | erot = 3.18156117072004 | epot = -22.2922370675599 | etot = -16.4428549962519 +344000 ekin = 1.78878469299216 | erot = 2.18063379585249 | epot = -22.3229742728833 | etot = -18.3535557840387 +345000 ekin = 1.540972096623 | erot = 1.85836807653953 | epot = -22.3669594635967 | etot = -18.9676192904341 +346000 ekin = 1.69306131915114 | erot = 1.80797582028411 | epot = -22.3312791976866 | etot = -18.8302420582514 +347000 ekin = 1.37617258934979 | erot = 2.61616357123582 | epot = -22.3534264320593 | etot = -18.3610902714737 +348000 ekin = 2.13829045790164 | erot = 2.85908731375532 | epot = -22.3464198630052 | etot = -17.3490420913483 +349000 ekin = 1.82945196641201 | erot = 1.97678849263654 | epot = -22.3619223728943 | etot = -18.5556819138458 +350000 ekin = 1.78944470920989 | erot = 2.50950790539659 | epot = -22.3467767277336 | etot = -18.0478241131271 +351000 ekin = 1.68749587286921 | erot = 2.81742906170281 | epot = -22.4171372510498 | etot = -17.9122123164778 +352000 ekin = 2.77021178817643 | erot = 2.15256178979697 | epot = -22.5877268787862 | etot = -17.6649533008128 +353000 ekin = 3.5651579503159 | erot = 1.46627940614144 | epot = -22.6396840781933 | etot = -17.608246721736 +354000 ekin = 3.44763260550689 | erot = 2.25092776011915 | epot = -22.5553143373262 | etot = -16.8567539717001 +355000 ekin = 2.03402845200418 | erot = 2.90906782343746 | epot = -22.5137132330461 | etot = -17.5706169576044 +356000 ekin = 2.10644486273696 | erot = 3.31938387624324 | epot = -22.5442634045104 | etot = -17.1184346655302 +357000 ekin = 2.76535001946383 | erot = 2.50873330135166 | epot = -22.52215971412 | etot = -17.2480763933045 +358000 ekin = 2.53751054023787 | erot = 2.26477084741189 | epot = -22.5103746530379 | etot = -17.7080932653881 +359000 ekin = 3.23570364771486 | erot = 2.52813698122051 | epot = -22.6019986378314 | etot = -16.838158008896 +360000 ekin = 2.59175576606819 | erot = 1.97223576668381 | epot = -22.6470028729806 | etot = -18.0830113402286 +361000 ekin = 2.61182361704566 | erot = 2.50385714239847 | epot = -22.6927829246934 | etot = -17.5771021652493 +362000 ekin = 2.38475515872101 | erot = 3.84233912950958 | epot = -22.6454854809905 | etot = -16.4183911927599 +363000 ekin = 2.88487115582968 | erot = 1.98709532428838 | epot = -22.5316518293815 | etot = -17.6596853492635 +364000 ekin = 2.24456282663807 | erot = 1.87857741688963 | epot = -22.4065988337859 | etot = -18.2834585902582 +365000 ekin = 2.04295690198209 | erot = 2.81008642631349 | epot = -22.2314366274422 | etot = -17.3783932991466 +366000 ekin = 2.266544192376 | erot = 1.95642386899595 | epot = -22.1933765521819 | etot = -17.97040849081 +367000 ekin = 2.81580114465084 | erot = 2.51878026336671 | epot = -22.2503978612043 | etot = -16.9158164531867 +368000 ekin = 2.81616947616975 | erot = 2.18673959088794 | epot = -22.3700662776457 | etot = -17.367157210588 +369000 ekin = 2.31685128708704 | erot = 2.8485166214536 | epot = -22.4347113127671 | etot = -17.2693434042264 +370000 ekin = 2.66633369096824 | erot = 2.10373843245294 | epot = -22.5097473869516 | etot = -17.7396752635304 +371000 ekin = 2.19554700980946 | erot = 3.61136788339347 | epot = -22.5751109079912 | etot = -16.7681960147883 +372000 ekin = 1.77355024694411 | erot = 3.42422008956619 | epot = -22.6682235461143 | etot = -17.470453209604 +373000 ekin = 2.14882393689494 | erot = 2.79102164241389 | epot = -22.7183823639386 | etot = -17.7785367846297 +374000 ekin = 2.69471790401649 | erot = 3.57888941010137 | epot = -22.8644350080836 | etot = -16.5908276939657 +375000 ekin = 2.40588229328688 | erot = 2.98559431132055 | epot = -22.9231560989464 | etot = -17.5316794943389 +376000 ekin = 3.36525975858234 | erot = 3.24749522030667 | epot = -22.9448546765658 | etot = -16.3320996976767 +377000 ekin = 3.1898535090454 | erot = 2.65440981370779 | epot = -22.8890189773608 | etot = -17.0447556546076 +378000 ekin = 1.54661929765086 | erot = 2.66304115784623 | epot = -22.8894135140088 | etot = -18.6797530585117 +379000 ekin = 1.93848939303329 | erot = 2.54534330055222 | epot = -22.9081180555037 | etot = -18.4242853619182 +380000 ekin = 2.66258042260528 | erot = 2.88895789126712 | epot = -22.9376621442708 | etot = -17.3861238303984 +381000 ekin = 2.95374671041029 | erot = 2.1769850563328 | epot = -22.9816080577256 | etot = -17.8508762909825 +382000 ekin = 2.58850292280408 | erot = 2.01885613358327 | epot = -22.9279053853416 | etot = -18.3205463289542 +383000 ekin = 2.01542491830335 | erot = 2.50444856286716 | epot = -22.9509700194999 | etot = -18.4310965383294 +384000 ekin = 2.10088918623931 | erot = 2.19861971638621 | epot = -22.9637245689725 | etot = -18.664215666347 +385000 ekin = 1.91381637067085 | erot = 1.63023926713733 | epot = -22.9798616984434 | etot = -19.4358060606352 +386000 ekin = 1.55997375471681 | erot = 1.35864886272388 | epot = -23.026401230456 | etot = -20.1077786130153 +387000 ekin = 2.21265030198491 | erot = 1.7501227932087 | epot = -23.0266356759123 | etot = -19.0638625807187 +388000 ekin = 1.98732621523102 | erot = 1.96003045102707 | epot = -22.9343684877508 | etot = -18.9870118214927 +389000 ekin = 2.5418388293764 | erot = 2.33933777400626 | epot = -22.9288764120935 | etot = -18.0476998087109 +390000 ekin = 2.07840415144685 | erot = 1.88714080084969 | epot = -22.8368099519711 | etot = -18.8712649996745 +391000 ekin = 1.85201287716429 | erot = 2.41309749069991 | epot = -22.8035614550317 | etot = -18.5384510871675 +392000 ekin = 2.19897450334475 | erot = 2.90002030847564 | epot = -22.8026053664846 | etot = -17.7036105546642 +393000 ekin = 2.15250422129825 | erot = 3.1954140871906 | epot = -22.8935871868038 | etot = -17.5456688783149 +394000 ekin = 1.99220043003136 | erot = 2.14720550675182 | epot = -22.8839525821639 | etot = -18.7445466453807 +395000 ekin = 2.03384825587122 | erot = 2.5026704188622 | epot = -22.9355340107645 | etot = -18.3990153360311 +396000 ekin = 2.14388612805494 | erot = 1.95887569078926 | epot = -23.0314147787906 | etot = -18.9286529599464 +397000 ekin = 2.39817268086959 | erot = 1.65198489715495 | epot = -23.1381610188687 | etot = -19.0880034408442 +398000 ekin = 3.5848529329223 | erot = 2.5137795193631 | epot = -23.2493671328086 | etot = -17.1507346805232 +399000 ekin = 2.65690410152896 | erot = 1.78815540583896 | epot = -23.3551071826471 | etot = -18.9100476752792 +400000 ekin = 2.5116972230557 | erot = 2.10904464709597 | epot = -23.4242760069967 | etot = -18.803534136845 +401000 ekin = 2.05111703519218 | erot = 2.15375363886755 | epot = -23.4796569613041 | etot = -19.2747862872443 +402000 ekin = 2.43372934314587 | erot = 2.11260100954187 | epot = -23.4682554876931 | etot = -18.9219251350053 +403000 ekin = 2.53598880596584 | erot = 2.81278076880176 | epot = -23.5378775828587 | etot = -18.1891080080911 +404000 ekin = 2.18194702425602 | erot = 2.63711249102604 | epot = -23.6244518702206 | etot = -18.8053923549385 +405000 ekin = 2.45121967393562 | erot = 2.40500763090291 | epot = -23.6357713162683 | etot = -18.7795440114298 +406000 ekin = 2.21958671378093 | erot = 2.24922226746756 | epot = -23.6553601287 | etot = -19.1865511474515 +407000 ekin = 1.98564574231222 | erot = 2.77863717556005 | epot = -23.5607032705187 | etot = -18.7964203526464 +408000 ekin = 2.57646591315375 | erot = 2.58095218000659 | epot = -23.4398366413677 | etot = -18.2824185482073 +409000 ekin = 2.36945583486912 | erot = 2.25935935813466 | epot = -23.3294611001761 | etot = -18.7006459071724 +410000 ekin = 2.02254604345491 | erot = 1.96483214055515 | epot = -23.3122760741247 | etot = -19.3248978901146 +411000 ekin = 1.87895167522371 | erot = 2.65152784802951 | epot = -23.2919254735047 | etot = -18.7614459502515 +412000 ekin = 1.99369299492691 | erot = 2.68971636909523 | epot = -23.2559513781021 | etot = -18.57254201408 +413000 ekin = 2.38900558877156 | erot = 2.64564764432049 | epot = -23.2013938450539 | etot = -18.1667406119618 +414000 ekin = 2.42764300748033 | erot = 1.75174590229272 | epot = -23.1266922276306 | etot = -18.9473033178576 +415000 ekin = 2.76414124953308 | erot = 2.44215852210494 | epot = -23.1817305186064 | etot = -17.9754307469683 +416000 ekin = 2.08280868301927 | erot = 2.76578542751831 | epot = -23.1905832299196 | etot = -18.341989119382 +417000 ekin = 1.99968890800012 | erot = 1.95787693284286 | epot = -23.194417716001 | etot = -19.236851875158 +418000 ekin = 2.38298881868294 | erot = 2.55898711987873 | epot = -23.1586352965619 | etot = -18.2166593580002 +419000 ekin = 2.9839633883085 | erot = 2.57065203496089 | epot = -23.0544780894577 | etot = -17.4998626661883 +420000 ekin = 2.60178854557762 | erot = 2.46052060802045 | epot = -22.9622762729971 | etot = -17.899967119399 +421000 ekin = 2.51720276737396 | erot = 1.77804167911051 | epot = -22.9515897224038 | etot = -18.6563452759193 +422000 ekin = 2.7320348139792 | erot = 1.67298118116889 | epot = -22.9404137463627 | etot = -18.5353977512146 +423000 ekin = 2.13282380031375 | erot = 2.54987675813572 | epot = -22.8157706530705 | etot = -18.133070094621 +424000 ekin = 1.90610672595356 | erot = 2.31894231724673 | epot = -22.7787002443962 | etot = -18.553651201196 +425000 ekin = 2.37366400687573 | erot = 1.95578603620107 | epot = -22.7873996262579 | etot = -18.4579495831811 +426000 ekin = 2.23502410344739 | erot = 2.60951465135819 | epot = -22.8069525247999 | etot = -17.9624137699943 +427000 ekin = 1.88572309905852 | erot = 2.12675775194484 | epot = -22.973782602072 | etot = -18.9613017510686 +428000 ekin = 1.93180562731872 | erot = 2.45432362930894 | epot = -23.1062681387344 | etot = -18.7201388821067 +429000 ekin = 1.72618205037519 | erot = 2.1638575670951 | epot = -23.1203764425356 | etot = -19.2303368250654 +430000 ekin = 2.31236502680075 | erot = 2.14057167953237 | epot = -23.127316365141 | etot = -18.6743796588079 +431000 ekin = 2.45859340033276 | erot = 2.41557475448707 | epot = -23.137683007962 | etot = -18.2635148531422 +432000 ekin = 2.80043339920945 | erot = 2.19140888866301 | epot = -23.1459051340744 | etot = -18.1540628462019 +433000 ekin = 2.2038223816989 | erot = 1.62239062651454 | epot = -23.1902054552061 | etot = -19.3639924469927 +434000 ekin = 2.59117398719482 | erot = 2.35262979682601 | epot = -23.2174180769097 | etot = -18.2736142928889 +435000 ekin = 2.29283868462832 | erot = 2.54026007379789 | epot = -23.1968654207439 | etot = -18.3637666623176 +436000 ekin = 2.43256920688117 | erot = 2.74968424233253 | epot = -23.2466230085986 | etot = -18.0643695593849 +437000 ekin = 1.64425125112848 | erot = 3.23329270267647 | epot = -23.2380191669749 | etot = -18.3604752131699 +438000 ekin = 1.56124620606823 | erot = 2.60252333491232 | epot = -23.1341667906033 | etot = -18.9703972496228 +439000 ekin = 2.30501653948793 | erot = 1.93890022921162 | epot = -23.14170715719 | etot = -18.8977903884904 +440000 ekin = 2.52023257151789 | erot = 3.04669715760005 | epot = -23.2021590525686 | etot = -17.6352293234507 +441000 ekin = 2.79903748157629 | erot = 2.54578114158762 | epot = -23.1760357267403 | etot = -17.8312171035764 +442000 ekin = 2.93503932875119 | erot = 2.87674150367343 | epot = -23.1192988997858 | etot = -17.3075180673612 +443000 ekin = 1.96853850230447 | erot = 1.76444304280728 | epot = -23.0474504745021 | etot = -19.3144689293904 +444000 ekin = 2.00740903163919 | erot = 2.25338146232896 | epot = -22.9768126386128 | etot = -18.7160221446446 +445000 ekin = 2.22543241532629 | erot = 2.06325853122729 | epot = -22.8128736901554 | etot = -18.5241827436018 +446000 ekin = 2.44497213168066 | erot = 2.37296472072563 | epot = -22.7182187420116 | etot = -17.9002818896053 +447000 ekin = 2.27682912672612 | erot = 2.40590062157627 | epot = -22.73821768508 | etot = -18.0554879367776 +448000 ekin = 2.17717815648414 | erot = 1.94002353369628 | epot = -22.8515885285926 | etot = -18.7343868384122 +449000 ekin = 2.21957974285234 | erot = 2.34288028472299 | epot = -22.9413256171992 | etot = -18.3788655896239 +450000 ekin = 2.75054329798646 | erot = 1.97942707751151 | epot = -22.8960066852305 | etot = -18.1660363097325 +451000 ekin = 2.21127283509867 | erot = 2.13383865709095 | epot = -22.93012845553 | etot = -18.5850169633403 +452000 ekin = 2.54342208027875 | erot = 2.35725031977164 | epot = -22.9678192920236 | etot = -18.0671468919732 +453000 ekin = 2.22826691368246 | erot = 1.78505555998555 | epot = -22.9525856519538 | etot = -18.9392631782858 +454000 ekin = 2.43963081757063 | erot = 2.59545869820689 | epot = -22.8816014548474 | etot = -17.8465119390699 +455000 ekin = 2.04579285921012 | erot = 2.79600798010941 | epot = -22.6671256943706 | etot = -17.8253248550511 +456000 ekin = 2.02054568037702 | erot = 2.5142933737518 | epot = -22.4807651427491 | etot = -17.9459260886202 +457000 ekin = 2.62427297855768 | erot = 2.43881475758852 | epot = -22.3628471473124 | etot = -17.2997594111662 +458000 ekin = 2.00982157063058 | erot = 1.99237218757745 | epot = -22.2563036448067 | etot = -18.2541098865987 +459000 ekin = 1.75248702434071 | erot = 2.49686008961238 | epot = -22.2467888503062 | etot = -17.9974417363531 +460000 ekin = 1.91910131837566 | erot = 2.07619395094217 | epot = -22.2400567481829 | etot = -18.2447614788651 +461000 ekin = 1.56844353839394 | erot = 1.28973659789019 | epot = -22.2093526564538 | etot = -19.3511725201697 +462000 ekin = 2.45174884293064 | erot = 1.36031689293857 | epot = -22.3089787954009 | etot = -18.4969130595317 +463000 ekin = 2.64349839520108 | erot = 2.07831354185085 | epot = -22.4300376076151 | etot = -17.7082256705631 +464000 ekin = 2.67299819724031 | erot = 3.73615881795558 | epot = -22.554470130186 | etot = -16.1453131149901 +465000 ekin = 1.95390361110071 | erot = 2.23920710641231 | epot = -22.7384686297881 | etot = -18.545357912275 +466000 ekin = 2.13348556167989 | erot = 2.96280610170109 | epot = -22.8443072066537 | etot = -17.7480155432727 +467000 ekin = 2.46613760277875 | erot = 2.11616591175904 | epot = -23.0265043956358 | etot = -18.444200881098 +468000 ekin = 1.99036864211387 | erot = 1.62858187482038 | epot = -23.0961237334908 | etot = -19.4771732165565 +469000 ekin = 2.49659836745282 | erot = 2.63661728128629 | epot = -23.1411267023576 | etot = -18.0079110536185 +470000 ekin = 2.92199371715687 | erot = 3.21712399422296 | epot = -23.1457817109815 | etot = -17.0066639996017 +471000 ekin = 2.36477645073574 | erot = 1.72314859686431 | epot = -23.1045733261495 | etot = -19.0166482785494 +472000 ekin = 2.18519498855062 | erot = 2.00240720258206 | epot = -23.072627104452 | etot = -18.8850249133193 +473000 ekin = 2.3714321613692 | erot = 2.86124663404655 | epot = -23.0328429128019 | etot = -17.8001641173862 +474000 ekin = 2.1857949588469 | erot = 2.60051446256873 | epot = -22.9136735669303 | etot = -18.1273641455147 +475000 ekin = 2.39661135768768 | erot = 2.01358694537797 | epot = -22.813046501162 | etot = -18.4028481980963 +476000 ekin = 2.10676579065005 | erot = 2.60327856915634 | epot = -22.8119267991277 | etot = -18.1018824393213 +477000 ekin = 2.53295314095718 | erot = 3.55510942450984 | epot = -22.7955031957515 | etot = -16.7074406302845 +478000 ekin = 2.40630114318287 | erot = 2.73236241457618 | epot = -22.7034337758127 | etot = -17.5647702180536 +479000 ekin = 1.27745698905519 | erot = 2.99245403250463 | epot = -22.6605920931777 | etot = -18.3906810716179 +480000 ekin = 1.82390564518045 | erot = 2.13920354248295 | epot = -22.6299626931083 | etot = -18.6668535054449 +481000 ekin = 2.3880478628611 | erot = 3.18399864702822 | epot = -22.6553769169915 | etot = -17.0833304071022 +482000 ekin = 3.20116727691415 | erot = 2.41976760575225 | epot = -22.6125762236254 | etot = -16.991641340959 +483000 ekin = 3.03846588981692 | erot = 2.48627946336888 | epot = -22.5774232520165 | etot = -17.0526778988307 +484000 ekin = 2.70181776439228 | erot = 2.52677846233176 | epot = -22.6070502809988 | etot = -17.3784540542748 +485000 ekin = 3.27224317472663 | erot = 2.42431335826243 | epot = -22.5997277235211 | etot = -16.9031711905321 +486000 ekin = 1.96596043103987 | erot = 1.75891125021975 | epot = -22.642547970919 | etot = -18.9176762896594 +487000 ekin = 2.6234378417876 | erot = 2.50755895035553 | epot = -22.7339556642929 | etot = -17.6029588721497 +488000 ekin = 1.75208074499658 | erot = 2.6448687233026 | epot = -22.7917400975639 | etot = -18.3947906292648 +489000 ekin = 2.08733298303259 | erot = 2.9523180967106 | epot = -22.881879447047 | etot = -17.8422283673038 +490000 ekin = 2.30760030156363 | erot = 2.33161319100248 | epot = -22.8847649865187 | etot = -18.2455514939526 +491000 ekin = 2.48196214295004 | erot = 2.59523958504393 | epot = -22.8776771178079 | etot = -17.800475389814 +492000 ekin = 3.28209206383218 | erot = 2.1852502939697 | epot = -22.8577625078557 | etot = -17.3904201500538 +493000 ekin = 3.37967323337949 | erot = 2.35355143859173 | epot = -22.8047552632571 | etot = -17.0715305912858 +494000 ekin = 3.57464120696614 | erot = 2.24853455202993 | epot = -22.8042956353342 | etot = -16.9811198763381 +495000 ekin = 2.5052992174061 | erot = 2.15850924694968 | epot = -22.7996067752132 | etot = -18.1357983108574 +496000 ekin = 1.95429188426678 | erot = 3.5825937389492 | epot = -22.837298805698 | etot = -17.3004131824821 +497000 ekin = 2.22186292996358 | erot = 2.46502235984734 | epot = -22.8432554612651 | etot = -18.1563701714542 +498000 ekin = 1.72648192614392 | erot = 2.39641281876546 | epot = -22.7792810810776 | etot = -18.6563863361682 +499000 ekin = 2.44591165293457 | erot = 2.82720242160824 | epot = -22.7953427712295 | etot = -17.5222286966867 +500000 ekin = 2.7851302139546 | erot = 2.23270136622152 | epot = -22.8991185931508 | etot = -17.8812870129746 +501000 ekin = 2.99439211318652 | erot = 1.97783069072832 | epot = -22.9279475016441 | etot = -17.9557246977292 +502000 ekin = 2.9862206030979 | erot = 1.79973926744011 | epot = -22.956155459855 | etot = -18.170195589317 +503000 ekin = 2.51500932637374 | erot = 2.88863666961797 | epot = -22.9858023469845 | etot = -17.5821563509928 +504000 ekin = 2.84387999289216 | erot = 2.69340549636984 | epot = -22.9170131486245 | etot = -17.3797276593625 +505000 ekin = 2.95569075243612 | erot = 2.602585876956 | epot = -22.9907249028698 | etot = -17.4324482734777 +506000 ekin = 2.19812159740513 | erot = 1.96718410179931 | epot = -23.0318373952185 | etot = -18.8665316960141 +507000 ekin = 2.26250501037088 | erot = 2.70461320689487 | epot = -22.9974394720575 | etot = -18.0303212547917 +508000 ekin = 2.63634784309456 | erot = 2.05036585895923 | epot = -23.0090804345496 | etot = -18.3223667324958 +509000 ekin = 2.94151668821484 | erot = 2.91160221114196 | epot = -23.0621014211554 | etot = -17.2089825217986 +510000 ekin = 2.26258273420884 | erot = 2.8155823326395 | epot = -23.1767418648115 | etot = -18.0985767979631 +511000 ekin = 2.89871784417207 | erot = 2.15651428734314 | epot = -23.2992796007865 | etot = -18.2440474692713 +512000 ekin = 2.18241701331153 | erot = 2.32471024525139 | epot = -23.3744961479659 | etot = -18.867368889403 +513000 ekin = 1.69086971293502 | erot = 2.8783745660792 | epot = -23.3843289700052 | etot = -18.8150846909909 +514000 ekin = 1.72546832120935 | erot = 2.33325616873572 | epot = -23.3798363194193 | etot = -19.3211118294743 +515000 ekin = 1.99840202228396 | erot = 1.80255577214453 | epot = -23.3747953532199 | etot = -19.5738375587914 +516000 ekin = 3.02853898966319 | erot = 1.54004582498168 | epot = -23.3386782444955 | etot = -18.7700934298506 +517000 ekin = 2.46344499126943 | erot = 2.11388687673044 | epot = -23.3135548350045 | etot = -18.7362229670046 +518000 ekin = 2.0362169291028 | erot = 2.51796163147274 | epot = -23.2504637438686 | etot = -18.6962851832931 +519000 ekin = 1.58660977959654 | erot = 1.63211831489779 | epot = -23.2081782818072 | etot = -19.9894501873129 +520000 ekin = 2.16318611090781 | erot = 1.89658879288914 | epot = -23.2096974204855 | etot = -19.1499225166885 +521000 ekin = 1.97684804456375 | erot = 2.08731550434085 | epot = -23.2527315496486 | etot = -19.188568000744 +522000 ekin = 2.69827007409924 | erot = 2.19560826391663 | epot = -23.3133573112007 | etot = -18.4194789731848 +523000 ekin = 2.2478363305578 | erot = 1.67442261891177 | epot = -23.3604551637841 | etot = -19.4381962143146 +524000 ekin = 2.34895041229461 | erot = 2.10078601700867 | epot = -23.381233923661 | etot = -18.9314974943577 +525000 ekin = 2.13155817393156 | erot = 2.07239357304026 | epot = -23.4395046885398 | etot = -19.235552941568 +526000 ekin = 2.50234900291801 | erot = 2.25431525777582 | epot = -23.4988198653879 | etot = -18.7421556046941 +527000 ekin = 3.03511403104629 | erot = 1.80504692374136 | epot = -23.5562539149297 | etot = -18.7160929601421 +528000 ekin = 2.56074044727573 | erot = 2.54331285469023 | epot = -23.5735936308822 | etot = -18.4695403289162 +529000 ekin = 2.37500349152887 | erot = 1.93006279746846 | epot = -23.5580125050353 | etot = -19.252946216038 +530000 ekin = 3.34194424343389 | erot = 3.41373524710891 | epot = -23.4507267657596 | etot = -16.6950472752168 +531000 ekin = 2.42341072166937 | erot = 2.35978455298084 | epot = -23.1501712562452 | etot = -18.366975981595 +532000 ekin = 2.58886764526949 | erot = 1.86996947608086 | epot = -23.1663546344342 | etot = -18.7075175130839 +533000 ekin = 2.18022742299593 | erot = 2.16045486833456 | epot = -23.380637574335 | etot = -19.0399552830045 +534000 ekin = 2.34791679374047 | erot = 2.03855517230123 | epot = -23.463831563993 | etot = -19.0773595979513 +535000 ekin = 2.37817813408508 | erot = 2.07397219148902 | epot = -23.4832900392636 | etot = -19.0311397136895 +536000 ekin = 2.46210672665338 | erot = 1.8947790016655 | epot = -23.4672059982835 | etot = -19.1103202699646 +537000 ekin = 1.71186030024847 | erot = 2.1344462698512 | epot = -23.5555571897054 | etot = -19.7092506196057 +538000 ekin = 2.16671541009104 | erot = 2.76559932728314 | epot = -23.6609154290595 | etot = -18.7286006916853 +539000 ekin = 2.16621132370208 | erot = 2.29104148484627 | epot = -23.7377569804062 | etot = -19.2805041718579 +540000 ekin = 2.37610335621453 | erot = 1.63780764528448 | epot = -23.7325177726622 | etot = -19.7186067711632 +541000 ekin = 2.61201541528826 | erot = 2.52498155703037 | epot = -23.6623419839272 | etot = -18.5253450116085 +542000 ekin = 2.72898292667725 | erot = 2.10989431729706 | epot = -23.7000798212983 | etot = -18.861202577324 +543000 ekin = 2.72070152721044 | erot = 1.85641764017256 | epot = -23.6069628280622 | etot = -19.0298436606792 +544000 ekin = 2.11779438939827 | erot = 1.50576740930398 | epot = -23.5826778503359 | etot = -19.9591160516337 +545000 ekin = 1.70778076743634 | erot = 2.56995673058895 | epot = -23.583343914622 | etot = -19.3056064165967 +546000 ekin = 2.3805758278215 | erot = 1.86648142267507 | epot = -23.6114100683877 | etot = -19.3643528178911 +547000 ekin = 2.45245186799104 | erot = 2.45758854207408 | epot = -23.6611856045782 | etot = -18.7511451945131 +548000 ekin = 2.39042546399151 | erot = 2.39603897463391 | epot = -23.6735607421256 | etot = -18.8870963035002 +549000 ekin = 2.59234094316699 | erot = 2.03286284306236 | epot = -23.6646331709071 | etot = -19.0394293846778 +550000 ekin = 1.99320521419403 | erot = 1.84894458030441 | epot = -23.6669378249973 | etot = -19.8247880304988 +551000 ekin = 2.44898809443739 | erot = 2.0219242208942 | epot = -23.6235443659669 | etot = -19.1526320506353 +552000 ekin = 2.69502802037877 | erot = 1.40870700355959 | epot = -23.4610294466586 | etot = -19.3572944227202 +553000 ekin = 1.76133393557171 | erot = 2.61023484195893 | epot = -23.254624102607 | etot = -18.8830553250764 +554000 ekin = 2.30411800065654 | erot = 2.33064249173903 | epot = -23.2181242479504 | etot = -18.5833637555548 +555000 ekin = 3.27047384641377 | erot = 1.6422371773255 | epot = -23.1973795659522 | etot = -18.2846685422129 +556000 ekin = 2.90314776795354 | erot = 2.59897046564306 | epot = -23.1460736374982 | etot = -17.6439554039016 +557000 ekin = 2.91673821282758 | erot = 3.16411852075219 | epot = -23.1459806883625 | etot = -17.0651239547827 +558000 ekin = 2.82902946234823 | erot = 2.71147602500681 | epot = -23.1195640745749 | etot = -17.5790585872199 +559000 ekin = 2.44501247164481 | erot = 3.2946921444891 | epot = -23.1638653139107 | etot = -17.4241606977768 +560000 ekin = 2.31903153876872 | erot = 2.34794389762528 | epot = -23.1221343768987 | etot = -18.4551589405047 +561000 ekin = 2.04778211145284 | erot = 2.88230317636058 | epot = -23.0254469759625 | etot = -18.0953616881491 +562000 ekin = 2.23097749779459 | erot = 3.71637560430596 | epot = -22.8954878936692 | etot = -16.9481347915687 +563000 ekin = 3.13589796296721 | erot = 2.30360204009239 | epot = -22.9672461823823 | etot = -17.5277461793227 +564000 ekin = 2.43468506100309 | erot = 2.37780089042927 | epot = -22.9400399192094 | etot = -18.127553967777 +565000 ekin = 2.74707381978168 | erot = 2.07635638038451 | epot = -22.9404100305402 | etot = -18.116979830374 +566000 ekin = 2.4222424655432 | erot = 2.23675573588529 | epot = -22.964317030412 | etot = -18.3053188289835 +567000 ekin = 2.66075150820169 | erot = 2.00813116398473 | epot = -23.0598382212572 | etot = -18.3909555490708 +568000 ekin = 3.04180913535304 | erot = 1.98452490185762 | epot = -23.1129541055894 | etot = -18.0866200683787 +569000 ekin = 3.57499094364799 | erot = 2.06992850387417 | epot = -23.117960007112 | etot = -17.4730405595898 +570000 ekin = 2.66020768003306 | erot = 2.34012507933247 | epot = -23.1339632056245 | etot = -18.133630446259 +571000 ekin = 1.94924082891001 | erot = 2.84220462440654 | epot = -23.0609933320748 | etot = -18.2695478787583 +572000 ekin = 2.41536650984725 | erot = 2.40871845587551 | epot = -23.0560879925718 | etot = -18.232003026849 +573000 ekin = 1.75696177901838 | erot = 2.31680084915611 | epot = -23.107424588529 | etot = -19.0336619603545 +574000 ekin = 2.1071071848933 | erot = 2.59270710144433 | epot = -23.1966129698341 | etot = -18.4967986834965 +575000 ekin = 2.37668274547159 | erot = 2.79832262601946 | epot = -23.2697902014998 | etot = -18.0947848300088 +576000 ekin = 2.17648663043414 | erot = 3.28534323951364 | epot = -23.3035961850707 | etot = -17.8417663151229 +577000 ekin = 2.48653402473871 | erot = 2.29382004189646 | epot = -23.3348256872303 | etot = -18.5544716205951 +578000 ekin = 2.63497646120015 | erot = 2.38541222697017 | epot = -23.3938829535157 | etot = -18.3734942653454 +579000 ekin = 2.68807604490538 | erot = 1.70832449354964 | epot = -23.3711370904455 | etot = -18.9747365519905 +580000 ekin = 2.35405412912148 | erot = 2.8553242408976 | epot = -23.3804498064804 | etot = -18.1710714364613 +581000 ekin = 2.45622900796811 | erot = 2.60461398742566 | epot = -23.3507481421638 | etot = -18.28990514677 +582000 ekin = 2.33821855888559 | erot = 3.20610340688907 | epot = -23.4193095100182 | etot = -17.8749875442436 +583000 ekin = 1.96183085357235 | erot = 2.81826367270291 | epot = -23.5872275727996 | etot = -18.8071330465243 +584000 ekin = 2.00096559581716 | erot = 1.71662185522173 | epot = -23.6766993596687 | etot = -19.9591119086298 +585000 ekin = 2.2650842350347 | erot = 2.08204874292297 | epot = -23.7234738719865 | etot = -19.3763408940288 +586000 ekin = 2.20207640113325 | erot = 1.96861811478536 | epot = -23.6859240119471 | etot = -19.5152294960285 +587000 ekin = 3.67938790357027 | erot = 1.82484412869377 | epot = -23.6634672548209 | etot = -18.1592352225569 +588000 ekin = 3.48089636122829 | erot = 2.30691916064612 | epot = -23.5643712718911 | etot = -17.7765557500167 +589000 ekin = 2.63030533099327 | erot = 2.9702466869305 | epot = -23.3767694123201 | etot = -17.7762173943963 +590000 ekin = 1.60813837628253 | erot = 2.03263132264272 | epot = -23.1946522249358 | etot = -19.5538825260106 +591000 ekin = 1.81653381805571 | erot = 1.75591263591366 | epot = -23.1302877005862 | etot = -19.5578412466168 +592000 ekin = 2.57247249135485 | erot = 2.59257155085885 | epot = -23.1533569826366 | etot = -17.9883129404229 +593000 ekin = 2.43678836763256 | erot = 1.78797409267748 | epot = -23.1035527853187 | etot = -18.8787903250087 +594000 ekin = 2.12126425466624 | erot = 2.16319102375819 | epot = -23.0537965790237 | etot = -18.7693413005993 +595000 ekin = 2.61494655403376 | erot = 2.04015446622256 | epot = -23.041588630948 | etot = -18.3864876106917 +596000 ekin = 2.58385979830463 | erot = 2.125984026295 | epot = -23.0987578414776 | etot = -18.388914016878 +597000 ekin = 3.0356528884646 | erot = 3.13920569000609 | epot = -23.0959220060406 | etot = -16.92106342757 +598000 ekin = 3.448018111133 | erot = 2.86438132305443 | epot = -23.1524961324829 | etot = -16.8400966982954 +599000 ekin = 2.14568317629689 | erot = 3.49762367929462 | epot = -23.1236320419091 | etot = -17.4803251863176 +600000 ekin = 2.20856388598401 | erot = 2.50873295237986 | epot = -23.1229244675557 | etot = -18.4056276291918 +601000 ekin = 2.82305805419651 | erot = 2.82785171484619 | epot = -23.093817009667 | etot = -17.4429072406243 +602000 ekin = 2.33756515640057 | erot = 2.3814563165261 | epot = -23.0592036595801 | etot = -18.3401821866535 +603000 ekin = 1.93163217766375 | erot = 1.95544716703194 | epot = -22.941151667404 | etot = -19.0540723227083 +604000 ekin = 2.67918576808855 | erot = 3.14415640026539 | epot = -22.9119901406973 | etot = -17.0886479723434 +605000 ekin = 2.72017891571417 | erot = 2.06410352610178 | epot = -22.9250944568005 | etot = -18.1408120149845 +606000 ekin = 2.99653903957879 | erot = 2.03201724640129 | epot = -22.8426486789921 | etot = -17.814092393012 +607000 ekin = 2.88290327274547 | erot = 2.37629823895312 | epot = -22.8265624505584 | etot = -17.5673609388598 +608000 ekin = 3.6564890765792 | erot = 2.46096427245297 | epot = -22.7637531347954 | etot = -16.6462997857633 +609000 ekin = 2.67772613172483 | erot = 2.28052588350936 | epot = -22.784032519386 | etot = -17.8257805041518 +610000 ekin = 2.96660977711584 | erot = 2.13935236193287 | epot = -22.7753012812081 | etot = -17.6693391421594 +611000 ekin = 3.84936812341098 | erot = 2.13515328821562 | epot = -22.7555358965927 | etot = -16.7710144849661 +612000 ekin = 2.85991416578252 | erot = 2.46799936153364 | epot = -22.6670923038619 | etot = -17.3391787765458 +613000 ekin = 2.93458428860956 | erot = 2.15612272200133 | epot = -22.6620509726505 | etot = -17.5713439620396 +614000 ekin = 2.80109550846435 | erot = 2.03413630963325 | epot = -22.735929073337 | etot = -17.9006972552394 +615000 ekin = 2.29275572188425 | erot = 2.37295436060996 | epot = -22.8265717932651 | etot = -18.1608617107709 +616000 ekin = 1.78880182339297 | erot = 2.46512387757483 | epot = -22.9181914142038 | etot = -18.664265713236 +617000 ekin = 2.58548247747108 | erot = 2.53734413400793 | epot = -22.9371325341202 | etot = -17.8143059226412 +618000 ekin = 2.31891017470357 | erot = 2.68587322473765 | epot = -22.8737927646705 | etot = -17.8690093652293 +619000 ekin = 1.95260275466613 | erot = 2.00546202293513 | epot = -22.8346556656307 | etot = -18.8765908880295 +620000 ekin = 2.9312355259843 | erot = 2.17154966265513 | epot = -22.9093263040915 | etot = -17.806541115452 +621000 ekin = 2.92251791603671 | erot = 1.69365790820559 | epot = -22.9491849521548 | etot = -18.3330091279125 +622000 ekin = 2.04583493083921 | erot = 2.52347309118728 | epot = -22.8885087146283 | etot = -18.3192006926018 +623000 ekin = 1.97949309574552 | erot = 3.07796024634624 | epot = -22.899088756596 | etot = -17.8416354145043 +624000 ekin = 2.09648243468335 | erot = 2.65430331108241 | epot = -22.914733999871 | etot = -18.1639482541052 +625000 ekin = 2.53179488470072 | erot = 2.36095144458489 | epot = -22.9722766139489 | etot = -18.0795302846633 +626000 ekin = 2.71471201325311 | erot = 2.038002303651 | epot = -23.0006194176227 | etot = -18.2479051007186 +627000 ekin = 2.22374294193216 | erot = 2.35282114621755 | epot = -22.9588355159151 | etot = -18.3822714277654 +628000 ekin = 2.28003968408293 | erot = 2.28859673286464 | epot = -22.8537881524811 | etot = -18.2851517355335 +629000 ekin = 2.52123014813329 | erot = 1.89624895610832 | epot = -22.7908976494591 | etot = -18.3734185452175 +630000 ekin = 3.09551469183927 | erot = 2.51634259883875 | epot = -22.7156574639271 | etot = -17.1038001732491 +631000 ekin = 2.38491234780997 | erot = 3.31746706623938 | epot = -22.7274824388449 | etot = -17.0251030247955 +632000 ekin = 2.58509546960735 | erot = 2.52764681234154 | epot = -22.6801845001954 | etot = -17.5674422182465 +633000 ekin = 2.43450196234921 | erot = 1.9074646477535 | epot = -22.6545806388637 | etot = -18.312614028761 +634000 ekin = 2.22577935817066 | erot = 2.00781737526926 | epot = -22.5723806994747 | etot = -18.3387839660348 +635000 ekin = 2.21833116743445 | erot = 1.98256884900851 | epot = -22.5422908112103 | etot = -18.3413907947673 +636000 ekin = 2.25207449335774 | erot = 2.77890466668274 | epot = -22.5736742647701 | etot = -17.5426951047296 +637000 ekin = 1.94359576469155 | erot = 2.6121109986752 | epot = -22.6035657643129 | etot = -18.0478590009461 +638000 ekin = 2.53947002676468 | erot = 3.14006412371943 | epot = -22.5826147275244 | etot = -16.9030805770402 +639000 ekin = 2.37745481188141 | erot = 2.49540365345358 | epot = -22.5449630195302 | etot = -17.6721045541952 +640000 ekin = 2.08212454926531 | erot = 2.21940536991445 | epot = -22.453303862966 | etot = -18.1517739437862 +641000 ekin = 2.47971433110368 | erot = 3.55852071727848 | epot = -22.3500233136602 | etot = -16.3117882652781 +642000 ekin = 3.38958957156561 | erot = 2.18184701440171 | epot = -22.2389727056174 | etot = -16.6675361196501 +643000 ekin = 2.84881174665207 | erot = 2.413254877821 | epot = -22.1927147648616 | etot = -16.9306481403886 +644000 ekin = 2.9788163296922 | erot = 1.93799042516405 | epot = -22.1764728944767 | etot = -17.2596661396204 +645000 ekin = 4.12550859701587 | erot = 1.89960014649319 | epot = -22.1706973334318 | etot = -16.1455885899228 +646000 ekin = 2.52696357860359 | erot = 2.00637360005821 | epot = -22.1102258356952 | etot = -17.5768886570333 +647000 ekin = 2.55512268942677 | erot = 2.20922204555245 | epot = -22.1538572894812 | etot = -17.389512554502 +648000 ekin = 3.02957533574521 | erot = 2.11325139659861 | epot = -22.1575349215939 | etot = -17.0147081892501 +649000 ekin = 2.58453912449214 | erot = 3.20631221677863 | epot = -22.1339073532352 | etot = -16.3430560119644 +650000 ekin = 3.77204744414227 | erot = 2.43066777037188 | epot = -22.0837500061792 | etot = -15.8810347916651 +651000 ekin = 3.31369677202991 | erot = 2.36221103045568 | epot = -21.9243902112032 | etot = -16.2484824087176 +652000 ekin = 2.49262898649827 | erot = 3.02155153905954 | epot = -21.7253342697997 | etot = -16.2111537442419 +653000 ekin = 2.82559687485827 | erot = 2.53899564631137 | epot = -21.7211782659414 | etot = -16.3565857447718 +654000 ekin = 2.35170683287638 | erot = 2.15925543988734 | epot = -21.9219546077978 | etot = -17.4109923350341 +655000 ekin = 2.2746913368331 | erot = 2.12498780379593 | epot = -21.9020101665877 | etot = -17.5023310259586 +656000 ekin = 2.33856358324454 | erot = 2.10525554685067 | epot = -21.9227166217961 | etot = -17.4788974917008 +657000 ekin = 2.74434355807405 | erot = 2.19006149870653 | epot = -22.1368388094875 | etot = -17.2024337527069 +658000 ekin = 3.04721032533817 | erot = 2.59752520159664 | epot = -22.2936626687419 | etot = -16.6489271418071 +659000 ekin = 2.86427564828999 | erot = 3.42151988715138 | epot = -22.2986314842237 | etot = -16.0128359487823 +660000 ekin = 2.92506899234012 | erot = 1.63381738879488 | epot = -22.3375917964994 | etot = -17.7787054153644 +661000 ekin = 3.22051797741487 | erot = 1.86658559874782 | epot = -22.4692759662967 | etot = -17.382172390134 +662000 ekin = 3.06008561550976 | erot = 2.20194497946945 | epot = -22.5616874184536 | etot = -17.2996568234744 +663000 ekin = 1.91383924631387 | erot = 2.47155788641765 | epot = -22.6270449564058 | etot = -18.2416478236743 +664000 ekin = 1.43175220258741 | erot = 1.36481827202384 | epot = -22.714938601816 | etot = -19.9183681272047 +665000 ekin = 1.55751729325324 | erot = 2.30904543593978 | epot = -22.7903483651339 | etot = -18.9237856359409 +666000 ekin = 2.44554812999981 | erot = 1.7728381640758 | epot = -22.9292683336281 | etot = -18.7108820395525 +667000 ekin = 2.81292959120154 | erot = 2.33182461186713 | epot = -23.1152300896738 | etot = -17.9704758866051 +668000 ekin = 2.71701517852366 | erot = 3.1927510370022 | epot = -23.1898047541379 | etot = -17.2800385386121 +669000 ekin = 3.4211844979108 | erot = 2.4483988547294 | epot = -23.2367567149657 | etot = -17.3671733623255 +670000 ekin = 2.540272537006 | erot = 1.98108817711494 | epot = -23.1773017073799 | etot = -18.655940993259 +671000 ekin = 2.38054183576284 | erot = 2.98341127846263 | epot = -23.1403357669317 | etot = -17.7763826527062 +672000 ekin = 3.02714775234025 | erot = 2.54429912094893 | epot = -23.1240813931427 | etot = -17.5526345198536 +673000 ekin = 3.42342714962536 | erot = 2.36764796314287 | epot = -23.0365834633316 | etot = -17.2455083505634 +674000 ekin = 3.1787369792725 | erot = 2.10003598211897 | epot = -22.9565366380298 | etot = -17.6777636766383 +675000 ekin = 2.35379506516488 | erot = 1.53509045481238 | epot = -22.8504434741329 | etot = -18.9615579541557 +676000 ekin = 2.44888744246419 | erot = 2.24653163842729 | epot = -22.7725645250621 | etot = -18.0771454441706 +677000 ekin = 2.75831894151647 | erot = 1.93124166774781 | epot = -22.8527844251281 | etot = -18.1632238158638 +678000 ekin = 2.86751481243524 | erot = 1.65310315497864 | epot = -22.8648869805436 | etot = -18.3442690131297 +679000 ekin = 2.34238342331609 | erot = 2.69036620616395 | epot = -22.9330609670147 | etot = -17.9003113375347 +680000 ekin = 2.47092831167294 | erot = 2.90821987338148 | epot = -22.9893989293305 | etot = -17.610250744276 +681000 ekin = 1.90592213851373 | erot = 2.57738203916981 | epot = -22.9226803153478 | etot = -18.4393761376642 +682000 ekin = 2.11776015116235 | erot = 2.69956516894844 | epot = -22.8385618600593 | etot = -18.0212365399485 +683000 ekin = 2.36569744411279 | erot = 2.12377742206911 | epot = -22.7248964050232 | etot = -18.2354215388413 +684000 ekin = 2.87481829504096 | erot = 2.65568540935019 | epot = -22.6557781340276 | etot = -17.1252744296364 +685000 ekin = 3.04590812681261 | erot = 2.17384411148381 | epot = -22.6239841629455 | etot = -17.4042319246491 +686000 ekin = 2.45732454887051 | erot = 2.42727693460545 | epot = -22.5554269158738 | etot = -17.6708254323979 +687000 ekin = 2.74615797772517 | erot = 1.80419114366277 | epot = -22.4906419692597 | etot = -17.9402928478718 +688000 ekin = 1.7920739822545 | erot = 2.04572898801195 | epot = -22.4080555397627 | etot = -18.5702525694962 +689000 ekin = 2.87658871003945 | erot = 1.89509928788519 | epot = -22.4597913998897 | etot = -17.6881034019651 +690000 ekin = 2.12362847773645 | erot = 2.42433705189552 | epot = -22.5737079170673 | etot = -18.0257423874353 +691000 ekin = 2.15963929746743 | erot = 2.52975117929537 | epot = -22.5896382204305 | etot = -17.9002477436677 +692000 ekin = 2.88714768351631 | erot = 2.65189982514091 | epot = -22.4796475018852 | etot = -16.9405999932279 +693000 ekin = 2.30934205113368 | erot = 2.51896960835911 | epot = -22.3454093965687 | etot = -17.5170977370759 +694000 ekin = 2.90083400146798 | erot = 2.34214046553658 | epot = -22.2620689836397 | etot = -17.0190945166351 +695000 ekin = 2.9577943585455 | erot = 2.23887088042094 | epot = -22.303054593607 | etot = -17.1063893546405 +696000 ekin = 2.65803880066321 | erot = 2.33953886943022 | epot = -22.3444459486844 | etot = -17.3468682785909 +697000 ekin = 1.89104688866877 | erot = 1.78290264315477 | epot = -22.3519476787994 | etot = -18.6779981469758 +698000 ekin = 2.22763370474282 | erot = 2.82521193129044 | epot = -22.374966668557 | etot = -17.3221210325237 +699000 ekin = 2.35357258316915 | erot = 2.06864522211151 | epot = -22.302995332199 | etot = -17.8807775269184 +700000 ekin = 2.58206368687336 | erot = 2.33093601350411 | epot = -22.2613878464485 | etot = -17.3483881460711 +701000 ekin = 2.99704307093403 | erot = 1.89954183386767 | epot = -22.3232249760621 | etot = -17.4266400712604 +702000 ekin = 2.67512006336489 | erot = 2.64729282748452 | epot = -22.3604874692709 | etot = -17.0380745784215 +703000 ekin = 2.02348242287829 | erot = 2.03755058248806 | epot = -22.4348344343157 | etot = -18.3738014289493 +704000 ekin = 1.59657624705204 | erot = 1.63613322855987 | epot = -22.4674717825454 | etot = -19.2347623069335 +705000 ekin = 2.34019771505867 | erot = 1.91006554831154 | epot = -22.5441024225864 | etot = -18.2938391592161 +706000 ekin = 2.47926998793354 | erot = 3.26999075651193 | epot = -22.5117539612542 | etot = -16.7624932168087 +707000 ekin = 2.38604341038216 | erot = 2.41699636933021 | epot = -22.604009927914 | etot = -17.8009701482016 +708000 ekin = 1.68115636633466 | erot = 2.34002138995268 | epot = -22.7466665621618 | etot = -18.7254888058744 +709000 ekin = 1.80992626994918 | erot = 2.57911114058356 | epot = -23.0637398035031 | etot = -18.6747023929704 +710000 ekin = 2.07665974484992 | erot = 1.83617776589231 | epot = -23.1977961917903 | etot = -19.2849586810481 +711000 ekin = 1.95352231029107 | erot = 2.41454578486037 | epot = -23.2358193849337 | etot = -18.8677512897822 +712000 ekin = 2.13370686414587 | erot = 1.78661700982467 | epot = -23.2645434465923 | etot = -19.3442195726217 +713000 ekin = 2.90695161716251 | erot = 1.55091931636559 | epot = -23.1835772351912 | etot = -18.7257063016631 +714000 ekin = 2.06629801094757 | erot = 1.86611085535956 | epot = -23.2239032864041 | etot = -19.2914944200969 +715000 ekin = 2.52903922778277 | erot = 1.94261958015835 | epot = -23.1658397986034 | etot = -18.6941809906622 +716000 ekin = 3.03498992772823 | erot = 2.21064066235538 | epot = -23.2216970852983 | etot = -17.9760664952147 +717000 ekin = 3.07971375394894 | erot = 2.47094593918087 | epot = -23.3639588975855 | etot = -17.8132992044557 +718000 ekin = 3.49703192209654 | erot = 2.27170758510088 | epot = -23.4199184473786 | etot = -17.6511789401811 +719000 ekin = 4.06139770605771 | erot = 3.10418818480813 | epot = -23.4072026156126 | etot = -16.2416167247468 +720000 ekin = 2.49828440590245 | erot = 1.90909738802778 | epot = -23.262316602338 | etot = -18.8549348084078 +721000 ekin = 2.57931762358207 | erot = 1.98570897250437 | epot = -23.1440560046385 | etot = -18.579029408552 +722000 ekin = 2.01081836336836 | erot = 2.2747167647488 | epot = -23.1040519922181 | etot = -18.8185168641009 +723000 ekin = 2.44097316114449 | erot = 2.07630856281912 | epot = -23.1828606158314 | etot = -18.6655788918678 +724000 ekin = 1.90797367222605 | erot = 1.93592443836535 | epot = -23.2376437089983 | etot = -19.3937455984069 +725000 ekin = 2.19373210936071 | erot = 2.80513028222362 | epot = -23.2888134461385 | etot = -18.2899510545542 +726000 ekin = 2.2764864004673 | erot = 2.54378150467671 | epot = -23.3354979947709 | etot = -18.5152300896268 +727000 ekin = 1.72219216954142 | erot = 2.62563304726333 | epot = -23.3703740298761 | etot = -19.0225488130713 +728000 ekin = 2.25087046178847 | erot = 3.59486012962608 | epot = -23.435416924773 | etot = -17.5896863333584 +729000 ekin = 2.68839033328484 | erot = 1.72111131116557 | epot = -23.4784810452544 | etot = -19.0689794008039 +730000 ekin = 2.5329756962683 | erot = 2.7666773813211 | epot = -23.4899025882625 | etot = -18.1902495106731 +731000 ekin = 2.6760609901083 | erot = 2.04579712240261 | epot = -23.5241973416199 | etot = -18.802339229109 +732000 ekin = 2.77848516459028 | erot = 1.88432734797838 | epot = -23.5774208145874 | etot = -18.9146083020187 +733000 ekin = 2.18895381088671 | erot = 2.63471719118119 | epot = -23.6107634586383 | etot = -18.7870924565704 +734000 ekin = 1.69467760927658 | erot = 2.30338410687055 | epot = -23.5936446347431 | etot = -19.595582918596 +735000 ekin = 2.17749689272956 | erot = 2.71618098412724 | epot = -23.5330417303215 | etot = -18.6393638534647 +736000 ekin = 2.29375858428166 | erot = 1.1740900723812 | epot = -23.503450790287 | etot = -20.0356021336242 +737000 ekin = 2.20827752624533 | erot = 3.11531250945766 | epot = -23.4552023795231 | etot = -18.1316123438201 +738000 ekin = 1.72303720787712 | erot = 2.28747842674015 | epot = -23.3309270174989 | etot = -19.3204113828816 +739000 ekin = 1.39492824364512 | erot = 2.17488386602882 | epot = -23.28548996576 | etot = -19.7156778560861 +740000 ekin = 1.90426261774289 | erot = 2.27825159935278 | epot = -23.2514184467463 | etot = -19.0689042296506 +741000 ekin = 2.02024508457136 | erot = 2.72073546284876 | epot = -23.1876217096301 | etot = -18.4466411622099 +742000 ekin = 1.97487019042321 | erot = 1.87541960482772 | epot = -23.0929182320365 | etot = -19.2426284367856 +743000 ekin = 1.96486238454688 | erot = 2.76982785281128 | epot = -22.9318899502109 | etot = -18.1971997128528 +744000 ekin = 2.04909521933131 | erot = 2.34373814592941 | epot = -22.8510525613065 | etot = -18.4582191960458 +745000 ekin = 1.66771130319646 | erot = 1.87270341329448 | epot = -22.7977076876185 | etot = -19.2572929711276 +746000 ekin = 2.11650515037838 | erot = 2.03542197982564 | epot = -22.7785820280378 | etot = -18.6266548978338 +747000 ekin = 3.07964448387158 | erot = 1.66910106460583 | epot = -22.8037757029139 | etot = -18.0550301544365 +748000 ekin = 3.03811477337698 | erot = 1.85631102018694 | epot = -22.8436239146773 | etot = -17.9491981211133 +749000 ekin = 2.53753852426481 | erot = 2.01199117356573 | epot = -22.860297041716 | etot = -18.3107673438855 +750000 ekin = 2.77210902960465 | erot = 2.32628560304478 | epot = -22.9528220918576 | etot = -17.8544274592082 +751000 ekin = 2.52040431872467 | erot = 2.34903725042469 | epot = -23.0127359055533 | etot = -18.1432943364039 +752000 ekin = 2.46408285580806 | erot = 1.68868786663082 | epot = -22.9901282704654 | etot = -18.8373575480265 +753000 ekin = 2.47364326188914 | erot = 1.55776271670366 | epot = -23.1135680684223 | etot = -19.0821620898295 +754000 ekin = 2.5278916038673 | erot = 2.29496804643662 | epot = -23.2403939606523 | etot = -18.4175343103483 +755000 ekin = 1.52934303772527 | erot = 2.21322404979637 | epot = -23.262110017443 | etot = -19.5195429299214 +756000 ekin = 2.10423967353423 | erot = 2.40303050505255 | epot = -23.1685739957517 | etot = -18.6613038171649 +757000 ekin = 2.92559629660516 | erot = 2.0691293568206 | epot = -23.1502917576405 | etot = -18.1555661042147 +758000 ekin = 2.37300490719645 | erot = 2.51363215153151 | epot = -23.0495756460038 | etot = -18.1629385872758 +759000 ekin = 2.6014595730178 | erot = 2.39657042348208 | epot = -22.9025259489071 | etot = -17.9044959524072 +760000 ekin = 3.23086874355225 | erot = 2.77072134903012 | epot = -22.8089299952235 | etot = -16.8073399026412 +761000 ekin = 3.41475369307092 | erot = 1.70180532416599 | epot = -22.7404708369396 | etot = -17.6239118197027 +762000 ekin = 3.40874473404401 | erot = 2.52147443954634 | epot = -22.5276669204419 | etot = -16.5974477468515 +763000 ekin = 2.64281892112082 | erot = 1.82464895439093 | epot = -22.3890167593186 | etot = -17.9215488838069 +764000 ekin = 2.38098664175603 | erot = 2.71455563654527 | epot = -22.2309521785191 | etot = -17.1354099002178 +765000 ekin = 2.24221473762586 | erot = 1.94826539133556 | epot = -22.122583392123 | etot = -17.9321032631616 +766000 ekin = 2.50645584526003 | erot = 1.96129579948818 | epot = -21.9857907119498 | etot = -17.5180390672015 +767000 ekin = 2.34028568638226 | erot = 2.64592471376141 | epot = -21.9051815399867 | etot = -16.918971139843 +768000 ekin = 1.86752761821211 | erot = 2.06138447840236 | epot = -21.8874171216963 | etot = -17.9585050250818 +769000 ekin = 3.03590459157853 | erot = 2.66440802561784 | epot = -21.8247140853503 | etot = -16.124401468154 +770000 ekin = 2.42567220683552 | erot = 1.97830158892933 | epot = -21.8110526122117 | etot = -17.4070788164468 +771000 ekin = 2.20056711884501 | erot = 2.53255190976195 | epot = -21.7341162461991 | etot = -17.0009972175921 +772000 ekin = 2.75016173617492 | erot = 1.98403019503999 | epot = -21.8164316952287 | etot = -17.0822397640138 +773000 ekin = 2.14723076845117 | erot = 2.41512334908793 | epot = -21.9576017041203 | etot = -17.3952475865812 +774000 ekin = 2.20536023895281 | erot = 1.98379412617599 | epot = -22.043759647449 | etot = -17.8546052823202 +775000 ekin = 2.53158393271132 | erot = 2.8225938280108 | epot = -22.2469056379858 | etot = -16.8927278772637 +776000 ekin = 3.15988726149912 | erot = 2.46223044860468 | epot = -22.4204382258798 | etot = -16.798320515776 +777000 ekin = 1.91542872566335 | erot = 1.75408058586262 | epot = -22.4517075164596 | etot = -18.7821982049336 +778000 ekin = 2.94665474162607 | erot = 2.31805831302194 | epot = -22.4632153304498 | etot = -17.1985022758018 +779000 ekin = 3.10970934270731 | erot = 2.04446179405629 | epot = -22.4851490287702 | etot = -17.3309778920066 +780000 ekin = 2.85215832341045 | erot = 3.13312086675091 | epot = -22.4501531708741 | etot = -16.4648739807127 +781000 ekin = 2.36733074493229 | erot = 3.56399648845806 | epot = -22.4171363625471 | etot = -16.4858091291567 +782000 ekin = 2.32796510372074 | erot = 2.86343667143255 | epot = -22.3438054250098 | etot = -17.1524036498565 +783000 ekin = 1.86439500745061 | erot = 3.05233385447291 | epot = -22.2079509833896 | etot = -17.2912221214661 +784000 ekin = 2.05476588420882 | erot = 2.29789997988689 | epot = -22.1006364427793 | etot = -17.7479705786836 +785000 ekin = 2.03879516593738 | erot = 2.15052527915338 | epot = -22.0056061371158 | etot = -17.816285692025 +786000 ekin = 2.3752160296601 | erot = 2.32156698168742 | epot = -21.9727988200248 | etot = -17.2760158086773 +787000 ekin = 2.76686314352376 | erot = 2.23625261993099 | epot = -21.8969600931556 | etot = -16.8938443297008 +788000 ekin = 2.13318993659091 | erot = 2.25162748275281 | epot = -21.8604178455632 | etot = -17.4756004262194 +789000 ekin = 1.98216852118508 | erot = 1.98058785261598 | epot = -21.844134033761 | etot = -17.8813776599599 +790000 ekin = 1.67847851427146 | erot = 1.42560334440858 | epot = -21.941301490604 | etot = -18.837219631924 +791000 ekin = 2.12689982203095 | erot = 2.53200907087448 | epot = -22.0864434478656 | etot = -17.4275345549602 +792000 ekin = 1.72797703494859 | erot = 2.22448376175168 | epot = -22.1854190028922 | etot = -18.2329582061919 +793000 ekin = 3.18409314211953 | erot = 1.94056710411296 | epot = -22.3760603901177 | etot = -17.2514001438852 +794000 ekin = 2.49071782059139 | erot = 3.01186430180266 | epot = -22.4315505782774 | etot = -16.9289684558833 +795000 ekin = 2.89844296027926 | erot = 3.07659510288655 | epot = -22.5164404652995 | etot = -16.5414024021337 +796000 ekin = 2.32845268798927 | erot = 1.62708270564126 | epot = -22.5660647482766 | etot = -18.6105293546461 +797000 ekin = 2.20766900620157 | erot = 3.6597733457204 | epot = -22.5351911425215 | etot = -16.6677487905995 +798000 ekin = 2.12139450500735 | erot = 2.94419809776829 | epot = -22.53586560158 | etot = -17.4702729988044 +799000 ekin = 2.48452434226029 | erot = 2.7415786036137 | epot = -22.4941328101442 | etot = -17.2680298642702 +800000 ekin = 2.17521613585505 | erot = 2.96480330538541 | epot = -22.3818079549674 | etot = -17.2417885137269 +801000 ekin = 2.54690065539559 | erot = 2.74966931670846 | epot = -22.3008594124712 | etot = -17.0042894403671 +802000 ekin = 3.02823775407486 | erot = 2.8915936784506 | epot = -22.2024149184001 | etot = -16.2825834858746 +803000 ekin = 2.21042161290743 | erot = 2.51594019231142 | epot = -22.1069208353333 | etot = -17.3805590301145 +804000 ekin = 2.91061289296152 | erot = 1.5830418961718 | epot = -22.0839512655924 | etot = -17.5902964764591 +805000 ekin = 2.67762522194669 | erot = 3.06970455948968 | epot = -22.0793101970619 | etot = -16.3319804156255 +806000 ekin = 2.75979804034939 | erot = 2.2176860954027 | epot = -22.0549669082474 | etot = -17.0774827724953 +807000 ekin = 2.11041519443391 | erot = 2.83915265443807 | epot = -22.1073292774231 | etot = -17.1577614285511 +808000 ekin = 1.84392510139081 | erot = 2.29797054411878 | epot = -22.0753255923415 | etot = -17.9334299468319 +809000 ekin = 1.93171652686567 | erot = 1.94021167949754 | epot = -22.0668297694372 | etot = -18.194901563074 +810000 ekin = 1.97774334424761 | erot = 2.6472977913531 | epot = -22.1020544833021 | etot = -17.4770133477014 +811000 ekin = 2.2417092413671 | erot = 1.75505259459069 | epot = -22.1062654329495 | etot = -18.1095035969917 +812000 ekin = 2.49053159164605 | erot = 2.33986799245713 | epot = -22.124141511127 | etot = -17.2937419270238 +813000 ekin = 3.01755249739549 | erot = 2.24004680047387 | epot = -22.1167722656682 | etot = -16.8591729677989 +814000 ekin = 2.86045886242639 | erot = 2.24119269343823 | epot = -22.1084535534804 | etot = -17.0068019976158 +815000 ekin = 2.57503557502156 | erot = 2.76212054641368 | epot = -21.9950519676046 | etot = -16.6578958461694 +816000 ekin = 2.19961906931023 | erot = 2.59194277056134 | epot = -22.0843443380244 | etot = -17.2927824981528 +817000 ekin = 1.75062364873707 | erot = 2.66165019507354 | epot = -22.3739862599355 | etot = -17.9617124161249 +818000 ekin = 2.24809257416679 | erot = 2.59026399650675 | epot = -22.5610524731389 | etot = -17.7226959024654 +819000 ekin = 2.12537334404071 | erot = 2.59618311382673 | epot = -22.5606510650104 | etot = -17.839094607143 +820000 ekin = 1.93414650390356 | erot = 2.29085663493509 | epot = -22.4839314706954 | etot = -18.2589283318568 +821000 ekin = 2.11382182469737 | erot = 2.38685226676536 | epot = -22.47627897247 | etot = -17.9756048810073 +822000 ekin = 2.2613431095799 | erot = 2.12056938305333 | epot = -22.370909843474 | etot = -17.9889973508408 +823000 ekin = 2.31560863750917 | erot = 2.60350436456086 | epot = -22.4988996092736 | etot = -17.5797866072036 +824000 ekin = 1.73697879038959 | erot = 1.5185057021212 | epot = -22.6200401147494 | etot = -19.3645556222386 +825000 ekin = 1.63614248894086 | erot = 1.97731468932685 | epot = -22.6198150724223 | etot = -19.0063578941546 +826000 ekin = 2.00841233147246 | erot = 2.17850248200248 | epot = -22.5466518143203 | etot = -18.3597370008454 +827000 ekin = 2.18457105279113 | erot = 2.44711764942285 | epot = -22.4005870169979 | etot = -17.7688983147839 +828000 ekin = 1.91039404464085 | erot = 2.73449242191012 | epot = -22.3948651441296 | etot = -17.7499786775786 +829000 ekin = 2.07228257188588 | erot = 2.97134747466499 | epot = -22.4347910090961 | etot = -17.3911609625452 +830000 ekin = 1.99293621346915 | erot = 2.15765133255911 | epot = -22.4843800017124 | etot = -18.3337924556842 +831000 ekin = 2.33241187954984 | erot = 2.37634533076884 | epot = -22.5757045912718 | etot = -17.8669473809531 +832000 ekin = 2.02856108052035 | erot = 1.94729581180225 | epot = -22.6670251626246 | etot = -18.691168270302 +833000 ekin = 2.28623411522758 | erot = 2.15108044390973 | epot = -22.7566850878713 | etot = -18.319370528734 +834000 ekin = 2.12105013529711 | erot = 1.5116778668129 | epot = -22.7735851481702 | etot = -19.1408571460602 +835000 ekin = 2.88531776933573 | erot = 2.74027641398136 | epot = -22.8585330533172 | etot = -17.2329388700001 +836000 ekin = 3.32070208623905 | erot = 2.42231134749978 | epot = -22.8959107751695 | etot = -17.1528973414306 +837000 ekin = 2.74149226799164 | erot = 2.32127198719276 | epot = -22.8906677110002 | etot = -17.8279034558158 +838000 ekin = 3.13302338440878 | erot = 3.19829232559053 | epot = -22.9166668544453 | etot = -16.585351144446 +839000 ekin = 2.73522885875602 | erot = 2.61100294075548 | epot = -22.8499426413711 | etot = -17.5037108418596 +840000 ekin = 2.97139629828009 | erot = 1.43157972743722 | epot = -22.7763904271576 | etot = -18.3734144014403 +841000 ekin = 2.9571795545775 | erot = 2.67280681737836 | epot = -22.7408850128302 | etot = -17.1108986408743 +842000 ekin = 2.17222575948606 | erot = 2.30478646820068 | epot = -22.7382440804492 | etot = -18.2612318527624 +843000 ekin = 2.83292824269634 | erot = 2.04165126380544 | epot = -22.7426687858571 | etot = -17.8680892793554 +844000 ekin = 2.95938970875204 | erot = 1.50198210425589 | epot = -22.783719790782 | etot = -18.3223479777741 +845000 ekin = 3.16076837184522 | erot = 2.28216144351779 | epot = -22.7913524647186 | etot = -17.3484226493555 +846000 ekin = 3.3398977708405 | erot = 2.53602189023877 | epot = -22.7943227793905 | etot = -16.9184031183113 +847000 ekin = 2.14145435242079 | erot = 2.75036267291773 | epot = -22.7255800042885 | etot = -17.83376297895 +848000 ekin = 2.48912550447967 | erot = 2.81875176956459 | epot = -22.5834297802211 | etot = -17.2755525061768 +849000 ekin = 1.98023552181666 | erot = 2.5692134285068 | epot = -22.4587431120173 | etot = -17.9092941616939 +850000 ekin = 2.0475383789703 | erot = 1.80627608629883 | epot = -22.442868440532 | etot = -18.5890539752628 +851000 ekin = 2.09704360250612 | erot = 1.85768640504848 | epot = -22.4344168330881 | etot = -18.4796868255335 +852000 ekin = 1.70813487206096 | erot = 1.42387059402563 | epot = -22.3764553852037 | etot = -19.2444499191171 +853000 ekin = 2.00140314580349 | erot = 3.04689599134399 | epot = -22.4103147041128 | etot = -17.3620155669653 +854000 ekin = 3.02149896921022 | erot = 2.22990677084323 | epot = -22.4965128093929 | etot = -17.2451070693394 +855000 ekin = 2.19607047478225 | erot = 2.83672007906388 | epot = -22.5083573431917 | etot = -17.4755667893456 +856000 ekin = 2.44947669543341 | erot = 1.52884872890501 | epot = -22.4898047833717 | etot = -18.5114793590332 +857000 ekin = 2.53345481305323 | erot = 2.80399799726174 | epot = -22.39864736443 | etot = -17.061194554115 +858000 ekin = 2.20266598505728 | erot = 2.82477658278041 | epot = -22.322749893257 | etot = -17.2953073254193 +859000 ekin = 2.30655855498922 | erot = 2.31428920065484 | epot = -22.299458676259 | etot = -17.6786109206149 +860000 ekin = 1.99697183524065 | erot = 1.95028062775308 | epot = -22.3156691349687 | etot = -18.3684166719749 +861000 ekin = 2.69687116915107 | erot = 2.24433771449493 | epot = -22.3086232893581 | etot = -17.3674144057121 +862000 ekin = 2.86022987586877 | erot = 2.41684736135787 | epot = -22.2874375572893 | etot = -17.0103603200626 +863000 ekin = 2.60871204568914 | erot = 3.3557366458487 | epot = -22.2313024399491 | etot = -16.2668537484113 +864000 ekin = 2.90978326967391 | erot = 2.29745178043259 | epot = -22.1985713670251 | etot = -16.9913363169186 +865000 ekin = 1.92892881804686 | erot = 2.15731715168145 | epot = -22.0984656787339 | etot = -18.0122197090056 +866000 ekin = 1.96990768776308 | erot = 1.64764578107637 | epot = -21.9980087709689 | etot = -18.3804553021294 +867000 ekin = 1.75218832670564 | erot = 3.37220276943672 | epot = -21.9060579112704 | etot = -16.781666815128 +868000 ekin = 1.82818126605702 | erot = 2.79449094294287 | epot = -21.9401796601767 | etot = -17.3175074511768 +869000 ekin = 2.38095838431442 | erot = 2.38587739965205 | epot = -22.0329803939138 | etot = -17.2661446099473 +870000 ekin = 1.91334960398162 | erot = 3.22058637313173 | epot = -22.0372634175766 | etot = -16.9033274404632 +871000 ekin = 3.11762256076551 | erot = 2.95337521110721 | epot = -21.9585521021423 | etot = -15.8875543302696 +872000 ekin = 2.97995457097216 | erot = 1.38589789821627 | epot = -21.8388140547637 | etot = -17.4729615855753 +873000 ekin = 2.75063242740213 | erot = 2.24384409185972 | epot = -21.7621446383558 | etot = -16.767668119094 +874000 ekin = 2.42548187796032 | erot = 2.11160399589529 | epot = -21.6726796153781 | etot = -17.1355937415225 +875000 ekin = 2.99029080863986 | erot = 2.74119845235593 | epot = -21.6681717382462 | etot = -15.9366824772504 +876000 ekin = 2.13275197859305 | erot = 2.233203194222 | epot = -21.6687594523732 | etot = -17.3028042795581 +877000 ekin = 1.83070162423874 | erot = 1.6010526911626 | epot = -21.6263742280813 | etot = -18.19461991268 +878000 ekin = 2.01997494895548 | erot = 2.72070409004295 | epot = -21.632105565574 | etot = -16.8914265265756 +879000 ekin = 1.43444833027133 | erot = 2.17422677437648 | epot = -21.5501867528963 | etot = -17.9415116482485 +880000 ekin = 2.09181862571921 | erot = 2.57771231025419 | epot = -21.4847603093162 | etot = -16.8152293733428 +881000 ekin = 1.54081572899847 | erot = 1.98591498012594 | epot = -21.5197472943257 | etot = -17.9930165852013 +882000 ekin = 2.2061903789583 | erot = 2.64808794630213 | epot = -21.6149395754995 | etot = -16.760661250239 +883000 ekin = 2.22398786469444 | erot = 2.23146516226547 | epot = -21.6814015671086 | etot = -17.2259485401487 +884000 ekin = 2.78668802039765 | erot = 2.10130089852047 | epot = -21.7272273228039 | etot = -16.8392384038858 +885000 ekin = 1.92361997638943 | erot = 1.77572378933155 | epot = -21.7696517903878 | etot = -18.0703080246668 +886000 ekin = 1.99836032534883 | erot = 3.11596676947403 | epot = -21.7879382713548 | etot = -16.673611176532 +887000 ekin = 1.98879909318866 | erot = 2.81589132946027 | epot = -21.7923091863043 | etot = -16.9876187636554 +888000 ekin = 1.92041141945741 | erot = 2.3252911526479 | epot = -21.8607011941373 | etot = -17.614998622032 +889000 ekin = 1.8806357075667 | erot = 2.46119753007268 | epot = -21.9506056361693 | etot = -17.6087723985299 +890000 ekin = 1.86005551534237 | erot = 2.25705356539098 | epot = -22.0523870894554 | etot = -17.9352780087221 +891000 ekin = 2.60384568426052 | erot = 2.35330960558484 | epot = -22.1900620535717 | etot = -17.2329067637263 +892000 ekin = 2.68682478776143 | erot = 2.69192226449536 | epot = -22.2913421142228 | etot = -16.9125950619661 +893000 ekin = 2.17360632388892 | erot = 2.98553431183659 | epot = -22.2913111245685 | etot = -17.132170488843 +894000 ekin = 2.52600330506545 | erot = 2.45861329518365 | epot = -22.2813523194117 | etot = -17.2967357191626 +895000 ekin = 2.51964265942842 | erot = 2.458508768977 | epot = -22.3090530666537 | etot = -17.3309016382482 +896000 ekin = 1.83970949418621 | erot = 2.7876698428861 | epot = -22.2816769795447 | etot = -17.6542976424724 +897000 ekin = 2.36177466310812 | erot = 2.0208895092276 | epot = -22.2244555724411 | etot = -17.8417914001054 +898000 ekin = 2.11475930620727 | erot = 1.90142689771282 | epot = -22.1399515435435 | etot = -18.1237653396234 +899000 ekin = 2.62628238826603 | erot = 2.33607509693707 | epot = -22.040854543184 | etot = -17.0784970579809 +900000 ekin = 2.1134311489616 | erot = 2.28923041198217 | epot = -22.042922147544 | etot = -17.6402605866003 +901000 ekin = 1.9156742929676 | erot = 1.81441237665855 | epot = -22.0776682049659 | etot = -18.3475815353397 +902000 ekin = 2.56902181313363 | erot = 2.49856756454338 | epot = -22.0065137105888 | etot = -16.9389243329118 +903000 ekin = 1.85774740371253 | erot = 2.17490444163848 | epot = -21.9440961512363 | etot = -17.9114443058853 +904000 ekin = 1.86493397406833 | erot = 2.32873873815716 | epot = -21.8931358584844 | etot = -17.6994631462589 +905000 ekin = 2.31979070947169 | erot = 2.14360558294755 | epot = -21.824385320242 | etot = -17.3609890278228 +906000 ekin = 2.49844805906095 | erot = 2.24842339845928 | epot = -21.8343155675942 | etot = -17.087444110074 +907000 ekin = 4.2050069684007 | erot = 2.50213003512293 | epot = -21.926981437738 | etot = -15.2198444342144 +908000 ekin = 3.27384188266606 | erot = 2.113986364986 | epot = -22.0851390841283 | etot = -16.6973108364762 +909000 ekin = 2.63126156907554 | erot = 1.92589592890071 | epot = -22.2067426627273 | etot = -17.649585164751 +910000 ekin = 2.59247391196527 | erot = 2.91530974700789 | epot = -22.3083595488238 | etot = -16.8005758898507 +911000 ekin = 2.58542931349158 | erot = 4.35273181589072 | epot = -22.3703725466068 | etot = -15.4322114172245 +912000 ekin = 3.05788115941417 | erot = 3.70629270837706 | epot = -22.3924331468687 | etot = -15.6282592790774 +913000 ekin = 2.82179099955174 | erot = 2.17271040546975 | epot = -22.3592523787226 | etot = -17.3647509737011 +914000 ekin = 2.15502438011904 | erot = 1.21668409626845 | epot = -22.2678100512732 | etot = -18.8961015748857 +915000 ekin = 1.59606663662058 | erot = 2.96270026674799 | epot = -22.1740650061606 | etot = -17.615298102792 +916000 ekin = 2.59113116114426 | erot = 3.74925276784446 | epot = -22.2376802645764 | etot = -15.8972963355877 +917000 ekin = 3.04931771481537 | erot = 2.87183708314021 | epot = -22.2631766381559 | etot = -16.3420218402004 +918000 ekin = 2.92188996322642 | erot = 2.63336986904281 | epot = -22.2586011448583 | etot = -16.7033413125891 +919000 ekin = 3.21078589975638 | erot = 2.75946192406924 | epot = -22.2354679015341 | etot = -16.2652200777085 +920000 ekin = 2.28588196467068 | erot = 2.37332214874002 | epot = -22.2033589800159 | etot = -17.5441548666052 +921000 ekin = 2.38962275209347 | erot = 2.43661594631483 | epot = -22.1850468087942 | etot = -17.3588081103859 +922000 ekin = 2.30444121290069 | erot = 2.41446680487179 | epot = -22.1364838134968 | etot = -17.4175757957243 +923000 ekin = 2.49328668364371 | erot = 2.66692739305866 | epot = -22.1214525565084 | etot = -16.961238479806 +924000 ekin = 1.53749552443357 | erot = 2.96826070169594 | epot = -22.0894201538095 | etot = -17.58366392768 +925000 ekin = 1.85840160112661 | erot = 1.96300614534087 | epot = -22.0261080308484 | etot = -18.2047002843809 +926000 ekin = 1.36444139420093 | erot = 2.1171911056521 | epot = -22.0105169062661 | etot = -18.5288844064131 +927000 ekin = 2.55080456695379 | erot = 2.08771192494034 | epot = -22.0296775970306 | etot = -17.3911611051365 +928000 ekin = 2.08687563155734 | erot = 2.73937352627042 | epot = -22.0655254209395 | etot = -17.2392762631117 +929000 ekin = 1.85842465674464 | erot = 1.85229951899858 | epot = -22.161879510768 | etot = -18.4511553350248 +930000 ekin = 1.98312460976539 | erot = 2.1107410982594 | epot = -22.14836282055 | etot = -18.0544971125252 +931000 ekin = 2.44403538776918 | erot = 1.87099700190232 | epot = -22.0455015122594 | etot = -17.7304691225879 +932000 ekin = 2.7450847259232 | erot = 2.34428750425033 | epot = -22.0610452671158 | etot = -16.9716730369423 +933000 ekin = 3.03611053551161 | erot = 2.51768120120295 | epot = -21.9625013660046 | etot = -16.4087096292901 +934000 ekin = 2.94656859108538 | erot = 2.48807299457996 | epot = -21.861427363924 | etot = -16.4267857782587 +935000 ekin = 2.79276097099932 | erot = 2.14683659927043 | epot = -21.8273092000012 | etot = -16.8877116297315 +936000 ekin = 2.97178317336133 | erot = 2.07585468409967 | epot = -21.8285263420326 | etot = -16.7808884845716 +937000 ekin = 3.04678623330025 | erot = 2.3469475727902 | epot = -21.7540111620946 | etot = -16.3602773560041 +938000 ekin = 2.98751343731959 | erot = 2.36094469095133 | epot = -21.6698990656412 | etot = -16.3214409373703 +939000 ekin = 2.58148991378899 | erot = 2.28540307033942 | epot = -21.641624391377 | etot = -16.7747314072486 +940000 ekin = 2.64449140269543 | erot = 2.76444805229845 | epot = -21.5519193090555 | etot = -16.1429798540616 +941000 ekin = 2.27119597888968 | erot = 2.6047011226429 | epot = -21.4613787017959 | etot = -16.5854816002633 +942000 ekin = 1.87372343217533 | erot = 2.80846718394805 | epot = -21.3627475231486 | etot = -16.6805569070252 +943000 ekin = 2.47144243861285 | erot = 2.33780411758964 | epot = -21.3635196463293 | etot = -16.5542730901269 +944000 ekin = 2.13395812695593 | erot = 1.92152946754219 | epot = -21.3250397924826 | etot = -17.2695521979844 +945000 ekin = 2.55906013749132 | erot = 2.2064112111687 | epot = -21.3688330068161 | etot = -16.6033616581561 +946000 ekin = 2.36057360323902 | erot = 2.87561909021941 | epot = -21.3642087487724 | etot = -16.128016055314 +947000 ekin = 2.0664007802554 | erot = 1.8712733843037 | epot = -21.3615863875836 | etot = -17.4239122230245 +948000 ekin = 1.84827298766581 | erot = 1.37746869479931 | epot = -21.4042186851624 | etot = -18.1784770026972 +949000 ekin = 1.76268582715986 | erot = 2.31704980534492 | epot = -21.4240851264671 | etot = -17.3443494939624 +950000 ekin = 1.71596526195605 | erot = 2.24238613701562 | epot = -21.4136184248624 | etot = -17.4552670258908 +951000 ekin = 1.97739431794919 | erot = 2.32356723589743 | epot = -21.4746626443703 | etot = -17.1737010905236 +952000 ekin = 2.93969915889367 | erot = 2.72641565709973 | epot = -21.5183559681327 | etot = -15.8522411521393 +953000 ekin = 2.94576770934606 | erot = 2.38856498634115 | epot = -21.5141407104899 | etot = -16.1798080148027 +954000 ekin = 3.09120782928501 | erot = 1.98547863545544 | epot = -21.4220978424351 | etot = -16.3454113776947 +955000 ekin = 3.57635302907509 | erot = 2.07344226252239 | epot = -21.3055276294275 | etot = -15.65573233783 +956000 ekin = 2.96199697760255 | erot = 3.68176573533001 | epot = -21.1569123839441 | etot = -14.5131496710115 +957000 ekin = 2.99343140156395 | erot = 2.6641673976979 | epot = -20.9767503534011 | etot = -15.3191515541393 +958000 ekin = 2.66519710291016 | erot = 2.94296730915348 | epot = -20.778322783175 | etot = -15.1701583711114 +959000 ekin = 1.92859078964251 | erot = 2.44737003089627 | epot = -20.7022563699757 | etot = -16.3262955494369 +960000 ekin = 1.49451727360012 | erot = 3.13583888779427 | epot = -20.7118848436939 | etot = -16.0815286822995 +961000 ekin = 1.95030797402212 | erot = 2.08601754519332 | epot = -20.7116280307748 | etot = -16.6753025115593 +962000 ekin = 2.02519672504697 | erot = 1.8993614904036 | epot = -20.7772856698007 | etot = -16.8527274543501 +963000 ekin = 1.81866098250674 | erot = 2.47413067985077 | epot = -20.8446590259958 | etot = -16.5518673636383 +964000 ekin = 2.82274927013719 | erot = 2.43518028535965 | epot = -20.9038261011269 | etot = -15.64589654563 +965000 ekin = 2.55107687208175 | erot = 2.29878175210651 | epot = -20.9717669792334 | etot = -16.1219083550452 +966000 ekin = 2.1200913755337 | erot = 2.2846988725502 | epot = -21.0606259488472 | etot = -16.6558357007633 +967000 ekin = 1.58229605946639 | erot = 3.55757301639252 | epot = -21.1224849810159 | etot = -15.982615905157 +968000 ekin = 1.95011274740584 | erot = 2.3752003899703 | epot = -21.1147445818894 | etot = -16.7894314445132 +969000 ekin = 2.19259033480515 | erot = 2.45911844664679 | epot = -21.0841141670188 | etot = -16.4324053855669 +970000 ekin = 1.87048608890169 | erot = 2.95646346755995 | epot = -21.0142741201673 | etot = -16.1873245637056 +971000 ekin = 1.950153162929 | erot = 3.0717285905854 | epot = -20.9854323440231 | etot = -15.9635505905087 +972000 ekin = 1.93197938125398 | erot = 2.56232300543577 | epot = -20.9700672251306 | etot = -16.4757648384409 +973000 ekin = 2.21536036218028 | erot = 2.92680374210101 | epot = -20.9735070987956 | etot = -15.8313429945143 +974000 ekin = 2.53787477442507 | erot = 2.68950390909793 | epot = -20.9249780227203 | etot = -15.6975993391973 +975000 ekin = 3.3832404833891 | erot = 2.33888514036507 | epot = -20.8975294326534 | etot = -15.1754038088992 +976000 ekin = 2.84644457799265 | erot = 3.11578234174529 | epot = -20.8919958508098 | etot = -14.9297689310719 +977000 ekin = 2.71728271399263 | erot = 2.50842582300821 | epot = -20.8689034899506 | etot = -15.6431949529497 +978000 ekin = 1.79447160570111 | erot = 2.0736426807417 | epot = -20.8420102217514 | etot = -16.9738959353086 +979000 ekin = 1.87121723303036 | erot = 2.21930404593537 | epot = -20.7748213462523 | etot = -16.6843000672865 +980000 ekin = 1.92329753072694 | erot = 1.58075512357095 | epot = -20.7449893755876 | etot = -17.2409367212897 +981000 ekin = 1.54378956643562 | erot = 2.05667260838343 | epot = -20.8055475552994 | etot = -17.2050853804803 +982000 ekin = 1.84106018589786 | erot = 1.96434982363189 | epot = -20.9115392638984 | etot = -17.1061292543687 +983000 ekin = 2.72419781781661 | erot = 1.79041192395563 | epot = -20.935370561762 | etot = -16.4207608199898 +984000 ekin = 3.62592878226169 | erot = 2.63360520982709 | epot = -21.0391300854773 | etot = -14.7795960933885 +985000 ekin = 2.94852029277516 | erot = 2.17123324675229 | epot = -21.210668025134 | etot = -16.0909144856065 +986000 ekin = 2.87308205004233 | erot = 2.17802315487852 | epot = -21.3375937115616 | etot = -16.2864885066408 +987000 ekin = 3.37012638403781 | erot = 2.51985184465596 | epot = -21.4043627880157 | etot = -15.514384559322 +988000 ekin = 3.46870329025365 | erot = 3.24288958557111 | epot = -21.4574256625201 | etot = -14.7458327866953 +989000 ekin = 2.84167714920458 | erot = 2.20794124486355 | epot = -21.6063889534189 | etot = -16.5567705593508 +990000 ekin = 2.79616762915596 | erot = 1.83962543905575 | epot = -21.6049428673847 | etot = -16.969149799173 +991000 ekin = 3.12376374867622 | erot = 3.19217780569165 | epot = -21.5124272449002 | etot = -15.1964856905324 +992000 ekin = 3.28266282243327 | erot = 2.63435990952508 | epot = -21.3973672594977 | etot = -15.4803445275393 +993000 ekin = 3.03845590773447 | erot = 2.22451011589011 | epot = -21.3214832241627 | etot = -16.0585172005382 +994000 ekin = 3.17417330085466 | erot = 2.79358287085479 | epot = -21.2400043434466 | etot = -15.2722481717371 +995000 ekin = 3.20646780888655 | erot = 1.72565517852613 | epot = -21.1372155372729 | etot = -16.2050925498602 +996000 ekin = 3.05109485375234 | erot = 3.18000631651671 | epot = -21.0952864235923 | etot = -14.8641852533233 +997000 ekin = 2.95625677593347 | erot = 3.15916554858247 | epot = -21.058148007987 | etot = -14.942725683471 +998000 ekin = 3.06605914614908 | erot = 1.97682176881012 | epot = -20.9834240684974 | etot = -15.9405431535382 +999000 ekin = 2.08919327368179 | erot = 2.76364485800616 | epot = -20.9705413117635 | etot = -16.1177031800756 +1000000 ekin = 2.11761701334905 | erot = 2.1409630347026 | epot = -20.9096627221725 | etot = -16.6510826741208 + 1000000 0.094116312 -1.3659956 0.059141691 -1.1745029 -3.0654283e-05 +Loop time of 43.6978 on 1 procs for 1000000 steps with 16 atoms + +Performance: 19772.150 tau/day, 22884.433 timesteps/s +98.6% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 32.769 | 32.769 | 32.769 | 0.0 | 74.99 +Bond | 0.93071 | 0.93071 | 0.93071 | 0.0 | 2.13 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.19584 | 0.19584 | 0.19584 | 0.0 | 0.45 +Output | 1e-05 | 1e-05 | 1e-05 | 0.0 | 0.00 +Modify | 9.4507 | 9.4507 | 9.4507 | 0.0 | 21.63 +Other | | 0.3515 | | | 0.80 + +Nlocal: 16 ave 16 max 16 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 116 ave 116 max 116 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 116 +Ave neighs/atom = 7.25 +Ave special neighs/atom = 3.75 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:43 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.18Jun19.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.18Jun19.duplex2.g++.4 new file mode 100644 index 0000000000..8989bce5ef --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.18Jun19.duplex2.g++.4 @@ -0,0 +1,1173 @@ +LAMMPS (18 Jun 2019) +variable number equal 2 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex2 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 16 atoms + reading velocities ... + 16 velocities + 16 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 13 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 6 = max # of special neighbors + special bonds CPU = 0.000162 secs + read_data CPU = 0.002971 secs + +set atom * mass 3.1575 + 16 settings made for mass + +group all type 1 4 +16 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna2/stk seqav ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqav 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 +pair_coeff * * oxdna2/dh 0.1 1.0 0.815 + +# NVE ensemble +#fix 1 all nve/dot +fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 ${T} 0.03 457145 angmom 10 +fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.6274 + ghost atom cutoff = 2.6274 + binsize = 1.3137, bins = 31 31 31 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna2/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 7.777 | 7.959 | 8.142 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.5358787 0.0096742456 -1.5262045 1.0127369e-05 +1000 ekin = 1.34554291364716 | erot = 2.30525041754444 | epot = -24.3924150888896 | etot = -20.741621757698 +2000 ekin = 2.15972469811184 | erot = 2.1628675965276 | epot = -24.3548203354875 | etot = -20.0322280408481 +3000 ekin = 3.26433550542939 | erot = 2.76107866472087 | epot = -24.2947953202752 | etot = -18.269381150125 +4000 ekin = 1.9203212531997 | erot = 2.133394384253 | epot = -24.234098584123 | etot = -20.1803829466703 +5000 ekin = 1.35481075814721 | erot = 2.00854026688447 | epot = -24.1768963201279 | etot = -20.8135452950963 +6000 ekin = 2.18974627635306 | erot = 1.73271671162436 | epot = -24.1096616118305 | etot = -20.1871986238531 +7000 ekin = 2.65472853187395 | erot = 1.73258720631297 | epot = -24.0561118130561 | etot = -19.6687960748691 +8000 ekin = 2.51192327964357 | erot = 2.34132844779952 | epot = -23.9708695663488 | etot = -19.1176178389058 +9000 ekin = 2.24554900802464 | erot = 2.0522939078286 | epot = -23.874757758319 | etot = -19.5769148424658 +10000 ekin = 2.36227360512089 | erot = 1.80185994066737 | epot = -23.7793375260418 | etot = -19.6152039802535 +11000 ekin = 2.03264234985168 | erot = 1.68707706801736 | epot = -23.7396221351636 | etot = -20.0199027172945 +12000 ekin = 2.66329111303325 | erot = 2.49804687909781 | epot = -23.7366995564469 | etot = -18.5753615643158 +13000 ekin = 1.89677055811531 | erot = 2.34624821263612 | epot = -23.6591067615901 | etot = -19.4160879908387 +14000 ekin = 1.91279445145792 | erot = 2.13129118502405 | epot = -23.6468743458148 | etot = -19.6027887093328 +15000 ekin = 2.41876331112169 | erot = 2.07362128417238 | epot = -23.5767792498568 | etot = -19.0843946545628 +16000 ekin = 2.76615310647131 | erot = 1.19495009524763 | epot = -23.4862363509196 | etot = -19.5251331492006 +17000 ekin = 2.45632569069911 | erot = 2.37627186077148 | epot = -23.500787861849 | etot = -18.6681903103784 +18000 ekin = 2.18348858414473 | erot = 2.46933014500077 | epot = -23.5223047738331 | etot = -18.8694860446876 +19000 ekin = 2.2074746303434 | erot = 2.45349372324724 | epot = -23.4618353655003 | etot = -18.8008670119096 +20000 ekin = 2.06964129991908 | erot = 1.80832666230414 | epot = -23.4930879797962 | etot = -19.615120017573 +21000 ekin = 2.26572194434983 | erot = 2.76680470094409 | epot = -23.5023070260553 | etot = -18.4697803807614 +22000 ekin = 2.69295306575102 | erot = 1.86984875574017 | epot = -23.4463493063166 | etot = -18.8835474848254 +23000 ekin = 1.99930153068661 | erot = 2.27735339437466 | epot = -23.3493214662276 | etot = -19.0726665411663 +24000 ekin = 2.20679650752062 | erot = 2.98147599881873 | epot = -23.273517698415 | etot = -18.0852451920757 +25000 ekin = 2.28085541692287 | erot = 2.99165466281124 | epot = -23.2072100929465 | etot = -17.9347000132124 +26000 ekin = 1.9530124305314 | erot = 2.81680126246586 | epot = -23.0636678500934 | etot = -18.2938541570962 +27000 ekin = 1.96948983508855 | erot = 2.69266617300682 | epot = -22.9870601707012 | etot = -18.3249041626058 +28000 ekin = 2.02061868464074 | erot = 2.37038530969117 | epot = -22.9383598315964 | etot = -18.5473558372645 +29000 ekin = 2.51387846128098 | erot = 2.0265039132053 | epot = -22.888959880923 | etot = -18.3485775064367 +30000 ekin = 1.95889729807242 | erot = 2.1170713545074 | epot = -22.7896312662562 | etot = -18.7136626136764 +31000 ekin = 1.81775203419098 | erot = 2.326796842935 | epot = -22.7561124537192 | etot = -18.6115635765932 +32000 ekin = 1.87947265787065 | erot = 2.0009346769358 | epot = -22.8533570528062 | etot = -18.9729497179997 +33000 ekin = 1.77435214491107 | erot = 1.82826131933673 | epot = -22.8632647352802 | etot = -19.2606512710324 +34000 ekin = 2.27098719472917 | erot = 3.11275511420439 | epot = -22.9527052663856 | etot = -17.5689629574521 +35000 ekin = 2.88921171289845 | erot = 1.82538384737236 | epot = -23.0316569923336 | etot = -18.3170614320628 +36000 ekin = 2.40471013682393 | erot = 2.59817148723643 | epot = -23.1277697887139 | etot = -18.1248881646536 +37000 ekin = 2.23499312928139 | erot = 1.74662115184433 | epot = -23.1542126827759 | etot = -19.1725984016501 +38000 ekin = 2.13875747252781 | erot = 3.07733571118648 | epot = -23.0916051545794 | etot = -17.8755119708651 +39000 ekin = 2.08901196654187 | erot = 2.81975762995374 | epot = -23.0796147800379 | etot = -18.1708451835423 +40000 ekin = 2.95155149177527 | erot = 2.19459039829335 | epot = -23.141500571363 | etot = -17.9953586812944 +41000 ekin = 2.49235596566196 | erot = 3.45295839915509 | epot = -23.115526015811 | etot = -17.1702116509939 +42000 ekin = 2.58401591894786 | erot = 3.0976076851145 | epot = -23.0181097727229 | etot = -17.3364861686605 +43000 ekin = 2.17593293893362 | erot = 2.65403748718844 | epot = -22.8962504257564 | etot = -18.0662799996343 +44000 ekin = 2.34068034665607 | erot = 3.294882771572 | epot = -22.8143844644656 | etot = -17.1788213462375 +45000 ekin = 1.87200112415306 | erot = 3.49863859200052 | epot = -22.6989374637074 | etot = -17.3282977475538 +46000 ekin = 2.60943921333194 | erot = 2.23170007842725 | epot = -22.5884035122493 | etot = -17.7472642204901 +47000 ekin = 1.89594756436345 | erot = 3.4002587629387 | epot = -22.4938472923117 | etot = -17.1976409650096 +48000 ekin = 2.49339593279701 | erot = 2.5104785556399 | epot = -22.5372062210456 | etot = -17.5333317326087 +49000 ekin = 3.2041407554348 | erot = 2.17669016194865 | epot = -22.5688036423094 | etot = -17.1879727249259 +50000 ekin = 2.93024070185999 | erot = 1.55416219951966 | epot = -22.6087903765995 | etot = -18.1243874752199 +51000 ekin = 2.8585759501124 | erot = 2.69193261792584 | epot = -22.6228353253324 | etot = -17.0723267572942 +52000 ekin = 2.3079418078843 | erot = 1.84260643306147 | epot = -22.6230480697441 | etot = -18.4724998287983 +53000 ekin = 3.1803685919024 | erot = 1.67451273370508 | epot = -22.6834814309773 | etot = -17.8286001053698 +54000 ekin = 2.6151376953128 | erot = 1.96091197875017 | epot = -22.7484551927013 | etot = -18.1724055186384 +55000 ekin = 3.1639577845443 | erot = 2.86286196426802 | epot = -22.7917236196438 | etot = -16.7649038708315 +56000 ekin = 2.52994034294643 | erot = 3.05544364249365 | epot = -22.7651844773103 | etot = -17.1798004918702 +57000 ekin = 2.40889871674401 | erot = 3.4525690879514 | epot = -22.7113139496974 | etot = -16.849846145002 +58000 ekin = 1.9363727739706 | erot = 2.52762778976703 | epot = -22.6468058892224 | etot = -18.1828053254848 +59000 ekin = 2.55505415922972 | erot = 3.52385701835933 | epot = -22.6037443858311 | etot = -16.5248332082421 +60000 ekin = 2.80945252332612 | erot = 2.88606183204889 | epot = -22.5227874119079 | etot = -16.8272730565329 +61000 ekin = 2.69750183117722 | erot = 2.55373633146433 | epot = -22.4306469225965 | etot = -17.1794087599549 +62000 ekin = 2.74494354639602 | erot = 2.23074517653766 | epot = -22.3675792436719 | etot = -17.3918905207383 +63000 ekin = 2.66335513293138 | erot = 2.46159865380861 | epot = -22.3527707145482 | etot = -17.2278169278082 +64000 ekin = 2.12832019835147 | erot = 2.78772793164811 | epot = -22.3048690294469 | etot = -17.3888208994473 +65000 ekin = 1.88429801911228 | erot = 2.70719871478483 | epot = -22.3342736701749 | etot = -17.7427769362778 +66000 ekin = 2.77106091929282 | erot = 1.94126620531915 | epot = -22.338257942783 | etot = -17.625930818171 +67000 ekin = 2.53561386235746 | erot = 2.45901054739082 | epot = -22.3780784743028 | etot = -17.3834540645545 +68000 ekin = 2.9678648663671 | erot = 1.95502711706149 | epot = -22.4420512915713 | etot = -17.5191593081427 +69000 ekin = 2.61501630036274 | erot = 2.2429513448561 | epot = -22.3607835407198 | etot = -17.502815895501 +70000 ekin = 2.41492598760663 | erot = 2.80885610657203 | epot = -22.2905725083407 | etot = -17.066790414162 +71000 ekin = 2.65062529541957 | erot = 2.88868401392431 | epot = -22.2951070257787 | etot = -16.7557977164349 +72000 ekin = 2.93273744051009 | erot = 2.82552508252073 | epot = -22.4016757930526 | etot = -16.6434132700218 +73000 ekin = 2.18922665452238 | erot = 3.03559183860538 | epot = -22.4509770394845 | etot = -17.2261585463568 +74000 ekin = 2.16074843540078 | erot = 2.83668185121384 | epot = -22.4374624006144 | etot = -17.4400321139998 +75000 ekin = 1.52329638473031 | erot = 1.91520672578907 | epot = -22.5623153080324 | etot = -19.123812197513 +76000 ekin = 1.89250964827726 | erot = 2.83358650938892 | epot = -22.6698326202442 | etot = -17.943736462578 +77000 ekin = 2.82066630152179 | erot = 3.19779433197964 | epot = -22.7402096770599 | etot = -16.7217490435584 +78000 ekin = 2.42603824235662 | erot = 2.82319136688957 | epot = -22.7334053911689 | etot = -17.4841757819227 +79000 ekin = 2.1571494738421 | erot = 1.67722302323495 | epot = -22.7616861631187 | etot = -18.9273136660417 +80000 ekin = 2.3760789053548 | erot = 2.58372913427157 | epot = -22.6889139769023 | etot = -17.729105937276 +81000 ekin = 2.73468961033338 | erot = 1.92748741387075 | epot = -22.6388260929897 | etot = -17.9766490687856 +82000 ekin = 1.90565370838817 | erot = 1.71715050303634 | epot = -22.5547415381056 | etot = -18.9319373266811 +83000 ekin = 1.63698443616271 | erot = 1.88092293220519 | epot = -22.4792739412377 | etot = -18.9613665728698 +84000 ekin = 1.65571812906993 | erot = 2.10290321918187 | epot = -22.4031972735297 | etot = -18.6445759252779 +85000 ekin = 2.40863681830855 | erot = 2.04741059095057 | epot = -22.321221903585 | etot = -17.8651744943259 +86000 ekin = 2.50560893716733 | erot = 1.80624308622105 | epot = -22.3789065133115 | etot = -18.0670544899231 +87000 ekin = 2.13576456371582 | erot = 1.97115993651017 | epot = -22.4335511413526 | etot = -18.3266266411266 +88000 ekin = 1.74897318407528 | erot = 2.37233945814529 | epot = -22.4142028246849 | etot = -18.2928901824643 +89000 ekin = 1.85559683216276 | erot = 3.29559734355419 | epot = -22.4519626048678 | etot = -17.3007684291509 +90000 ekin = 2.22181579992018 | erot = 2.33948779846394 | epot = -22.5289826258985 | etot = -17.9676790275144 +91000 ekin = 2.40596540834273 | erot = 3.11545124680293 | epot = -22.4975752624166 | etot = -16.9761586072709 +92000 ekin = 2.6773157744569 | erot = 3.00279439655287 | epot = -22.4834827179575 | etot = -16.8033725469477 +93000 ekin = 3.0427813598525 | erot = 3.03722776158512 | epot = -22.4121259471479 | etot = -16.3321168257103 +94000 ekin = 3.20507830840023 | erot = 1.86440047317737 | epot = -22.5079833350679 | etot = -17.4385045534903 +95000 ekin = 3.4839955648833 | erot = 2.87934575393031 | epot = -22.5675869456428 | etot = -16.2042456268292 +96000 ekin = 2.8873631080951 | erot = 2.38554372248299 | epot = -22.5453635283434 | etot = -17.2724566977653 +97000 ekin = 1.92899149350272 | erot = 2.09886479790579 | epot = -22.5208382020819 | etot = -18.4929819106733 +98000 ekin = 2.21420868967462 | erot = 3.66528252896999 | epot = -22.4426781355708 | etot = -16.5631869169262 +99000 ekin = 1.98238051924192 | erot = 2.77358159119584 | epot = -22.3579409961467 | etot = -17.6019788857089 +100000 ekin = 1.80278462349605 | erot = 2.65457154995031 | epot = -22.2926900475079 | etot = -17.8353338740616 +101000 ekin = 2.14042196591663 | erot = 2.38610603254675 | epot = -22.2789462117326 | etot = -17.7524182132692 +102000 ekin = 1.54923043145398 | erot = 2.30485616158943 | epot = -22.27519637673 | etot = -18.4211097836866 +103000 ekin = 1.66618004359352 | erot = 2.82192794888076 | epot = -22.3284746660305 | etot = -17.8403666735562 +104000 ekin = 1.8840390723585 | erot = 3.37607054348826 | epot = -22.4068162519772 | etot = -17.1467066361304 +105000 ekin = 2.08970806137592 | erot = 2.01278733908098 | epot = -22.450865561264 | etot = -18.3483701608071 +106000 ekin = 2.87186619049714 | erot = 1.95029477179727 | epot = -22.46479383237 | etot = -17.6426328700756 +107000 ekin = 2.28516102595382 | erot = 1.55115426482475 | epot = -22.420448971169 | etot = -18.5841336803904 +108000 ekin = 2.4440862469061 | erot = 1.71323205815914 | epot = -22.4934628688132 | etot = -18.336144563748 +109000 ekin = 2.33376449416318 | erot = 2.92962175925398 | epot = -22.4792154966925 | etot = -17.2158292432753 +110000 ekin = 2.7815613020599 | erot = 2.36483486971455 | epot = -22.4384263756784 | etot = -17.2920302039039 +111000 ekin = 2.32472851347632 | erot = 2.09554567134105 | epot = -22.3756448055424 | etot = -17.955370620725 +112000 ekin = 2.91126509700492 | erot = 1.8278781240038 | epot = -22.2278235937356 | etot = -17.4886803727269 +113000 ekin = 2.82522334536064 | erot = 1.67936756938672 | epot = -22.2030639545535 | etot = -17.6984730398062 +114000 ekin = 3.42964629994365 | erot = 2.67287683722422 | epot = -22.3274259722919 | etot = -16.224902835124 +115000 ekin = 3.0542495603856 | erot = 1.72370226125566 | epot = -22.3530732875163 | etot = -17.575121465875 +116000 ekin = 3.19934505541307 | erot = 3.20304074939432 | epot = -22.4112422200445 | etot = -16.0088564152371 +117000 ekin = 3.03942349360439 | erot = 2.40720645224432 | epot = -22.3646852618703 | etot = -16.9180553160216 +118000 ekin = 3.21704225120818 | erot = 1.46425401673931 | epot = -22.2864155249032 | etot = -17.6051192569557 +119000 ekin = 2.33989996826882 | erot = 3.07668030790319 | epot = -22.2283862990246 | etot = -16.8118060228526 +120000 ekin = 1.93772242476321 | erot = 2.20130457047854 | epot = -22.1620199969907 | etot = -18.022993001749 +121000 ekin = 1.94013950333198 | erot = 3.08987281123525 | epot = -22.1565667857742 | etot = -17.126554471207 +122000 ekin = 1.68663003450368 | erot = 1.73461876453175 | epot = -22.2565715090021 | etot = -18.8353227099667 +123000 ekin = 1.72841976989173 | erot = 2.32750063038672 | epot = -22.3665160016578 | etot = -18.3105956013793 +124000 ekin = 2.73468934475335 | erot = 1.93313584543739 | epot = -22.378088078826 | etot = -17.7102628886353 +125000 ekin = 2.77507735763211 | erot = 1.95244582221334 | epot = -22.3863676939847 | etot = -17.6588445141392 +126000 ekin = 2.04549959008918 | erot = 1.485897173428 | epot = -22.4226219879524 | etot = -18.8912252244352 +127000 ekin = 1.86410777734907 | erot = 1.58829497411524 | epot = -22.4027380289015 | etot = -18.9503352774372 +128000 ekin = 1.63329448006254 | erot = 1.88032753965974 | epot = -22.3918784566533 | etot = -18.8782564369311 +129000 ekin = 2.51522192674941 | erot = 2.38822614049102 | epot = -22.396225517968 | etot = -17.4927774507275 +130000 ekin = 1.61191166117177 | erot = 2.81688343133435 | epot = -22.341565060394 | etot = -17.9127699678878 +131000 ekin = 2.29569747740708 | erot = 2.2886876976091 | epot = -22.2184139794107 | etot = -17.6340288043945 +132000 ekin = 2.97393694467802 | erot = 2.3613525440602 | epot = -22.1410658382525 | etot = -16.8057763495143 +133000 ekin = 2.01357676743257 | erot = 2.125828419273 | epot = -22.1312019600638 | etot = -17.9917967733582 +134000 ekin = 1.56048037412857 | erot = 2.84208065022547 | epot = -22.0682869067536 | etot = -17.6657258823995 +135000 ekin = 1.79811942319758 | erot = 2.40075843487508 | epot = -22.0853555614258 | etot = -17.8864777033532 +136000 ekin = 1.63631696233012 | erot = 2.13166656554854 | epot = -22.0879615470249 | etot = -18.3199780191463 +137000 ekin = 2.36040439516093 | erot = 1.93785486632901 | epot = -22.1234845924018 | etot = -17.8252253309118 +138000 ekin = 2.94591421775872 | erot = 1.58866111192914 | epot = -22.1783168558241 | etot = -17.6437415261363 +139000 ekin = 3.17560544591524 | erot = 2.24933296614107 | epot = -22.2966418842012 | etot = -16.8717034721449 +140000 ekin = 2.24781162873235 | erot = 3.05934139328612 | epot = -22.4681108223249 | etot = -17.1609578003064 +141000 ekin = 1.89078628042285 | erot = 3.13246933186326 | epot = -22.730922227649 | etot = -17.7076666153629 +142000 ekin = 2.51033894675651 | erot = 2.4942894309123 | epot = -22.8404165502847 | etot = -17.8357881726159 +143000 ekin = 2.40438807844298 | erot = 2.71461817456284 | epot = -22.8207220890738 | etot = -17.7017158360679 +144000 ekin = 1.9307425487964 | erot = 2.67760329085926 | epot = -22.6973757396236 | etot = -18.0890298999679 +145000 ekin = 1.82681171280412 | erot = 1.73674169257736 | epot = -22.6628534675149 | etot = -19.0993000621335 +146000 ekin = 2.42423538163981 | erot = 2.0908776294658 | epot = -22.6072904345337 | etot = -18.0921774234281 +147000 ekin = 1.44607209743073 | erot = 1.8801263906251 | epot = -22.5001275476876 | etot = -19.1739290596318 +148000 ekin = 1.9349809420382 | erot = 2.57774390934154 | epot = -22.4721664357448 | etot = -17.9594415843651 +149000 ekin = 2.02370265642699 | erot = 3.3179576458013 | epot = -22.3745153112138 | etot = -17.0328550089855 +150000 ekin = 2.48124469844233 | erot = 2.68185291250579 | epot = -22.1950329772129 | etot = -17.0319353662648 +151000 ekin = 2.76319440452884 | erot = 1.87355938382631 | epot = -21.986630645846 | etot = -17.3498768574909 +152000 ekin = 2.77453107952051 | erot = 1.77016628972892 | epot = -21.7977108098427 | etot = -17.2530134405933 +153000 ekin = 3.08827014622555 | erot = 1.80976617511255 | epot = -21.6910123469878 | etot = -16.7929760256497 +154000 ekin = 2.32051051770812 | erot = 2.18004857730092 | epot = -21.6406733490634 | etot = -17.1401142540543 +155000 ekin = 1.95766873014157 | erot = 2.67064554154836 | epot = -21.7315745360126 | etot = -17.1032602643227 +156000 ekin = 2.69830438989808 | erot = 2.24987636164771 | epot = -21.7962907570244 | etot = -16.8481100054786 +157000 ekin = 3.89340900899948 | erot = 2.73733315325155 | epot = -21.8437967078712 | etot = -15.2130545456202 +158000 ekin = 2.84737207100033 | erot = 2.70157958556583 | epot = -21.878244439129 | etot = -16.3292927825628 +159000 ekin = 3.1312088996125 | erot = 2.65375527842548 | epot = -21.8350703791794 | etot = -16.0501062011414 +160000 ekin = 2.54316260055464 | erot = 3.27950281054041 | epot = -21.8888467298127 | etot = -16.0661813187176 +161000 ekin = 2.49549109190181 | erot = 2.45028506429479 | epot = -21.8585593359585 | etot = -16.9127831797619 +162000 ekin = 3.05200272259994 | erot = 2.59164651185653 | epot = -21.8439750046483 | etot = -16.2003257701918 +163000 ekin = 3.30374280597553 | erot = 2.24193960212662 | epot = -21.8717863279577 | etot = -16.3261039198555 +164000 ekin = 3.53081155329031 | erot = 2.22419322011391 | epot = -21.8162094860939 | etot = -16.0612047126897 +165000 ekin = 2.48919804649027 | erot = 2.59105984700639 | epot = -21.7395563276218 | etot = -16.6592984341251 +166000 ekin = 2.14880495285182 | erot = 3.05770380831398 | epot = -21.6850566092694 | etot = -16.4785478481036 +167000 ekin = 2.78181890034675 | erot = 2.90402826001928 | epot = -21.5971987360122 | etot = -15.9113515756462 +168000 ekin = 1.74726050172142 | erot = 2.76898886506121 | epot = -21.490566893224 | etot = -16.9743175264414 +169000 ekin = 1.8134289785439 | erot = 2.45780601602371 | epot = -21.4680710936728 | etot = -17.1968360991052 +170000 ekin = 1.69364478039988 | erot = 2.87928997590297 | epot = -21.4668806356843 | etot = -16.8939458793814 +171000 ekin = 2.14879448642638 | erot = 1.61442218455815 | epot = -21.3172106430715 | etot = -17.553993972087 +172000 ekin = 1.68431962963431 | erot = 2.36087816720612 | epot = -21.1539793618528 | etot = -17.1087815650124 +173000 ekin = 2.05784071815669 | erot = 2.17142592689102 | epot = -21.0926393885011 | etot = -16.8633727434534 +174000 ekin = 2.49611606122761 | erot = 3.09665692560806 | epot = -20.9460348670979 | etot = -15.3532618802622 +175000 ekin = 2.61673440848865 | erot = 2.88720331620426 | epot = -20.8525764091519 | etot = -15.348638684459 +176000 ekin = 2.16190213742438 | erot = 2.672518464664 | epot = -20.8442274508468 | etot = -16.0098068487584 +177000 ekin = 2.83236394902013 | erot = 2.81489135382763 | epot = -20.925759607446 | etot = -15.2785043045983 +178000 ekin = 3.17804494293424 | erot = 1.88346790512585 | epot = -21.0677853312893 | etot = -16.0062724832292 +179000 ekin = 2.33267448424065 | erot = 2.85731052069525 | epot = -21.1181390109479 | etot = -15.928154006012 +180000 ekin = 2.39061531304011 | erot = 2.93791308776 | epot = -21.1146449531392 | etot = -15.786116552339 +181000 ekin = 2.79990361156737 | erot = 3.28891520287386 | epot = -21.0834365456108 | etot = -14.9946177311695 +182000 ekin = 3.02616507870526 | erot = 2.3341432703009 | epot = -21.0600545808659 | etot = -15.6997462318597 +183000 ekin = 2.45290144562467 | erot = 2.21141617846262 | epot = -20.911866387917 | etot = -16.2475487638297 +184000 ekin = 2.56560515060991 | erot = 2.7739810551646 | epot = -20.6989716212004 | etot = -15.3593854154259 +185000 ekin = 2.17586139274635 | erot = 1.95913868179524 | epot = -20.5985322435751 | etot = -16.4635321690335 +186000 ekin = 2.07303044902321 | erot = 3.15122816264525 | epot = -20.4965070011281 | etot = -15.2722483894597 +187000 ekin = 2.44319481307615 | erot = 1.92784212082443 | epot = -20.5124982035642 | etot = -16.1414612696636 +188000 ekin = 2.28870879542405 | erot = 2.8871121346017 | epot = -20.6323506293031 | etot = -15.4565296992773 +189000 ekin = 1.68047280237829 | erot = 3.05535775765803 | epot = -20.6378101864803 | etot = -15.901979626444 +190000 ekin = 1.97184665786397 | erot = 2.95271452778009 | epot = -20.6376534135265 | etot = -15.7130922278825 +191000 ekin = 2.30626539196432 | erot = 2.64854814117512 | epot = -20.6037323569656 | etot = -15.6489188238262 +192000 ekin = 3.54976671698926 | erot = 2.91090725702116 | epot = -20.5525508832509 | etot = -14.0918769092405 +193000 ekin = 2.63938438600422 | erot = 3.14409581682352 | epot = -20.5892132844066 | etot = -14.8057330815789 +194000 ekin = 2.67903757365037 | erot = 2.30768318132376 | epot = -20.4753987179501 | etot = -15.488677962976 +195000 ekin = 1.89257615363314 | erot = 2.64508051866103 | epot = -20.4197880125065 | etot = -15.8821313402123 +196000 ekin = 2.29151017050607 | erot = 2.32636787964875 | epot = -20.4440761857987 | etot = -15.8261981356438 +197000 ekin = 2.48344018982905 | erot = 2.5654400941963 | epot = -20.516126938087 | etot = -15.4672466540616 +198000 ekin = 2.01386156849612 | erot = 1.52779840514975 | epot = -20.537160292649 | etot = -16.9955003190031 +199000 ekin = 1.50729232131931 | erot = 2.19878124720506 | epot = -20.5584754599868 | etot = -16.8524018914625 +200000 ekin = 1.64236235330806 | erot = 2.46736341802316 | epot = -20.5387924113648 | etot = -16.4290666400336 +201000 ekin = 2.627066472214 | erot = 2.61321940355396 | epot = -20.6089911163939 | etot = -15.3687052406259 +202000 ekin = 2.3129503751722 | erot = 2.54874856259559 | epot = -20.6732219111123 | etot = -15.8115229733445 +203000 ekin = 1.63961009223968 | erot = 2.10835750593015 | epot = -20.7002051999767 | etot = -16.9522376018069 +204000 ekin = 2.0558049009161 | erot = 1.9161072834091 | epot = -20.8154459612946 | etot = -16.8435337769694 +205000 ekin = 3.04603860094189 | erot = 3.24233043438682 | epot = -20.9297600758299 | etot = -14.6413910405012 +206000 ekin = 2.56775422508359 | erot = 2.20992928465512 | epot = -21.0192669133083 | etot = -16.2415834035696 +207000 ekin = 3.46597997409567 | erot = 2.48427015330086 | epot = -21.151399026488 | etot = -15.2011488990915 +208000 ekin = 2.51159742060494 | erot = 2.22948191756652 | epot = -21.2942477400986 | etot = -16.5531684019271 +209000 ekin = 3.78908644724162 | erot = 2.17660742759513 | epot = -21.4499700336111 | etot = -15.4842761587743 +210000 ekin = 3.03133642129733 | erot = 2.21595982730352 | epot = -21.5648709610245 | etot = -16.3175747124237 +211000 ekin = 1.63075564056512 | erot = 2.12650387194819 | epot = -21.6099552204253 | etot = -17.852695707912 +212000 ekin = 2.67694215598975 | erot = 2.47186432110288 | epot = -21.8481434074352 | etot = -16.6993369303425 +213000 ekin = 2.70688282449408 | erot = 1.96666534072978 | epot = -22.1170796448084 | etot = -17.4435314795845 +214000 ekin = 2.88993887341392 | erot = 3.16392577542175 | epot = -22.1689844550676 | etot = -16.1151198062319 +215000 ekin = 2.59587305508913 | erot = 1.84775314628517 | epot = -22.0799472955547 | etot = -17.6363210941804 +216000 ekin = 2.59710486720184 | erot = 2.79170232594871 | epot = -22.123050002636 | etot = -16.7342428094855 +217000 ekin = 2.50043297628753 | erot = 1.89569946865143 | epot = -22.2232445790842 | etot = -17.8271121341452 +218000 ekin = 2.42608117861514 | erot = 2.42380011003409 | epot = -22.2442965405807 | etot = -17.3944152519314 +219000 ekin = 2.31038806457503 | erot = 2.64910389607574 | epot = -22.2862511100887 | etot = -17.3267591494379 +220000 ekin = 1.69989575631519 | erot = 2.34717348369245 | epot = -22.2936253261379 | etot = -18.2465560861303 +221000 ekin = 2.0597604328414 | erot = 2.4617257870959 | epot = -22.2693428350923 | etot = -17.747856615155 +222000 ekin = 1.56778478035701 | erot = 2.12765432596982 | epot = -22.1639011265163 | etot = -18.4684620201895 +223000 ekin = 1.84761048251748 | erot = 1.88006246465219 | epot = -22.0932628941083 | etot = -18.3655899469387 +224000 ekin = 2.59436846043989 | erot = 2.94714248251079 | epot = -22.1101977210218 | etot = -16.5686867780711 +225000 ekin = 3.30446830369106 | erot = 2.86069163428051 | epot = -22.1130335717329 | etot = -15.9478736337614 +226000 ekin = 3.03148439961004 | erot = 2.0857715841185 | epot = -22.1515480756285 | etot = -17.0342920918999 +227000 ekin = 2.52473737037052 | erot = 3.1515233037479 | epot = -22.2272979755786 | etot = -16.5510373014602 +228000 ekin = 2.32773029487822 | erot = 2.67887550863523 | epot = -22.3289846157579 | etot = -17.3223788122445 +229000 ekin = 2.908632187774 | erot = 2.89972099244786 | epot = -22.4590990625921 | etot = -16.6507458823703 +230000 ekin = 2.30901008738396 | erot = 3.48892218468534 | epot = -22.5811133380347 | etot = -16.7831810659654 +231000 ekin = 2.09445974553368 | erot = 3.10137653837903 | epot = -22.6273628788262 | etot = -17.4315265949135 +232000 ekin = 2.11347252785341 | erot = 1.99214840222577 | epot = -22.6148559367411 | etot = -18.5092350066619 +233000 ekin = 2.31469131808302 | erot = 2.82702779723524 | epot = -22.573468078272 | etot = -17.4317489629538 +234000 ekin = 2.08691986790862 | erot = 2.09006771152617 | epot = -22.5768924885421 | etot = -18.3999049091073 +235000 ekin = 2.43602788311011 | erot = 2.79756094595935 | epot = -22.5841308018507 | etot = -17.3505419727812 +236000 ekin = 2.93232983655883 | erot = 3.05945149934941 | epot = -22.5011281720659 | etot = -16.5093468361576 +237000 ekin = 3.2236915032749 | erot = 3.26810349425041 | epot = -22.3869936414794 | etot = -15.8951986439541 +238000 ekin = 2.4674995923353 | erot = 2.31630563795609 | epot = -22.3210409459325 | etot = -17.5372357156411 +239000 ekin = 2.10887317283391 | erot = 2.47562990634415 | epot = -22.3008221039947 | etot = -17.7163190248166 +240000 ekin = 1.76092230208337 | erot = 2.62077674301801 | epot = -22.2503883436816 | etot = -17.8686892985802 +241000 ekin = 1.93966929781469 | erot = 1.41063904300121 | epot = -22.2367099354244 | etot = -18.8864015946085 +242000 ekin = 3.03220831764684 | erot = 2.02809667614523 | epot = -22.2529237351145 | etot = -17.1926187413224 +243000 ekin = 2.84396619393303 | erot = 1.7910064306681 | epot = -22.2768680265869 | etot = -17.6418954019858 +244000 ekin = 1.94630661585721 | erot = 2.3722540427007 | epot = -22.2272698315535 | etot = -17.9087091729956 +245000 ekin = 2.21268964174709 | erot = 2.75899365563147 | epot = -22.1926413343766 | etot = -17.2209580369981 +246000 ekin = 2.07547606015104 | erot = 2.22089229769683 | epot = -22.119471822751 | etot = -17.8231034649032 +247000 ekin = 1.58341517009487 | erot = 3.06778333448391 | epot = -22.0033087190277 | etot = -17.3521102144489 +248000 ekin = 2.1365138975527 | erot = 3.53502738921423 | epot = -21.8495423719646 | etot = -16.1780010851977 +249000 ekin = 2.17149547481658 | erot = 3.29316066315612 | epot = -21.813933670884 | etot = -16.3492775329113 +250000 ekin = 2.39365756609179 | erot = 2.39580124119371 | epot = -21.767733544404 | etot = -16.9782747371185 +251000 ekin = 1.2828204065042 | erot = 2.24293125468609 | epot = -21.7209613352709 | etot = -18.1952096740806 +252000 ekin = 1.76792385357404 | erot = 2.13774913157991 | epot = -21.715743646839 | etot = -17.8100706616851 +253000 ekin = 2.15844787240193 | erot = 2.59910839140098 | epot = -21.6939194867273 | etot = -16.9363632229244 +254000 ekin = 2.46988601582316 | erot = 1.99393049965303 | epot = -21.6738244724958 | etot = -17.2100079570196 +255000 ekin = 2.31014544453096 | erot = 2.03140480982291 | epot = -21.6888108217887 | etot = -17.3472605674348 +256000 ekin = 2.90570988017011 | erot = 2.61779108741197 | epot = -21.6304219101588 | etot = -16.1069209425767 +257000 ekin = 2.87227426842454 | erot = 2.08598550349753 | epot = -21.5998306482426 | etot = -16.6415708763206 +258000 ekin = 2.06365418401471 | erot = 2.33103720962373 | epot = -21.5019981919811 | etot = -17.1073067983427 +259000 ekin = 2.23106413601668 | erot = 2.88992031738565 | epot = -21.4929751490585 | etot = -16.3719906956562 +260000 ekin = 2.49064109684832 | erot = 2.38083177290805 | epot = -21.4659963710747 | etot = -16.5945235013183 +261000 ekin = 2.09140199827797 | erot = 2.40209752473156 | epot = -21.4076397934529 | etot = -16.9141402704433 +262000 ekin = 2.36091906713393 | erot = 2.66652490187927 | epot = -21.359937125592 | etot = -16.3324931565788 +263000 ekin = 2.2112169796158 | erot = 2.73059503173094 | epot = -21.4187723839513 | etot = -16.4769603726046 +264000 ekin = 2.28961718487933 | erot = 2.75455515229635 | epot = -21.370776058554 | etot = -16.3266037213783 +265000 ekin = 1.71596203334806 | erot = 1.76104932073225 | epot = -21.2034176623527 | etot = -17.7264063082724 +266000 ekin = 2.51424635704546 | erot = 2.09488481391075 | epot = -21.0818656942669 | etot = -16.4727345233107 +267000 ekin = 2.81393895925601 | erot = 2.14232705328249 | epot = -21.1259701200622 | etot = -16.1697041075237 +268000 ekin = 3.10191854871686 | erot = 2.80451383793942 | epot = -21.0933882633302 | etot = -15.1869558766739 +269000 ekin = 3.52550118014125 | erot = 2.35973600910593 | epot = -21.0585255577117 | etot = -15.1732883684645 +270000 ekin = 3.50731584216641 | erot = 1.86855463358785 | epot = -21.093710946541 | etot = -15.7178404707867 +271000 ekin = 3.5675331453682 | erot = 2.0823459971557 | epot = -21.1717850302959 | etot = -15.521905887772 +272000 ekin = 2.43382567191708 | erot = 3.09591378837425 | epot = -21.2584464912718 | etot = -15.7287070309805 +273000 ekin = 2.38177594135517 | erot = 3.14028416008422 | epot = -21.3418702267283 | etot = -15.8198101252889 +274000 ekin = 2.46408091312732 | erot = 2.01407385193325 | epot = -21.3513679347441 | etot = -16.8732131696836 +275000 ekin = 2.45653813926169 | erot = 3.06780010281641 | epot = -21.3769507768006 | etot = -15.8526125347225 +276000 ekin = 2.79508720985829 | erot = 2.87011619931109 | epot = -21.3368600634473 | etot = -15.671656654278 +277000 ekin = 2.21394865880382 | erot = 2.19504097967885 | epot = -21.2606836087454 | etot = -16.8516939702627 +278000 ekin = 2.75723780567064 | erot = 3.25107227641375 | epot = -21.1755556732391 | etot = -15.1672455911547 +279000 ekin = 2.50738352588257 | erot = 1.80312795092014 | epot = -21.119949297869 | etot = -16.8094378210662 +280000 ekin = 2.35419479075042 | erot = 1.7566104351529 | epot = -21.0612865360217 | etot = -16.9504813101184 +281000 ekin = 2.54091624756361 | erot = 2.29354970120309 | epot = -21.0950091005497 | etot = -16.260543151783 +282000 ekin = 2.99712896075656 | erot = 2.42094408338315 | epot = -21.2220089565004 | etot = -15.8039359123607 +283000 ekin = 2.56696810638689 | erot = 2.10068113035835 | epot = -21.403161576838 | etot = -16.7355123400928 +284000 ekin = 2.50149529685552 | erot = 3.12894850572552 | epot = -21.5256946024495 | etot = -15.8952507998684 +285000 ekin = 2.42104861452631 | erot = 1.7773884250687 | epot = -21.6343236201921 | etot = -17.4358865805971 +286000 ekin = 1.95703367775988 | erot = 2.02947038358402 | epot = -21.6777606373854 | etot = -17.6912565760415 +287000 ekin = 2.563069553437 | erot = 2.57822888294094 | epot = -21.7096788412169 | etot = -16.568380404839 +288000 ekin = 2.18408141161779 | erot = 1.69724000161796 | epot = -21.6059228036045 | etot = -17.7246013903687 +289000 ekin = 2.32975723406079 | erot = 1.67288237726622 | epot = -21.4690249265465 | etot = -17.4663853152195 +290000 ekin = 2.22773933829104 | erot = 2.00568808096403 | epot = -21.3936416309443 | etot = -17.1602142116892 +291000 ekin = 1.46140048209222 | erot = 2.68187349132486 | epot = -21.320309661152 | etot = -17.177035687735 +292000 ekin = 2.07752653885401 | erot = 2.42042811850752 | epot = -21.2225710152689 | etot = -16.7246163579074 +293000 ekin = 2.14598735312316 | erot = 1.87232699516306 | epot = -21.1503112105659 | etot = -17.1319968622797 +294000 ekin = 2.15249843510191 | erot = 2.17548638187737 | epot = -21.1209057143321 | etot = -16.7929208973528 +295000 ekin = 2.13417246804068 | erot = 2.31578295657371 | epot = -21.023273761855 | etot = -16.5733183372406 +296000 ekin = 1.52381700282724 | erot = 2.92433462308731 | epot = -21.0839283123442 | etot = -16.6357766864297 +297000 ekin = 2.45165869902145 | erot = 2.17953392904489 | epot = -21.0491333291916 | etot = -16.4179407011252 +298000 ekin = 1.77920935759369 | erot = 2.01251348063453 | epot = -21.0971977522748 | etot = -17.3054749140465 +299000 ekin = 1.87538650376616 | erot = 1.65135039658661 | epot = -21.119277949862 | etot = -17.5925410495092 +300000 ekin = 2.3167056751994 | erot = 1.510902648654 | epot = -21.178913099451 | etot = -17.3513047755976 +301000 ekin = 2.00567209290794 | erot = 2.01270349508404 | epot = -21.2857234594098 | etot = -17.2673478714178 +302000 ekin = 1.78598592595272 | erot = 2.2354055492879 | epot = -21.3905601140029 | etot = -17.3691686387622 +303000 ekin = 2.73278841880507 | erot = 1.64856089415774 | epot = -21.3608973804115 | etot = -16.9795480674487 +304000 ekin = 2.5809493598196 | erot = 2.00558555026353 | epot = -21.400198286629 | etot = -16.8136633765459 +305000 ekin = 2.43647384348742 | erot = 2.28275438290435 | epot = -21.3863075230184 | etot = -16.6670792966266 +306000 ekin = 2.14332823539982 | erot = 2.4338461634411 | epot = -21.3233075109442 | etot = -16.7461331121032 +307000 ekin = 3.21424191196812 | erot = 3.27591538479569 | epot = -21.289790084126 | etot = -14.7996327873622 +308000 ekin = 3.45838026839176 | erot = 2.68116130354006 | epot = -21.3419403426811 | etot = -15.2023987707493 +309000 ekin = 2.38041738433959 | erot = 2.92081370932153 | epot = -21.4463399141034 | etot = -16.1451088204423 +310000 ekin = 2.50977269558789 | erot = 2.34824464102402 | epot = -21.4648074532888 | etot = -16.6067901166769 +311000 ekin = 2.57488628819259 | erot = 2.293754673538 | epot = -21.5151382155269 | etot = -16.6464972537963 +312000 ekin = 2.09623150906876 | erot = 2.93795890592974 | epot = -21.6260240426366 | etot = -16.5918336276381 +313000 ekin = 1.8184499729194 | erot = 2.28463898505893 | epot = -21.6999003790643 | etot = -17.5968114210859 +314000 ekin = 2.3228324174232 | erot = 2.19580475273396 | epot = -21.6870491287185 | etot = -17.1684119585613 +315000 ekin = 1.84546653836013 | erot = 2.13886071139629 | epot = -21.7312132691438 | etot = -17.7468860193873 +316000 ekin = 2.1657114199577 | erot = 3.03124199276298 | epot = -21.7430929234306 | etot = -16.5461395107099 +317000 ekin = 2.42793755919909 | erot = 3.57187833839244 | epot = -21.8303487369249 | etot = -15.8305328393334 +318000 ekin = 2.31418145055206 | erot = 3.02858542885927 | epot = -21.9347898317926 | etot = -16.5920229523813 +319000 ekin = 2.35032973997068 | erot = 3.16078759112674 | epot = -22.0387665246751 | etot = -16.5276491935776 +320000 ekin = 1.78202525445684 | erot = 2.83297321443624 | epot = -22.1187616541783 | etot = -17.5037631852852 +321000 ekin = 2.87441941784728 | erot = 2.26223197636944 | epot = -22.1065455913123 | etot = -16.9698941970956 +322000 ekin = 2.79013397204362 | erot = 2.68769432639935 | epot = -22.1121405540937 | etot = -16.6343122556507 +323000 ekin = 2.070121980457 | erot = 2.31830584817612 | epot = -22.1539458855415 | etot = -17.7655180569083 +324000 ekin = 2.58383941134683 | erot = 2.58296807603305 | epot = -22.1539753505051 | etot = -16.9871678631253 +325000 ekin = 3.43451304817783 | erot = 2.45405386180802 | epot = -21.938960387404 | etot = -16.0503934774181 +326000 ekin = 3.49680929786584 | erot = 2.85196633398113 | epot = -21.8204400999953 | etot = -15.4716644681484 +327000 ekin = 2.68799300805475 | erot = 2.21805195956654 | epot = -21.7892073548558 | etot = -16.8831623872345 +328000 ekin = 1.81477491971657 | erot = 2.35891534842888 | epot = -21.7275637950057 | etot = -17.5538735268602 +329000 ekin = 2.19319322627006 | erot = 2.40717958919081 | epot = -21.6826095784948 | etot = -17.0822367630339 +330000 ekin = 1.87131927244382 | erot = 2.03694340108429 | epot = -21.5934239674847 | etot = -17.6851612939566 +331000 ekin = 2.37197683084608 | erot = 1.80087022346348 | epot = -21.5641185835514 | etot = -17.3912715292419 +332000 ekin = 1.69601394569048 | erot = 2.54947032294377 | epot = -21.5986464339748 | etot = -17.3531621653406 +333000 ekin = 1.59867443991714 | erot = 2.14911483871162 | epot = -21.7162173059518 | etot = -17.9684280273231 +334000 ekin = 2.25811733625553 | erot = 2.62323988136568 | epot = -21.7749416190679 | etot = -16.8935844014467 +335000 ekin = 2.93433632601273 | erot = 3.10350297573268 | epot = -21.7966831809595 | etot = -15.7588438792141 +336000 ekin = 2.76337640462581 | erot = 2.54930710489019 | epot = -21.7180312833467 | etot = -16.4053477738307 +337000 ekin = 3.19235531401951 | erot = 3.87146146874103 | epot = -21.8022396262892 | etot = -14.7384228435286 +338000 ekin = 2.33305125173566 | erot = 2.13094194678887 | epot = -21.8068682042896 | etot = -17.3428750057651 +339000 ekin = 1.71673308889604 | erot = 2.30964121170968 | epot = -21.7941224580796 | etot = -17.7677481574739 +340000 ekin = 1.59424151294027 | erot = 3.16324993863714 | epot = -21.7679173396748 | etot = -17.0104258880973 +341000 ekin = 1.69465464335694 | erot = 3.18694861883744 | epot = -21.7067352043109 | etot = -16.8251319421165 +342000 ekin = 1.81243763026219 | erot = 2.60448215582795 | epot = -21.5993126794634 | etot = -17.1823928933732 +343000 ekin = 3.08243814047349 | erot = 2.9217466333323 | epot = -21.5855979229594 | etot = -15.5814131491536 +344000 ekin = 2.94964594107348 | erot = 3.10231272046816 | epot = -21.5506154266351 | etot = -15.4986567650935 +345000 ekin = 2.34525111670595 | erot = 2.88045261854212 | epot = -21.530734043011 | etot = -16.3050303077629 +346000 ekin = 2.03136740406842 | erot = 3.44352096435563 | epot = -21.4703041890966 | etot = -15.9954158206726 +347000 ekin = 2.34515762081498 | erot = 1.91414074840886 | epot = -21.3488386855954 | etot = -17.0895403163716 +348000 ekin = 2.76763212340836 | erot = 2.78035348102326 | epot = -21.3102796687364 | etot = -15.7622940643048 +349000 ekin = 2.29342234253801 | erot = 3.14526664575919 | epot = -21.3922932631024 | etot = -15.9536042748052 +350000 ekin = 2.17828641691343 | erot = 2.38211689163937 | epot = -21.3570978647003 | etot = -16.7966945561475 +351000 ekin = 2.2787342054874 | erot = 2.85568682453813 | epot = -21.3165609660186 | etot = -16.182139935993 +352000 ekin = 2.70894563927919 | erot = 2.77656375044279 | epot = -21.3565059314145 | etot = -15.8709965416925 +353000 ekin = 1.74748047732915 | erot = 2.14191122851256 | epot = -21.3195625770357 | etot = -17.430170871194 +354000 ekin = 2.30492780756568 | erot = 2.37159952583724 | epot = -21.3742968901642 | etot = -16.6977695567612 +355000 ekin = 2.32493886573112 | erot = 2.38411746089983 | epot = -21.339340741587 | etot = -16.6302844149561 +356000 ekin = 2.9749649543268 | erot = 2.9916655517553 | epot = -21.2468948072712 | etot = -15.2802643011891 +357000 ekin = 1.79541671946026 | erot = 2.13971792108731 | epot = -21.2216819829681 | etot = -17.2865473424205 +358000 ekin = 2.06637919290965 | erot = 1.9076530715578 | epot = -21.2447441674953 | etot = -17.2707119030278 +359000 ekin = 2.02344077580052 | erot = 2.11726163321539 | epot = -21.2183688961264 | etot = -17.0776664871105 +360000 ekin = 2.64012587839158 | erot = 2.43776362828977 | epot = -21.1472477161847 | etot = -16.0693582095033 +361000 ekin = 2.41850555983882 | erot = 2.39054736245265 | epot = -21.2133787743639 | etot = -16.4043258520724 +362000 ekin = 2.2486199222758 | erot = 2.04489136793498 | epot = -21.2088914287919 | etot = -16.9153801385811 +363000 ekin = 3.21904252076974 | erot = 1.79717950163013 | epot = -21.2620537293498 | etot = -16.24583170695 +364000 ekin = 2.9845697448498 | erot = 2.18316673460243 | epot = -21.2883338312843 | etot = -16.120597351832 +365000 ekin = 2.49427392981412 | erot = 2.31205455481896 | epot = -21.4001153296815 | etot = -16.5937868450484 +366000 ekin = 2.61706523565788 | erot = 2.20229130507574 | epot = -21.4506718008962 | etot = -16.6313152601626 +367000 ekin = 2.24650816549397 | erot = 1.87906237362998 | epot = -21.5207044850599 | etot = -17.3951339459359 +368000 ekin = 2.46672276241562 | erot = 2.37638546053105 | epot = -21.5628581383216 | etot = -16.7197499153749 +369000 ekin = 2.03614635149851 | erot = 2.85426887707092 | epot = -21.6803034764487 | etot = -16.7898882478793 +370000 ekin = 2.13410724028005 | erot = 2.17304603842012 | epot = -21.7343761700058 | etot = -17.4272228913057 +371000 ekin = 2.21722409826115 | erot = 2.11058746733929 | epot = -21.6422617131998 | etot = -17.3144501475994 +372000 ekin = 1.88083333566673 | erot = 1.90617172826127 | epot = -21.6005499693118 | etot = -17.8135449053838 +373000 ekin = 1.98298204516521 | erot = 1.78267682128409 | epot = -21.5708808628646 | etot = -17.8052219964153 +374000 ekin = 2.88981201933268 | erot = 1.90326894499807 | epot = -21.4624711307906 | etot = -16.6693901664599 +375000 ekin = 2.31951869092549 | erot = 1.92779670517485 | epot = -21.3521768069862 | etot = -17.1048614108859 +376000 ekin = 2.60113015271722 | erot = 2.31181306588444 | epot = -21.34681055463 | etot = -16.4338673360283 +377000 ekin = 2.23867315344604 | erot = 1.65923992926403 | epot = -21.2611852709131 | etot = -17.363272188203 +378000 ekin = 2.38125181613766 | erot = 2.54002618279121 | epot = -21.2390275318703 | etot = -16.3177495329414 +379000 ekin = 2.06952281308678 | erot = 2.11888196225292 | epot = -21.194025606577 | etot = -17.0056208312373 +380000 ekin = 2.59961269461524 | erot = 2.3751200788503 | epot = -21.1885781090515 | etot = -16.2138453355859 +381000 ekin = 2.42019573552876 | erot = 2.20667402504614 | epot = -21.1989968748535 | etot = -16.5721271142786 +382000 ekin = 2.04746564398744 | erot = 3.34439482672214 | epot = -21.2903574441545 | etot = -15.8984969734449 +383000 ekin = 2.65699216362738 | erot = 1.56546061375907 | epot = -21.3572338418187 | etot = -17.1347810644322 +384000 ekin = 2.43156675693926 | erot = 2.00097327452753 | epot = -21.3434156392382 | etot = -16.9108756077714 +385000 ekin = 1.95152101616516 | erot = 3.28345377140313 | epot = -21.4173973675698 | etot = -16.1824225800015 +386000 ekin = 2.10919215730741 | erot = 2.90700736383436 | epot = -21.3963452767614 | etot = -16.3801457556197 +387000 ekin = 2.34448447096483 | erot = 2.50155013212484 | epot = -21.3487258248084 | etot = -16.5026912217187 +388000 ekin = 2.71771591111729 | erot = 2.76803950274557 | epot = -21.3515918112166 | etot = -15.8658363973537 +389000 ekin = 3.06825183100775 | erot = 3.06148533146046 | epot = -21.4826430036711 | etot = -15.3529058412029 +390000 ekin = 2.56997560639923 | erot = 2.05646161654304 | epot = -21.5623801506968 | etot = -16.9359429277546 +391000 ekin = 2.1110114400687 | erot = 2.44612603817531 | epot = -21.6052888202632 | etot = -17.0481513420191 +392000 ekin = 2.58328475785099 | erot = 2.75249392862464 | epot = -21.7336094646938 | etot = -16.3978307782182 +393000 ekin = 2.03977041996533 | erot = 1.67448219405536 | epot = -21.8740604202474 | etot = -18.1598078062267 +394000 ekin = 2.1229408356241 | erot = 2.43410977254954 | epot = -21.9094739378951 | etot = -17.3524233297214 +395000 ekin = 2.48696003315341 | erot = 2.48225062557349 | epot = -21.8799685903484 | etot = -16.9107579316215 +396000 ekin = 3.18909661029635 | erot = 1.62675064803775 | epot = -21.8520000277039 | etot = -17.0361527693698 +397000 ekin = 2.39161566907255 | erot = 2.17052346752458 | epot = -21.7939512244376 | etot = -17.2318120878404 +398000 ekin = 2.29946433742664 | erot = 2.18115834594542 | epot = -21.7285069861955 | etot = -17.2478843028235 +399000 ekin = 2.65449075133045 | erot = 2.80318185995816 | epot = -21.6503181327212 | etot = -16.1926455214325 +400000 ekin = 1.800915604111 | erot = 2.76596769548035 | epot = -21.6418619272709 | etot = -17.0749786276795 +401000 ekin = 2.35073130822393 | erot = 3.1229922205774 | epot = -21.6675586342212 | etot = -16.1938351054199 +402000 ekin = 3.95550191914708 | erot = 3.58855023837881 | epot = -21.5840051268208 | etot = -14.0399529692949 +403000 ekin = 3.59615502379622 | erot = 3.44558176696768 | epot = -21.5781150073617 | etot = -14.5363782165978 +404000 ekin = 2.50360365952137 | erot = 3.01285184176069 | epot = -21.6258060641303 | etot = -16.1093505628483 +405000 ekin = 2.77241560720113 | erot = 3.10596549510783 | epot = -21.704678917892 | etot = -15.826297815583 +406000 ekin = 2.33934923007339 | erot = 2.04671975867729 | epot = -21.819104286388 | etot = -17.4330352976373 +407000 ekin = 2.34277955096234 | erot = 1.89301717692526 | epot = -21.8450916691373 | etot = -17.6092949412497 +408000 ekin = 1.91561948833426 | erot = 2.19551604353608 | epot = -21.8744041835349 | etot = -17.7632686516646 +409000 ekin = 1.98819074442449 | erot = 1.93870533007334 | epot = -21.921903026697 | etot = -17.9950069521992 +410000 ekin = 1.59047218684375 | erot = 1.93259851333214 | epot = -21.969890787558 | etot = -18.4468200873821 +411000 ekin = 1.88305362601542 | erot = 2.47249081001963 | epot = -22.0985208042931 | etot = -17.742976368258 +412000 ekin = 2.51301623282815 | erot = 2.67550740966365 | epot = -22.2078537029906 | etot = -17.0193300604988 +413000 ekin = 2.81407439938451 | erot = 3.21402559358062 | epot = -22.1310120840187 | etot = -16.1029120910536 +414000 ekin = 2.79247479268938 | erot = 2.73425265524033 | epot = -22.0977113063587 | etot = -16.570983858429 +415000 ekin = 2.47916660937974 | erot = 2.2538291443672 | epot = -22.1646477745644 | etot = -17.4316520208175 +416000 ekin = 3.33232223339091 | erot = 1.56386062957 | epot = -22.1461937000839 | etot = -17.250010837123 +417000 ekin = 3.95877285814837 | erot = 2.43917045295873 | epot = -22.0789469190762 | etot = -15.6810036079691 +418000 ekin = 2.77978041892218 | erot = 2.67961998913593 | epot = -21.9429456651673 | etot = -16.4835452571092 +419000 ekin = 2.38024484823696 | erot = 2.99229133054455 | epot = -21.8677152868896 | etot = -16.4951791081081 +420000 ekin = 1.80871194953159 | erot = 1.84151089264678 | epot = -21.8596865313185 | etot = -18.2094636891401 +421000 ekin = 1.25971024821532 | erot = 1.84154088985399 | epot = -21.8144945739243 | etot = -18.713243435855 +422000 ekin = 1.38801644153196 | erot = 2.76287955544763 | epot = -21.9448046693442 | etot = -17.7939086723646 +423000 ekin = 1.61378102360038 | erot = 3.08643589903684 | epot = -21.9876910184367 | etot = -17.2874740957995 +424000 ekin = 2.38187559636676 | erot = 2.03497345340564 | epot = -22.0529622043822 | etot = -17.6361131546098 +425000 ekin = 2.30172600419957 | erot = 2.56124787306544 | epot = -22.0909144547264 | etot = -17.2279405774613 +426000 ekin = 2.08135734353848 | erot = 3.11029155110106 | epot = -22.0318884881515 | etot = -16.8402395935119 +427000 ekin = 2.14905284759742 | erot = 2.44063059706749 | epot = -21.9221859408584 | etot = -17.3325024961935 +428000 ekin = 1.77884336055357 | erot = 1.65616500997461 | epot = -21.9003025672496 | etot = -18.4652941967214 +429000 ekin = 1.64634843235491 | erot = 2.54977814749917 | epot = -21.8505053104909 | etot = -17.6543787306368 +430000 ekin = 2.66566369380165 | erot = 2.85826638798746 | epot = -21.8749831872768 | etot = -16.3510531054877 +431000 ekin = 2.77262842672213 | erot = 1.57008239418362 | epot = -21.8682859290024 | etot = -17.5255751080967 +432000 ekin = 2.55459213758159 | erot = 1.62943387255927 | epot = -21.8357562133881 | etot = -17.6517302032472 +433000 ekin = 1.99645419170627 | erot = 2.46386731011038 | epot = -21.9426115259012 | etot = -17.4822900240846 +434000 ekin = 3.03855037499723 | erot = 2.70114732868002 | epot = -22.0521183162706 | etot = -16.3124206125934 +435000 ekin = 3.56249359412514 | erot = 1.3916907800745 | epot = -22.1907087359577 | etot = -17.236524361758 +436000 ekin = 2.9919519436941 | erot = 2.00780906096746 | epot = -22.1944569501235 | etot = -17.194695945462 +437000 ekin = 3.22983002449305 | erot = 1.78457838368284 | epot = -22.2079862630257 | etot = -17.1935778548498 +438000 ekin = 2.89357954274282 | erot = 1.84712438388029 | epot = -22.1640149633625 | etot = -17.4233110367394 +439000 ekin = 2.43548109922482 | erot = 2.69725667220989 | epot = -22.15552566419 | etot = -17.0227878927552 +440000 ekin = 2.2623759777343 | erot = 3.0053291392984 | epot = -22.1911581748161 | etot = -16.9234530577834 +441000 ekin = 2.91169601545459 | erot = 2.87109172357543 | epot = -22.3349024428918 | etot = -16.5521147038618 +442000 ekin = 2.09099397022228 | erot = 1.73520313922453 | epot = -22.4051258365299 | etot = -18.5789287270831 +443000 ekin = 1.89190436364779 | erot = 2.00338805773041 | epot = -22.4571595679749 | etot = -18.5618671465967 +444000 ekin = 2.07260612589383 | erot = 2.15261859961606 | epot = -22.4762155543905 | etot = -18.2509908288806 +445000 ekin = 2.10794043544074 | erot = 2.27849500108989 | epot = -22.5289113655649 | etot = -18.1424759290343 +446000 ekin = 2.43249129570082 | erot = 2.85798785841701 | epot = -22.5578450371516 | etot = -17.2673658830337 +447000 ekin = 2.18427449291498 | erot = 2.99487058702881 | epot = -22.633209665243 | etot = -17.4540645852992 +448000 ekin = 2.33125251154888 | erot = 2.9537271150568 | epot = -22.6544934614541 | etot = -17.3695138348484 +449000 ekin = 2.34830834177129 | erot = 2.93433423081578 | epot = -22.6524261630772 | etot = -17.3697835904901 +450000 ekin = 1.83059864091627 | erot = 1.69583085832556 | epot = -22.5959718193007 | etot = -19.0695423200588 +451000 ekin = 1.97008420530444 | erot = 1.93005789483906 | epot = -22.6042016377466 | etot = -18.7040595376031 +452000 ekin = 1.36031716300771 | erot = 1.88416646481667 | epot = -22.5654500281941 | etot = -19.3209664003698 +453000 ekin = 2.08394677326601 | erot = 2.55637003071468 | epot = -22.3996731437447 | etot = -17.759356339764 +454000 ekin = 1.46122132979162 | erot = 2.1932504558799 | epot = -22.2559783518549 | etot = -18.6015065661834 +455000 ekin = 1.66159562683808 | erot = 2.72214658377912 | epot = -22.1100881227337 | etot = -17.7263459121165 +456000 ekin = 2.35139002285135 | erot = 1.99736695780608 | epot = -22.0265180206658 | etot = -17.6777610400084 +457000 ekin = 2.02337666353787 | erot = 2.36288174917835 | epot = -21.9870419865869 | etot = -17.6007835738707 +458000 ekin = 1.74388716034853 | erot = 2.25704341258625 | epot = -22.0124765184275 | etot = -18.0115459454927 +459000 ekin = 2.51302694941202 | erot = 2.31610812350976 | epot = -22.0905335599533 | etot = -17.2613984870315 +460000 ekin = 2.20235980851235 | erot = 2.00073208070752 | epot = -22.0624281815267 | etot = -17.8593362923069 +461000 ekin = 2.27697813860512 | erot = 2.92153186175593 | epot = -22.0043780203814 | etot = -16.8058680200203 +462000 ekin = 2.61751250591993 | erot = 1.79446367088042 | epot = -22.034566251344 | etot = -17.6225900745436 +463000 ekin = 2.59076396942114 | erot = 3.29959067151568 | epot = -21.9680597931617 | etot = -16.0777051522249 +464000 ekin = 2.18897688760924 | erot = 2.37342380725927 | epot = -21.9014176363544 | etot = -17.3390169414859 +465000 ekin = 2.55336811292171 | erot = 3.60208553232432 | epot = -21.8218243406516 | etot = -15.6663706954055 +466000 ekin = 1.98087073364117 | erot = 2.88377492118972 | epot = -21.8240279062597 | etot = -16.9593822514288 +467000 ekin = 1.63963444033068 | erot = 2.61720118783829 | epot = -21.9072568806945 | etot = -17.6504212525255 +468000 ekin = 1.11353612829142 | erot = 3.36362638075105 | epot = -21.9675488944805 | etot = -17.490386385438 +469000 ekin = 1.72228182007047 | erot = 2.77659856111655 | epot = -21.9967286251288 | etot = -17.4978482439417 +470000 ekin = 1.86957223270987 | erot = 2.88200736733016 | epot = -22.0532435258199 | etot = -17.3016639257798 +471000 ekin = 2.73889257490363 | erot = 2.33805868565127 | epot = -22.1018048913227 | etot = -17.0248536307678 +472000 ekin = 2.69336835751318 | erot = 2.14497398823592 | epot = -22.1783319655624 | etot = -17.3399896198133 +473000 ekin = 2.2834012228809 | erot = 2.08779065134065 | epot = -22.2062566289287 | etot = -17.8350647547071 +474000 ekin = 2.23753393343421 | erot = 2.18021358366907 | epot = -22.2186470965394 | etot = -17.8008995794361 +475000 ekin = 2.52144972759887 | erot = 2.10742888877791 | epot = -22.2200376200674 | etot = -17.5911590036907 +476000 ekin = 2.21750839437398 | erot = 1.76993465858266 | epot = -22.1228407781581 | etot = -18.1353977252014 +477000 ekin = 2.49639604606981 | erot = 2.38997154938614 | epot = -22.0914213950017 | etot = -17.2050537995458 +478000 ekin = 1.92476411077776 | erot = 2.05068061613981 | epot = -22.1165013146126 | etot = -18.141056587695 +479000 ekin = 2.27814065534966 | erot = 3.09902158675158 | epot = -22.1039609371193 | etot = -16.726798695018 +480000 ekin = 1.67684718675217 | erot = 2.75298455656157 | epot = -22.107572084908 | etot = -17.6777403415942 +481000 ekin = 1.82004035403442 | erot = 2.94243611851488 | epot = -22.0570042571709 | etot = -17.2945277846216 +482000 ekin = 2.15620792762657 | erot = 2.07225318674483 | epot = -22.0195504604851 | etot = -17.7910893461137 +483000 ekin = 1.49597937205778 | erot = 1.99748154603235 | epot = -21.9846691787552 | etot = -18.4912082606651 +484000 ekin = 1.84801031899852 | erot = 2.3383930614213 | epot = -22.057622803598 | etot = -17.8712194231781 +485000 ekin = 1.63994449952444 | erot = 2.49474020960602 | epot = -22.0873319631203 | etot = -17.9526472539898 +486000 ekin = 1.86878710017944 | erot = 2.15121977781065 | epot = -22.0738722433192 | etot = -18.0538653653291 +487000 ekin = 2.36575535267025 | erot = 3.10125401276719 | epot = -22.1449283981519 | etot = -16.6779190327145 +488000 ekin = 2.28442246943194 | erot = 3.25683393002513 | epot = -22.0988506325681 | etot = -16.557594233111 +489000 ekin = 2.42271484675 | erot = 2.54542145912102 | epot = -22.0089541135478 | etot = -17.0408178076768 +490000 ekin = 2.15700463004959 | erot = 3.54046810332719 | epot = -21.9046622319151 | etot = -16.2071894985383 +491000 ekin = 2.21877065503535 | erot = 2.48745097433189 | epot = -21.7908019627883 | etot = -17.084580333421 +492000 ekin = 2.42517437413502 | erot = 2.76311171529555 | epot = -21.7601749752715 | etot = -16.5718888858409 +493000 ekin = 1.78704503482097 | erot = 2.27560531894265 | epot = -21.8193757259442 | etot = -17.7567253721806 +494000 ekin = 2.08676036701357 | erot = 2.99995787427429 | epot = -21.8611051542237 | etot = -16.7743869129358 +495000 ekin = 2.13526814465422 | erot = 2.49327519100043 | epot = -21.9512664264056 | etot = -17.322723090751 +496000 ekin = 2.04396376951351 | erot = 2.616205394925 | epot = -21.9926597066748 | etot = -17.3324905422363 +497000 ekin = 2.5138400992253 | erot = 1.7082513952147 | epot = -21.9316573881385 | etot = -17.7095658936985 +498000 ekin = 2.15599563393455 | erot = 1.7954584756616 | epot = -21.8684844569259 | etot = -17.9170303473298 +499000 ekin = 3.01748439271979 | erot = 1.75754764004202 | epot = -21.8933218662966 | etot = -17.1182898335348 +500000 ekin = 2.75260982901106 | erot = 2.51842805388796 | epot = -21.8943946135574 | etot = -16.6233567306584 +501000 ekin = 2.67931288903133 | erot = 3.01160406637169 | epot = -21.7750232065095 | etot = -16.0841062511065 +502000 ekin = 1.89360306182664 | erot = 3.89791941021244 | epot = -21.6573468922303 | etot = -15.8658244201912 +503000 ekin = 1.79321931974651 | erot = 2.94204976962205 | epot = -21.4684952360274 | etot = -16.7332261466588 +504000 ekin = 1.67757593959819 | erot = 3.03667519772553 | epot = -21.3740498051044 | etot = -16.6597986677806 +505000 ekin = 2.71879314198246 | erot = 2.13553052885653 | epot = -21.3748517524097 | etot = -16.5205280815707 +506000 ekin = 2.26416011641767 | erot = 2.0398390357387 | epot = -21.3744734731022 | etot = -17.0704743209458 +507000 ekin = 3.1361217829786 | erot = 2.43598082432092 | epot = -21.4637546760327 | etot = -15.8916520687332 +508000 ekin = 2.50986106907072 | erot = 2.54739392181407 | epot = -21.6231060681634 | etot = -16.5658510772786 +509000 ekin = 2.11468804004737 | erot = 2.82565642150503 | epot = -21.7737120459513 | etot = -16.8333675843989 +510000 ekin = 2.15001055304937 | erot = 1.42727017491937 | epot = -21.8417870574445 | etot = -18.2645063294758 +511000 ekin = 2.52545394756595 | erot = 2.75161712587392 | epot = -21.9086876613652 | etot = -16.6316165879253 +512000 ekin = 2.30866784309731 | erot = 2.74554976662385 | epot = -21.9096028664776 | etot = -16.8553852567564 +513000 ekin = 2.48902345599678 | erot = 2.14823762928075 | epot = -21.8729373600799 | etot = -17.2356762748023 +514000 ekin = 2.80071109914887 | erot = 2.54489890263222 | epot = -22.0260959105663 | etot = -16.6804859087852 +515000 ekin = 2.54951114466539 | erot = 1.81830545608794 | epot = -22.1182236024141 | etot = -17.7504070016608 +516000 ekin = 2.82429114749713 | erot = 2.22223190254033 | epot = -22.2027443448738 | etot = -17.1562212948364 +517000 ekin = 2.0440652856654 | erot = 2.05268379810237 | epot = -22.2270328001489 | etot = -18.1302837163811 +518000 ekin = 2.19098614618396 | erot = 2.7523349010516 | epot = -22.2209877154936 | etot = -17.2776666682581 +519000 ekin = 2.24036502705842 | erot = 2.22532553600967 | epot = -22.3180679614818 | etot = -17.8523773984137 +520000 ekin = 1.89058003919379 | erot = 2.20041260684313 | epot = -22.4024099853452 | etot = -18.3114173393082 +521000 ekin = 2.59235690452872 | erot = 1.87867658572832 | epot = -22.562076955749 | etot = -18.0910434654919 +522000 ekin = 3.47612340255834 | erot = 1.7709131526267 | epot = -22.6560013672146 | etot = -17.4089648120295 +523000 ekin = 2.8697331156896 | erot = 2.45931135481363 | epot = -22.7015468187877 | etot = -17.3725023482845 +524000 ekin = 2.43256318748704 | erot = 2.35726786724124 | epot = -22.6382055947878 | etot = -17.8483745400596 +525000 ekin = 1.5862220801759 | erot = 2.67712917770356 | epot = -22.6016118927226 | etot = -18.3382606348432 +526000 ekin = 1.68941966580457 | erot = 1.5638733848976 | epot = -22.5489288531345 | etot = -19.2956358024323 +527000 ekin = 2.25322718958956 | erot = 1.91908592764601 | epot = -22.4417549635527 | etot = -18.2694418463171 +528000 ekin = 2.66412422381676 | erot = 2.81704928468163 | epot = -22.4249217233809 | etot = -16.9437482148825 +529000 ekin = 2.68379060052796 | erot = 3.01205280488721 | epot = -22.4295574265689 | etot = -16.7337140211537 +530000 ekin = 2.58073227215729 | erot = 2.12870295195894 | epot = -22.2883086480464 | etot = -17.5788734239302 +531000 ekin = 2.96770457160389 | erot = 2.35391742452841 | epot = -22.1856711738739 | etot = -16.8640491777416 +532000 ekin = 2.56038964370913 | erot = 2.30878740571672 | epot = -22.1997799918585 | etot = -17.3306029424327 +533000 ekin = 2.47143825522096 | erot = 2.96338918263318 | epot = -22.2065233272061 | etot = -16.7716958893519 +534000 ekin = 2.10112886915673 | erot = 2.06170735341251 | epot = -22.2366529232829 | etot = -18.0738167007137 +535000 ekin = 3.76894732289841 | erot = 2.64646203076619 | epot = -22.2276744548843 | etot = -15.8122651012197 +536000 ekin = 2.7696162230836 | erot = 1.95805234771211 | epot = -22.1654529173378 | etot = -17.4377843465421 +537000 ekin = 2.84154244437419 | erot = 2.62704512023094 | epot = -22.0849688339382 | etot = -16.6163812693331 +538000 ekin = 2.68442563578381 | erot = 2.11441739965432 | epot = -22.0125688846837 | etot = -17.2137258492456 +539000 ekin = 2.71421145807769 | erot = 2.40915133591281 | epot = -22.1313332530722 | etot = -17.0079704590817 +540000 ekin = 2.43518407250594 | erot = 2.49363815768251 | epot = -22.2749632551308 | etot = -17.3461410249423 +541000 ekin = 3.40444579850308 | erot = 2.79359613706622 | epot = -22.3466180642397 | etot = -16.1485761286704 +542000 ekin = 2.43275262454037 | erot = 2.8926712949891 | epot = -22.3556133688796 | etot = -17.0301894493501 +543000 ekin = 2.33375802900842 | erot = 2.87822266703542 | epot = -22.354503031092 | etot = -17.1425223350481 +544000 ekin = 2.20372430185484 | erot = 1.45976141003991 | epot = -22.3227611685585 | etot = -18.6592754566638 +545000 ekin = 2.44172510086271 | erot = 2.14426798374485 | epot = -22.3064237448696 | etot = -17.720430660262 +546000 ekin = 1.97339115566054 | erot = 2.22847557914697 | epot = -22.2636677476263 | etot = -18.0618010128188 +547000 ekin = 2.54002001617723 | erot = 1.88945501268906 | epot = -22.2158143598027 | etot = -17.7863393309365 +548000 ekin = 1.68526456618955 | erot = 1.65049155866197 | epot = -22.1214578510425 | etot = -18.785701726191 +549000 ekin = 1.87014690614356 | erot = 2.68376307045224 | epot = -22.3040985050477 | etot = -17.7501885284519 +550000 ekin = 1.81229877740871 | erot = 1.59166644509217 | epot = -22.4560870327802 | etot = -19.0521218102793 +551000 ekin = 2.18773128797504 | erot = 2.27087388044657 | epot = -22.5158361799812 | etot = -18.0572310115596 +552000 ekin = 2.05249497087455 | erot = 2.50761265901319 | epot = -22.5719393540102 | etot = -18.0118317241225 +553000 ekin = 2.95454924363313 | erot = 2.14558063826841 | epot = -22.6616695566088 | etot = -17.5615396747072 +554000 ekin = 2.82907288726943 | erot = 1.93583607418193 | epot = -22.8114472173086 | etot = -18.0465382558572 +555000 ekin = 2.39144194814065 | erot = 2.2690346714923 | epot = -22.8607776699892 | etot = -18.2003010503562 +556000 ekin = 2.29377130416531 | erot = 2.58082229477443 | epot = -22.9123559572369 | etot = -18.0377623582971 +557000 ekin = 2.83942594504113 | erot = 1.46630323732685 | epot = -22.9955247836668 | etot = -18.6897956012988 +558000 ekin = 2.74466783679159 | erot = 2.01704787654692 | epot = -23.0269943374553 | etot = -18.2652786241168 +559000 ekin = 3.32013685758138 | erot = 2.33070588278053 | epot = -23.0724440783111 | etot = -17.4216013379492 +560000 ekin = 3.06575014862304 | erot = 2.3240772361437 | epot = -23.058452120381 | etot = -17.6686247356143 +561000 ekin = 2.86678914129224 | erot = 2.08494050984238 | epot = -22.9757329649367 | etot = -18.0240033138021 +562000 ekin = 3.27279507804287 | erot = 2.51484206553918 | epot = -22.8763400547029 | etot = -17.0887029111208 +563000 ekin = 2.66038070150058 | erot = 1.64116530766161 | epot = -22.8496252506975 | etot = -18.5480792415353 +564000 ekin = 2.80463843262516 | erot = 2.5266606313835 | epot = -22.8040898690867 | etot = -17.4727908050781 +565000 ekin = 2.64623234011006 | erot = 2.04560086917498 | epot = -22.7528472206811 | etot = -18.061014011396 +566000 ekin = 2.31861442156789 | erot = 2.17941765713979 | epot = -22.7559143900141 | etot = -18.2578823113064 +567000 ekin = 1.93226018038665 | erot = 2.82020539323088 | epot = -22.7113049006743 | etot = -17.9588393270567 +568000 ekin = 2.20139908423163 | erot = 2.2173471641442 | epot = -22.7309883250972 | etot = -18.3122420767214 +569000 ekin = 2.47190977966691 | erot = 2.65968832242268 | epot = -22.6724326928842 | etot = -17.5408345907946 +570000 ekin = 2.43697670060318 | erot = 1.88669477532771 | epot = -22.6652860601546 | etot = -18.3416145842237 +571000 ekin = 2.89014026085716 | erot = 2.95617526869999 | epot = -22.6585089246084 | etot = -16.8121933950513 +572000 ekin = 1.93596118948626 | erot = 3.77290573984751 | epot = -22.617986049283 | etot = -16.9091191199493 +573000 ekin = 2.4045463471171 | erot = 2.31316721466246 | epot = -22.5941857447927 | etot = -17.8764721830131 +574000 ekin = 1.69171540489496 | erot = 2.32939319863948 | epot = -22.6485181547002 | etot = -18.6274095511658 +575000 ekin = 1.84147438222145 | erot = 1.86451086977537 | epot = -22.7257563443532 | etot = -19.0197710923563 +576000 ekin = 3.22125710715105 | erot = 2.95826776175095 | epot = -22.6735851458116 | etot = -16.4940602769096 +577000 ekin = 2.86653117003728 | erot = 2.88010628292138 | epot = -22.6061554079341 | etot = -16.8595179549754 +578000 ekin = 2.38032268318987 | erot = 2.76710196021751 | epot = -22.4015577816723 | etot = -17.2541331382649 +579000 ekin = 2.40088404436444 | erot = 1.99411758494037 | epot = -22.2441807849414 | etot = -17.8491791556366 +580000 ekin = 2.62022193893445 | erot = 1.97772953708398 | epot = -22.0981459564787 | etot = -17.5001944804602 +581000 ekin = 2.04609920382364 | erot = 3.0202197191752 | epot = -21.9713515823037 | etot = -16.9050326593048 +582000 ekin = 2.17556767215606 | erot = 3.10885810822424 | epot = -21.8451828402321 | etot = -16.5607570598518 +583000 ekin = 2.12792577884129 | erot = 2.7142175246668 | epot = -21.8090540347999 | etot = -16.9669107312918 +584000 ekin = 2.99197492146328 | erot = 2.6185428756741 | epot = -21.8014711662179 | etot = -16.1909533690805 +585000 ekin = 2.41600413666429 | erot = 2.49968403996098 | epot = -21.7582079751419 | etot = -16.8425197985166 +586000 ekin = 3.57880609498067 | erot = 1.99026777936244 | epot = -21.7793800190221 | etot = -16.210306144679 +587000 ekin = 3.53569318795882 | erot = 1.96660845702856 | epot = -21.7574182658133 | etot = -16.255116620826 +588000 ekin = 2.80385841316338 | erot = 1.58927534150911 | epot = -21.7290695763864 | etot = -17.3359358217139 +589000 ekin = 2.31178332958482 | erot = 2.19605556561577 | epot = -21.7771889269559 | etot = -17.2693500317553 +590000 ekin = 2.57159955455667 | erot = 1.71441305781987 | epot = -21.7801644206484 | etot = -17.4941518082718 +591000 ekin = 1.90027597697965 | erot = 3.80794292513097 | epot = -21.8693595444135 | etot = -16.1611406423028 +592000 ekin = 2.10287592275467 | erot = 2.85572724854609 | epot = -21.913245820329 | etot = -16.9546426490283 +593000 ekin = 1.6630679389305 | erot = 2.45937970675131 | epot = -21.9499391362603 | etot = -17.8274914905785 +594000 ekin = 1.85147249869391 | erot = 2.37596539021724 | epot = -22.0748010854883 | etot = -17.8473631965771 +595000 ekin = 1.62801913987931 | erot = 2.13760745860405 | epot = -22.2650343535207 | etot = -18.4994077550374 +596000 ekin = 1.8507787756783 | erot = 1.55277904845736 | epot = -22.3618759263936 | etot = -18.9583181022579 +597000 ekin = 2.21873580046471 | erot = 2.31247364510899 | epot = -22.4218283315557 | etot = -17.890618885982 +598000 ekin = 1.87152940931079 | erot = 3.02770945247868 | epot = -22.4928956008977 | etot = -17.5936567391082 +599000 ekin = 2.84160333456022 | erot = 2.19202304201413 | epot = -22.5210806388342 | etot = -17.4874542622599 +600000 ekin = 2.63824255094171 | erot = 2.13280883838531 | epot = -22.4361553764614 | etot = -17.6651039871344 +601000 ekin = 2.95991744971104 | erot = 3.20891387142304 | epot = -22.3089419175364 | etot = -16.1401105964023 +602000 ekin = 2.94287171911394 | erot = 2.6801544694314 | epot = -22.2205146380182 | etot = -16.5974884494729 +603000 ekin = 2.59651768027528 | erot = 2.70994674634417 | epot = -22.1626040385702 | etot = -16.8561396119508 +604000 ekin = 1.79237423166219 | erot = 2.11638057359598 | epot = -22.1934477586593 | etot = -18.2846929534011 +605000 ekin = 1.83068473031177 | erot = 2.2795743818689 | epot = -22.2254684973409 | etot = -18.1152093851602 +606000 ekin = 2.3318585405123 | erot = 2.19626289047853 | epot = -22.1692552740621 | etot = -17.6411338430713 +607000 ekin = 2.71184010988538 | erot = 2.97108975720824 | epot = -22.1536579122904 | etot = -16.4707280451968 +608000 ekin = 2.42009843612052 | erot = 2.41609650030392 | epot = -22.110570505977 | etot = -17.2743755695526 +609000 ekin = 1.88829617874732 | erot = 2.63290748875975 | epot = -21.9999822454274 | etot = -17.4787785779203 +610000 ekin = 3.00361337450473 | erot = 2.17709909276457 | epot = -21.9226199750059 | etot = -16.7419075077366 +611000 ekin = 2.45804405292799 | erot = 2.74756316868512 | epot = -21.9190479764513 | etot = -16.7134407548382 +612000 ekin = 2.52217588638913 | erot = 2.13391253924555 | epot = -21.9544188877756 | etot = -17.2983304621409 +613000 ekin = 3.03676008822021 | erot = 2.11841016157454 | epot = -22.0017416346015 | etot = -16.8465713848068 +614000 ekin = 2.28555718180926 | erot = 3.0054092802111 | epot = -22.0761965028491 | etot = -16.7852300408287 +615000 ekin = 1.68510287809685 | erot = 2.62386193001633 | epot = -22.0327006368424 | etot = -17.7237358287293 +616000 ekin = 1.93880828018173 | erot = 2.84237691352502 | epot = -22.0612297066235 | etot = -17.2800445129167 +617000 ekin = 2.16704933019324 | erot = 2.51662857724103 | epot = -22.0595683849495 | etot = -17.3758904775152 +618000 ekin = 3.09933970351517 | erot = 2.74545743402536 | epot = -22.0170483082271 | etot = -16.1722511706866 +619000 ekin = 3.43176670397203 | erot = 2.12195823326365 | epot = -21.9875785418916 | etot = -16.4338536046559 +620000 ekin = 4.28780554984769 | erot = 2.22709196760532 | epot = -21.9605251543896 | etot = -15.4456276369365 +621000 ekin = 3.08171244822519 | erot = 2.57159564010567 | epot = -21.9025163812385 | etot = -16.2492082929076 +622000 ekin = 2.7316886075754 | erot = 2.62820058118157 | epot = -21.8412338594045 | etot = -16.4813446706475 +623000 ekin = 2.85452079274903 | erot = 2.89943500147414 | epot = -21.6852443941174 | etot = -15.9312885998942 +624000 ekin = 2.03273271064347 | erot = 3.41737453659275 | epot = -21.5180611078538 | etot = -16.0679538606176 +625000 ekin = 2.93860287466086 | erot = 2.6777302302364 | epot = -21.3855450802948 | etot = -15.7692119753975 +626000 ekin = 2.62772208534213 | erot = 2.18165419852424 | epot = -21.3747765229082 | etot = -16.5654002390418 +627000 ekin = 2.31977818310487 | erot = 2.39484209061113 | epot = -21.4372090577008 | etot = -16.7225887839848 +628000 ekin = 2.22183190227213 | erot = 2.76412054255638 | epot = -21.5969078027883 | etot = -16.6109553579598 +629000 ekin = 2.21761787409423 | erot = 1.98066149405245 | epot = -21.7578561859453 | etot = -17.5595768177986 +630000 ekin = 2.47350494176362 | erot = 2.13931642231374 | epot = -21.7773766650218 | etot = -17.1645553009445 +631000 ekin = 2.05047278007876 | erot = 1.79296462014617 | epot = -21.7869475538217 | etot = -17.9435101535968 +632000 ekin = 1.64845667747476 | erot = 3.28396465847893 | epot = -21.8333012025329 | etot = -16.9008798665792 +633000 ekin = 2.3500132343185 | erot = 2.3390975332878 | epot = -21.9539301797825 | etot = -17.2648194121762 +634000 ekin = 2.35704893279043 | erot = 2.46483254513169 | epot = -22.0204072629832 | etot = -17.1985257850611 +635000 ekin = 1.98907577162676 | erot = 3.37071781675284 | epot = -22.0690924871448 | etot = -16.7092988987652 +636000 ekin = 2.50984196335062 | erot = 2.48688994533939 | epot = -22.0714906026256 | etot = -17.0747586939356 +637000 ekin = 2.77501317112847 | erot = 2.80709332215511 | epot = -21.9923972278242 | etot = -16.4102907345407 +638000 ekin = 2.43799129572064 | erot = 2.7900719850463 | epot = -22.0591413868446 | etot = -16.8310781060777 +639000 ekin = 1.88073995546173 | erot = 2.09679843998312 | epot = -22.0499554202513 | etot = -18.0724170248065 +640000 ekin = 2.08188045172846 | erot = 3.35894090591918 | epot = -21.9976614802368 | etot = -16.5568401225891 +641000 ekin = 2.09182367506332 | erot = 2.24091541077085 | epot = -22.0969663672431 | etot = -17.7642272814089 +642000 ekin = 2.29630816296813 | erot = 2.69496533496291 | epot = -22.1529742829376 | etot = -17.1617007850065 +643000 ekin = 2.73580847855276 | erot = 2.20074971448877 | epot = -22.0965451673466 | etot = -17.1599869743051 +644000 ekin = 2.877547382531 | erot = 3.41752705378106 | epot = -22.1314614085221 | etot = -15.8363869722101 +645000 ekin = 2.42917363330758 | erot = 2.10617126422418 | epot = -22.0684179655268 | etot = -17.533073067995 +646000 ekin = 2.69471397724187 | erot = 1.80009045225372 | epot = -21.8990804127739 | etot = -17.4042759832783 +647000 ekin = 2.47700110999565 | erot = 1.99221351689819 | epot = -21.6986646197608 | etot = -17.229449992867 +648000 ekin = 2.27330015032657 | erot = 1.67398094476719 | epot = -21.7984825454864 | etot = -17.8512014503927 +649000 ekin = 2.5628574039565 | erot = 1.74923984575743 | epot = -22.1937498986979 | etot = -17.881652648984 +650000 ekin = 2.76035969172866 | erot = 2.20984080080438 | epot = -22.3536470081185 | etot = -17.3834465155854 +651000 ekin = 2.262551545237 | erot = 3.27496991661067 | epot = -22.4274148303114 | etot = -16.8898933684638 +652000 ekin = 2.3727982819665 | erot = 2.29630046443082 | epot = -22.4456643066011 | etot = -17.7765655602038 +653000 ekin = 2.07651844100825 | erot = 2.14699861111497 | epot = -22.4487464586908 | etot = -18.2252294065676 +654000 ekin = 2.31499263290336 | erot = 1.84798657187726 | epot = -22.471548114837 | etot = -18.3085689100564 +655000 ekin = 2.12344600536595 | erot = 1.79742316518918 | epot = -22.4407504825061 | etot = -18.519881311951 +656000 ekin = 2.44238672537433 | erot = 2.33314467296101 | epot = -22.4050518721077 | etot = -17.6295204737724 +657000 ekin = 2.44684720738067 | erot = 2.87010904355218 | epot = -22.3954429054341 | etot = -17.0784866545012 +658000 ekin = 2.49369435044193 | erot = 2.86933833355583 | epot = -22.3577847118898 | etot = -16.9947520278921 +659000 ekin = 3.38707666874149 | erot = 2.79117377884123 | epot = -22.2233688708269 | etot = -16.0451184232442 +660000 ekin = 2.69464750718905 | erot = 1.98877163007961 | epot = -22.0868371976707 | etot = -17.403418060402 +661000 ekin = 2.2148438610813 | erot = 2.52686187560576 | epot = -21.9324475602905 | etot = -17.1907418236035 +662000 ekin = 2.04483468145689 | erot = 2.52786214958084 | epot = -21.8656118118386 | etot = -17.2929149808009 +663000 ekin = 2.25554994547888 | erot = 2.29981193022507 | epot = -21.812115133329 | etot = -17.256753257625 +664000 ekin = 2.38378154392877 | erot = 1.87242521142835 | epot = -21.7163692740767 | etot = -17.4601625187195 +665000 ekin = 2.64936843119576 | erot = 2.2989986114753 | epot = -21.6597356727187 | etot = -16.7113686300476 +666000 ekin = 1.64494457505824 | erot = 2.30638161556456 | epot = -21.5641898301393 | etot = -17.6128636395165 +667000 ekin = 1.65735220589392 | erot = 2.82614341732318 | epot = -21.4751653585362 | etot = -16.9916697353191 +668000 ekin = 2.49844825113869 | erot = 3.27950898400314 | epot = -21.3387145475146 | etot = -15.5607573123727 +669000 ekin = 1.61611201967415 | erot = 2.67203522811057 | epot = -21.2655442255718 | etot = -16.9773969777871 +670000 ekin = 2.23077474650818 | erot = 2.61363425835144 | epot = -21.2008892493679 | etot = -16.3564802445083 +671000 ekin = 2.26765830930916 | erot = 2.16388121545907 | epot = -21.1515274648835 | etot = -16.7199879401153 +672000 ekin = 1.94916146819698 | erot = 1.65479713709716 | epot = -21.0650678898704 | etot = -17.4611092845762 +673000 ekin = 1.92556066199439 | erot = 2.07900172108796 | epot = -21.0394363569888 | etot = -17.0348739739065 +674000 ekin = 2.12432357869025 | erot = 2.16781085660272 | epot = -21.0725830613714 | etot = -16.7804486260784 +675000 ekin = 2.06851819258986 | erot = 2.48317287761026 | epot = -21.1036073609477 | etot = -16.5519162907476 +676000 ekin = 2.45484997181755 | erot = 2.79183078710855 | epot = -21.1301283632782 | etot = -15.8834476043521 +677000 ekin = 2.20334154136532 | erot = 2.62444584525113 | epot = -21.1495626618894 | etot = -16.321775275273 +678000 ekin = 2.1472401432145 | erot = 2.79545747432262 | epot = -21.0405241444794 | etot = -16.0978265269423 +679000 ekin = 2.17033413623502 | erot = 2.18513653140294 | epot = -20.9421185444833 | etot = -16.5866478768454 +680000 ekin = 2.0995303513191 | erot = 2.68744418062154 | epot = -20.96987060062 | etot = -16.1828960686793 +681000 ekin = 2.18304447310098 | erot = 1.84812119436561 | epot = -21.0743862151371 | etot = -17.0432205476705 +682000 ekin = 3.04278123794939 | erot = 2.40409586716963 | epot = -21.0797568548333 | etot = -15.6328797497143 +683000 ekin = 2.86269023881706 | erot = 2.09728443896194 | epot = -21.0991655055583 | etot = -16.1391908277793 +684000 ekin = 1.98767037715953 | erot = 2.99591968828981 | epot = -21.1362036730577 | etot = -16.1526136076083 +685000 ekin = 1.57295457528713 | erot = 2.03034771002018 | epot = -21.146987158564 | etot = -17.5436848732567 +686000 ekin = 2.37743960028747 | erot = 2.54064910359146 | epot = -21.1479154694211 | etot = -16.2298267655421 +687000 ekin = 1.90905424981708 | erot = 2.87649471802563 | epot = -21.1390488337729 | etot = -16.3534998659302 +688000 ekin = 2.6274055742777 | erot = 2.25087525520177 | epot = -21.1259808926564 | etot = -16.2477000631769 +689000 ekin = 2.6802663035185 | erot = 2.65264291183039 | epot = -21.2405393346747 | etot = -15.9076301193258 +690000 ekin = 2.56393304559926 | erot = 2.48495065222978 | epot = -21.4016015121778 | etot = -16.3527178143488 +691000 ekin = 2.1927043501829 | erot = 2.52704457861404 | epot = -21.506826556612 | etot = -16.787077627815 +692000 ekin = 2.34077396593209 | erot = 3.24867065054243 | epot = -21.5176021816804 | etot = -15.9281575652059 +693000 ekin = 2.29029075483228 | erot = 3.0057489559252 | epot = -21.5358866889499 | etot = -16.2398469781924 +694000 ekin = 2.65674046511192 | erot = 2.58629868712489 | epot = -21.7490636357026 | etot = -16.5060244834658 +695000 ekin = 2.43126197328691 | erot = 1.19706323700546 | epot = -21.9401398969726 | etot = -18.3118146866802 +696000 ekin = 1.81474808623754 | erot = 1.46920096781106 | epot = -21.9089223337524 | etot = -18.6249732797038 +697000 ekin = 2.39476771383886 | erot = 2.11183502257124 | epot = -21.9420332766104 | etot = -17.4354305402003 +698000 ekin = 2.35926337724266 | erot = 1.92783320549514 | epot = -22.0277191263435 | etot = -17.7406225436058 +699000 ekin = 2.48176872675362 | erot = 2.56000644090342 | epot = -22.0212596021869 | etot = -16.9794844345298 +700000 ekin = 2.14129959772679 | erot = 2.29861037684922 | epot = -21.9318234409146 | etot = -17.4919134663386 +701000 ekin = 2.17049668499625 | erot = 2.20225192400486 | epot = -21.8245513288874 | etot = -17.4518027198863 +702000 ekin = 1.5627527155292 | erot = 2.01171151000641 | epot = -21.7865003044461 | etot = -18.2120360789105 +703000 ekin = 2.06065227779357 | erot = 2.17329473717683 | epot = -21.8026608939335 | etot = -17.5687138789631 +704000 ekin = 2.81952809577903 | erot = 1.94266087393333 | epot = -21.8212186788769 | etot = -17.0590297091645 +705000 ekin = 2.82050127519937 | erot = 2.18154028834385 | epot = -21.7752102636878 | etot = -16.7731687001446 +706000 ekin = 1.98267828238497 | erot = 2.32706466032389 | epot = -21.7893242385512 | etot = -17.4795812958423 +707000 ekin = 1.9119199256382 | erot = 2.05897787647106 | epot = -21.8430722730707 | etot = -17.8721744709615 +708000 ekin = 2.5016490217549 | erot = 2.18383615173375 | epot = -21.8544847432183 | etot = -17.1689995697297 +709000 ekin = 2.87304116461984 | erot = 2.56843564623617 | epot = -21.904442472254 | etot = -16.462965661398 +710000 ekin = 2.19867234802447 | erot = 2.26714812026436 | epot = -21.8819798989583 | etot = -17.4161594306695 +711000 ekin = 2.3389229861775 | erot = 1.44633862250317 | epot = -21.9197827259336 | etot = -18.1345211172529 +712000 ekin = 2.57005480809076 | erot = 2.28706559960511 | epot = -22.0346026838636 | etot = -17.1774822761678 +713000 ekin = 1.98393390580317 | erot = 2.33525788511068 | epot = -22.1280127822608 | etot = -17.8088209913469 +714000 ekin = 2.59844561627729 | erot = 2.10769412707773 | epot = -22.1916311346269 | etot = -17.4854913912719 +715000 ekin = 2.41851974197058 | erot = 3.7488852557719 | epot = -22.1607861798611 | etot = -15.9933811821187 +716000 ekin = 2.8418023132582 | erot = 2.85971600497616 | epot = -22.0686589684412 | etot = -16.3671406502068 +717000 ekin = 3.4484144493586 | erot = 3.22605040091157 | epot = -21.9727882885698 | etot = -15.2983234382996 +718000 ekin = 3.10436184228427 | erot = 3.94950630255782 | epot = -21.8709253031511 | etot = -14.817057158309 +719000 ekin = 2.37806574336789 | erot = 2.95502686702168 | epot = -21.8563367317646 | etot = -16.523244121375 +720000 ekin = 2.2124258408194 | erot = 3.13473166149202 | epot = -21.832964450767 | etot = -16.4858069484555 +721000 ekin = 1.6946894391771 | erot = 2.23193742756367 | epot = -21.7424084526643 | etot = -17.8157815859235 +722000 ekin = 1.90287140868432 | erot = 2.80483524098531 | epot = -21.7497487144859 | etot = -17.0420420648163 +723000 ekin = 2.36731223380046 | erot = 2.56327951769445 | epot = -21.6831418267135 | etot = -16.7525500752186 +724000 ekin = 1.73555921199202 | erot = 2.45238016332295 | epot = -21.6581802464112 | etot = -17.4702408710962 +725000 ekin = 2.29059437023039 | erot = 2.94575894857246 | epot = -21.7174261464808 | etot = -16.481072827678 +726000 ekin = 1.63483147798521 | erot = 2.30383185500799 | epot = -21.7564933587679 | etot = -17.8178300257747 +727000 ekin = 2.48240653489464 | erot = 3.20354227059193 | epot = -21.7912108634863 | etot = -16.1052620579997 +728000 ekin = 2.22769215153326 | erot = 2.1648907299462 | epot = -21.7890771091799 | etot = -17.3964942277004 +729000 ekin = 1.89768095869013 | erot = 1.65721672588089 | epot = -21.828690265207 | etot = -18.273792580636 +730000 ekin = 1.81050835100381 | erot = 2.15777747975243 | epot = -21.8264469741817 | etot = -17.8581611434255 +731000 ekin = 2.19898236908282 | erot = 2.98408098832205 | epot = -21.78613179764 | etot = -16.6030684402352 +732000 ekin = 2.43355047343304 | erot = 2.27170844305628 | epot = -21.6883863408736 | etot = -16.9831274243842 +733000 ekin = 3.07212273972684 | erot = 2.56783751855608 | epot = -21.7364921079322 | etot = -16.0965318496493 +734000 ekin = 2.38307322516835 | erot = 2.02726646964742 | epot = -21.7939757502944 | etot = -17.3836360554786 +735000 ekin = 2.14195880954704 | erot = 1.55624807241878 | epot = -21.8426856981853 | etot = -18.1444788162195 +736000 ekin = 2.14667447582536 | erot = 3.43698049451811 | epot = -21.9502105525335 | etot = -16.36655558219 +737000 ekin = 1.74866123585724 | erot = 3.5826697540454 | epot = -21.968815658378 | etot = -16.6374846684753 +738000 ekin = 2.03996249374858 | erot = 2.50844136963082 | epot = -22.0013918784186 | etot = -17.4529880150392 +739000 ekin = 1.85238190118677 | erot = 2.20010970404146 | epot = -22.0186271684577 | etot = -17.9661355632295 +740000 ekin = 2.8386294530065 | erot = 2.79090377324796 | epot = -22.0338814904879 | etot = -16.4043482642334 +741000 ekin = 2.46678702773208 | erot = 2.91050038280044 | epot = -22.0853235069127 | etot = -16.7080360963801 +742000 ekin = 2.7152902937519 | erot = 3.273956530725 | epot = -22.2140748190892 | etot = -16.2248279946123 +743000 ekin = 2.22536600879677 | erot = 3.2117924712642 | epot = -22.3431375024118 | etot = -16.9059790223509 +744000 ekin = 2.01371736615449 | erot = 3.7760139384218 | epot = -22.4261509869247 | etot = -16.6364196823485 +745000 ekin = 3.15730296333415 | erot = 2.31558796250712 | epot = -22.4108926873302 | etot = -16.9380017614889 +746000 ekin = 2.9774013013854 | erot = 2.63107362961469 | epot = -22.3694265664286 | etot = -16.7609516354285 +747000 ekin = 2.34209064832563 | erot = 2.04683419375202 | epot = -22.3628627944521 | etot = -17.9739379523744 +748000 ekin = 2.37156256463875 | erot = 2.40538773919509 | epot = -22.3979208424336 | etot = -17.6209705385998 +749000 ekin = 2.06136855553991 | erot = 2.76585915349199 | epot = -22.3831536512816 | etot = -17.5559259422497 +750000 ekin = 1.64656775002689 | erot = 2.38368935068671 | epot = -22.444703911786 | etot = -18.4144468110724 +751000 ekin = 1.78122844885826 | erot = 2.81833836133587 | epot = -22.533438976529 | etot = -17.9338721663349 +752000 ekin = 1.34730592473948 | erot = 1.45838401317446 | epot = -22.6090848823224 | etot = -19.8033949444084 +753000 ekin = 1.87571626319838 | erot = 2.4535466519722 | epot = -22.5588053116254 | etot = -18.2295423964548 +754000 ekin = 1.7497031355263 | erot = 2.74314075044427 | epot = -22.4698920344377 | etot = -17.9770481484671 +755000 ekin = 2.42081076696332 | erot = 2.41217357398055 | epot = -22.3964223120253 | etot = -17.5634379710815 +756000 ekin = 1.85475003398 | erot = 2.78259891044772 | epot = -22.3205962727121 | etot = -17.6832473282843 +757000 ekin = 1.97578050121357 | erot = 2.51781218539581 | epot = -22.1263927786386 | etot = -17.6328000920292 +758000 ekin = 1.22826853890876 | erot = 2.60763168332874 | epot = -21.9863700054334 | etot = -18.1504697831958 +759000 ekin = 2.21637457917735 | erot = 1.43949125248239 | epot = -22.1514665432947 | etot = -18.495600711635 +760000 ekin = 2.68033406797323 | erot = 2.41719679588396 | epot = -22.2590376675296 | etot = -17.1615068036724 +761000 ekin = 2.1753744063555 | erot = 2.27171718649737 | epot = -22.3344047362676 | etot = -17.8873131434147 +762000 ekin = 2.18577068124737 | erot = 1.66829735822053 | epot = -22.3621686129861 | etot = -18.5081005735182 +763000 ekin = 2.45478818575913 | erot = 3.35299551820638 | epot = -22.4281249366375 | etot = -16.620341232672 +764000 ekin = 2.82872579097199 | erot = 2.78775814269904 | epot = -22.4216595904294 | etot = -16.8051756567583 +765000 ekin = 1.82575545759014 | erot = 2.7623896973924 | epot = -22.3222506299713 | etot = -17.7341054749887 +766000 ekin = 2.64667028577447 | erot = 2.30816231818549 | epot = -22.1784504992491 | etot = -17.2236178952891 +767000 ekin = 2.5751886312018 | erot = 2.85636091304187 | epot = -22.0829371218307 | etot = -16.651387577587 +768000 ekin = 1.86419535586237 | erot = 2.77038508826208 | epot = -22.1032134089885 | etot = -17.4686329648641 +769000 ekin = 2.39682103653439 | erot = 2.30725355924694 | epot = -22.1808553751715 | etot = -17.4767807793902 +770000 ekin = 2.47007838986712 | erot = 3.23244425991329 | epot = -22.2845706013469 | etot = -16.5820479515665 +771000 ekin = 2.32978280625416 | erot = 2.29082247939232 | epot = -22.3223780040389 | etot = -17.7017727183924 +772000 ekin = 2.26109456847871 | erot = 3.00930315380545 | epot = -22.420252339108 | etot = -17.1498546168239 +773000 ekin = 2.23291379974972 | erot = 1.81993150945886 | epot = -22.4876821856977 | etot = -18.4348368764892 +774000 ekin = 2.82112723374611 | erot = 2.20399964233337 | epot = -22.478004597296 | etot = -17.4528777212165 +775000 ekin = 1.80765894464447 | erot = 1.85918506821001 | epot = -22.4072882679054 | etot = -18.7404442550509 +776000 ekin = 1.40021367363829 | erot = 3.15411215412014 | epot = -22.3650958887673 | etot = -17.8107700610088 +777000 ekin = 1.64184304615234 | erot = 2.80565056199556 | epot = -22.2758630382018 | etot = -17.8283694300539 +778000 ekin = 1.48552010960747 | erot = 2.23385655322065 | epot = -22.280627961357 | etot = -18.5612512985288 +779000 ekin = 1.8612416844269 | erot = 1.89467011122749 | epot = -22.3098169150752 | etot = -18.5539051194208 +780000 ekin = 1.69992943470698 | erot = 2.31253245347 | epot = -22.3678364729486 | etot = -18.3553745847716 +781000 ekin = 2.09952906112345 | erot = 2.56012058482576 | epot = -22.4462778123775 | etot = -17.7866281664283 +782000 ekin = 2.5656681981454 | erot = 1.9584872929859 | epot = -22.3478635193415 | etot = -17.8237080282102 +783000 ekin = 2.16529384416182 | erot = 2.88344914114146 | epot = -22.2446053910143 | etot = -17.1958624057111 +784000 ekin = 2.82003342353258 | erot = 2.22795791523759 | epot = -22.2211041777196 | etot = -17.1731128389495 +785000 ekin = 3.1175846654813 | erot = 2.90935771938994 | epot = -22.2344563156641 | etot = -16.2075139307928 +786000 ekin = 2.80016717549673 | erot = 3.42867564957491 | epot = -22.2496451559719 | etot = -16.0208023309003 +787000 ekin = 2.38498105317564 | erot = 3.01080705704523 | epot = -22.1644901078413 | etot = -16.7687019976204 +788000 ekin = 1.98689482841944 | erot = 2.00265266168408 | epot = -22.1102205855985 | etot = -18.120673095495 +789000 ekin = 2.4429381578802 | erot = 2.28303571912852 | epot = -22.0438356575627 | etot = -17.317861780554 +790000 ekin = 3.54942607073523 | erot = 2.80791853998027 | epot = -21.9672470303852 | etot = -15.6099024196697 +791000 ekin = 3.07978044254695 | erot = 2.4184479370232 | epot = -21.9558944305006 | etot = -16.4576660509305 +792000 ekin = 3.91878473045569 | erot = 1.9731825502165 | epot = -21.8851857762129 | etot = -15.9932184955407 +793000 ekin = 2.24379464034279 | erot = 2.58359475602037 | epot = -21.774610681239 | etot = -16.9472212848759 +794000 ekin = 2.14799943871595 | erot = 2.45378042225321 | epot = -21.6055963838422 | etot = -17.0038165228731 +795000 ekin = 1.62858645550717 | erot = 2.41208539626204 | epot = -21.4428264365968 | etot = -17.4021545848276 +796000 ekin = 2.20626767900772 | erot = 2.13905661758329 | epot = -21.3317362060421 | etot = -16.9864119094511 +797000 ekin = 1.82996184067328 | erot = 1.99906119944911 | epot = -21.3393574083459 | etot = -17.5103343682236 +798000 ekin = 2.25667499558209 | erot = 2.51245793531 | epot = -21.3768565865699 | etot = -16.6077236556778 +799000 ekin = 1.90911035219009 | erot = 2.87369878279891 | epot = -21.3617435253194 | etot = -16.5789343903304 +800000 ekin = 2.1677625897713 | erot = 2.34740172956008 | epot = -21.2761013083254 | etot = -16.7609369889941 +801000 ekin = 1.87638787205728 | erot = 1.64434088909028 | epot = -21.119685062831 | etot = -17.5989563016834 +802000 ekin = 2.22686790237101 | erot = 2.21112245128271 | epot = -21.0065136937552 | etot = -16.5685233401014 +803000 ekin = 2.68797844582697 | erot = 1.9055042783616 | epot = -20.977533512373 | etot = -16.3840507881845 +804000 ekin = 2.34860603481643 | erot = 2.89571698053518 | epot = -20.9203141084123 | etot = -15.6759910930607 +805000 ekin = 1.76197291834029 | erot = 2.71253740465393 | epot = -20.7889998983483 | etot = -16.3144895753541 +806000 ekin = 1.7473508020381 | erot = 2.06758975379032 | epot = -20.7361939926422 | etot = -16.9212534368137 +807000 ekin = 1.56935370454674 | erot = 1.70438269927346 | epot = -20.7922156879383 | etot = -17.5184792841181 +808000 ekin = 2.10918656723178 | erot = 2.39856508826456 | epot = -20.8730295437323 | etot = -16.3652778882359 +809000 ekin = 2.64218178293791 | erot = 1.51718119689586 | epot = -20.8620425969582 | etot = -16.7026796171244 +810000 ekin = 3.0961523233869 | erot = 2.66382304688042 | epot = -20.7945446198551 | etot = -15.0345692495878 +811000 ekin = 3.04477285154901 | erot = 3.63336291459452 | epot = -20.8540215443024 | etot = -14.1758857781589 +812000 ekin = 2.15160716251188 | erot = 2.79673763715996 | epot = -20.9409883926875 | etot = -15.9926435930157 +813000 ekin = 2.1868093512261 | erot = 3.1736283575579 | epot = -21.1408022790474 | etot = -15.7803645702634 +814000 ekin = 1.7209257269681 | erot = 2.995751260245 | epot = -21.2437075371712 | etot = -16.5270305499581 +815000 ekin = 2.15299829462668 | erot = 2.27035656487164 | epot = -21.2458654890398 | etot = -16.8225106295415 +816000 ekin = 2.708122450654 | erot = 1.52125307187336 | epot = -21.2616781989935 | etot = -17.0323026764662 +817000 ekin = 2.58901717437677 | erot = 2.58536627670115 | epot = -21.3956545078514 | etot = -16.2212710567734 +818000 ekin = 2.27875756856437 | erot = 2.24624264725757 | epot = -21.4318935062254 | etot = -16.9068932904035 +819000 ekin = 2.10656184615865 | erot = 3.01130039050673 | epot = -21.4327594058408 | etot = -16.3148971691754 +820000 ekin = 2.45661353119087 | erot = 2.7077529494413 | epot = -21.3798106611917 | etot = -16.2154441805595 +821000 ekin = 2.56789243532195 | erot = 2.54922758508947 | epot = -21.3170915318809 | etot = -16.1999715114695 +822000 ekin = 3.57333066089329 | erot = 2.21054956102185 | epot = -21.2861057645663 | etot = -15.5022255426512 +823000 ekin = 3.55383413213106 | erot = 2.72435850620162 | epot = -21.2727846567927 | etot = -14.99459201846 +824000 ekin = 4.1160622349429 | erot = 3.29139599112171 | epot = -21.2039659493683 | etot = -13.7965077233036 +825000 ekin = 2.91568774544338 | erot = 3.47057612959321 | epot = -21.0618933558847 | etot = -14.6756294808481 +826000 ekin = 1.71667097443836 | erot = 1.97830555981831 | epot = -20.8776766681461 | etot = -17.1827001338894 +827000 ekin = 1.87676981471836 | erot = 2.56467088925009 | epot = -20.7862250182709 | etot = -16.3447843143025 +828000 ekin = 2.38071607948713 | erot = 2.54624446499464 | epot = -20.7057379171108 | etot = -15.778777372629 +829000 ekin = 2.23087866970087 | erot = 1.78456567522682 | epot = -20.6078136299299 | etot = -16.5923692850022 +830000 ekin = 2.54758016482261 | erot = 2.32440405635605 | epot = -20.4881081818274 | etot = -15.6161239606488 +831000 ekin = 2.68445862644274 | erot = 2.08263260479755 | epot = -20.3542193485845 | etot = -15.5871281173442 +832000 ekin = 2.63412360308726 | erot = 2.01244922883234 | epot = -20.215817212176 | etot = -15.5692443802564 +833000 ekin = 2.52816532834198 | erot = 2.59604450500368 | epot = -20.1546011863619 | etot = -15.0303913530162 +834000 ekin = 2.89178882882708 | erot = 2.32656568068785 | epot = -20.154457994043 | etot = -14.9361034845281 +835000 ekin = 2.77377023733645 | erot = 2.76167763911259 | epot = -20.2925945781538 | etot = -14.7571467017048 +836000 ekin = 2.5461758373878 | erot = 2.86272526489883 | epot = -20.4572179712235 | etot = -15.0483168689368 +837000 ekin = 1.73852270651188 | erot = 1.97943492340463 | epot = -20.5100877279363 | etot = -16.7921300980198 +838000 ekin = 1.97190789156808 | erot = 2.79058337256635 | epot = -20.5305299708184 | etot = -15.7680387066839 +839000 ekin = 1.97773711155226 | erot = 2.72413991034567 | epot = -20.5265807034224 | etot = -15.8247036815245 +840000 ekin = 1.7232963874871 | erot = 2.96738113282628 | epot = -20.6321231069653 | etot = -15.9414455866519 +841000 ekin = 2.83071457484449 | erot = 2.84941397463216 | epot = -20.7926258530586 | etot = -15.112497303582 +842000 ekin = 2.59731855411368 | erot = 2.84178819703383 | epot = -20.8313063579289 | etot = -15.3921996067814 +843000 ekin = 2.04928376150596 | erot = 2.6128843549826 | epot = -20.8099267672999 | etot = -16.1477586508114 +844000 ekin = 1.54583411960153 | erot = 1.93893729147582 | epot = -20.8613105352918 | etot = -17.3765391242145 +845000 ekin = 2.313825406008 | erot = 2.32466241883302 | epot = -20.9823282893206 | etot = -16.3438404644796 +846000 ekin = 2.08903634512998 | erot = 2.31578856009952 | epot = -21.0646153757685 | etot = -16.659790470539 +847000 ekin = 2.4800137362118 | erot = 2.63006614696695 | epot = -21.0262265568772 | etot = -15.9161466736984 +848000 ekin = 2.15184282735255 | erot = 1.47311006297176 | epot = -21.0583979355086 | etot = -17.4334450451843 +849000 ekin = 2.01842760273387 | erot = 2.48110730715332 | epot = -21.0805165806607 | etot = -16.5809816707735 +850000 ekin = 2.55741512224125 | erot = 2.68263416508461 | epot = -21.0773082596903 | etot = -15.8372589723645 +851000 ekin = 2.18005669935449 | erot = 2.93569398882535 | epot = -21.0924777064982 | etot = -15.9767270183184 +852000 ekin = 2.4696261459638 | erot = 2.4702657660563 | epot = -21.121182921383 | etot = -16.1812910093629 +853000 ekin = 2.39950550338299 | erot = 2.98750142132015 | epot = -21.0612995182632 | etot = -15.67429259356 +854000 ekin = 2.33465924490093 | erot = 2.85274307519464 | epot = -20.968723969517 | etot = -15.7813216494214 +855000 ekin = 2.34227388182979 | erot = 2.06894784165371 | epot = -20.9841257021182 | etot = -16.5729039786347 +856000 ekin = 2.50117711580693 | erot = 2.74791206324422 | epot = -20.8738269143244 | etot = -15.6247377352733 +857000 ekin = 2.54090672086302 | erot = 3.01990349760065 | epot = -20.7453092144205 | etot = -15.1844989959569 +858000 ekin = 3.06946696795817 | erot = 2.15496603972173 | epot = -20.6851307548641 | etot = -15.4606977471842 +859000 ekin = 2.8502330341827 | erot = 2.24419946408453 | epot = -20.6787263175177 | etot = -15.5842938192505 +860000 ekin = 2.81341243833324 | erot = 1.5197461937082 | epot = -20.6783502445099 | etot = -16.3451916124685 +861000 ekin = 2.27419936469317 | erot = 2.84736568193217 | epot = -20.6476685348769 | etot = -15.5261034882516 +862000 ekin = 2.99814535919906 | erot = 1.87200304458178 | epot = -20.6714218686896 | etot = -15.8012734649088 +863000 ekin = 2.82320132781549 | erot = 1.77959785908837 | epot = -20.7642045825074 | etot = -16.1614053956036 +864000 ekin = 2.91892607599648 | erot = 2.64325528924267 | epot = -20.9317153856013 | etot = -15.3695340203621 +865000 ekin = 3.32989545880503 | erot = 2.25510784979563 | epot = -21.0557741374338 | etot = -15.4707708288331 +866000 ekin = 2.85710406140164 | erot = 3.16185395635697 | epot = -21.1425088224093 | etot = -15.1235508046507 +867000 ekin = 2.74742982523498 | erot = 3.06773761977147 | epot = -21.134531707449 | etot = -15.3193642624426 +868000 ekin = 2.1948650568198 | erot = 2.22458860510737 | epot = -21.0697126630058 | etot = -16.6502590010787 +869000 ekin = 2.92239964068215 | erot = 2.50065925324415 | epot = -21.0149378764857 | etot = -15.5918789825594 +870000 ekin = 2.48931117933877 | erot = 2.13038554226924 | epot = -20.9976655364141 | etot = -16.3779688148061 +871000 ekin = 2.19107246828585 | erot = 2.37839051284131 | epot = -20.8765191273408 | etot = -16.3070561462136 +872000 ekin = 1.55081886521514 | erot = 2.09762459684259 | epot = -20.8521940121747 | etot = -17.2037505501169 +873000 ekin = 1.3896067615701 | erot = 2.27757856660909 | epot = -20.9255865429236 | etot = -17.2584012147444 +874000 ekin = 1.41282979514325 | erot = 2.76881886831623 | epot = -21.0901483490343 | etot = -16.9084996855748 +875000 ekin = 1.18979270807644 | erot = 2.71872907877545 | epot = -21.2270266717576 | etot = -17.3185048849058 +876000 ekin = 1.81100671707876 | erot = 2.98963277694409 | epot = -21.2472610575188 | etot = -16.4466215634959 +877000 ekin = 2.36243541111364 | erot = 2.03609143795483 | epot = -21.3277863705839 | etot = -16.9292595215154 +878000 ekin = 2.1245196182468 | erot = 1.75451707226955 | epot = -21.3222506595257 | etot = -17.4432139690093 +879000 ekin = 2.2716997631568 | erot = 2.70191568133046 | epot = -21.3119311913778 | etot = -16.3383157468906 +880000 ekin = 2.68326313012635 | erot = 2.77340532358103 | epot = -21.3535728447366 | etot = -15.8969043910292 +881000 ekin = 2.87483307600208 | erot = 2.33652901733377 | epot = -21.3292700652532 | etot = -16.1179079719173 +882000 ekin = 2.32758906799515 | erot = 2.16795489269516 | epot = -21.2584233833351 | etot = -16.7628794226448 +883000 ekin = 2.35908631800798 | erot = 1.97904048991531 | epot = -21.0655746410777 | etot = -16.7274478331544 +884000 ekin = 2.52269362644082 | erot = 2.25025361307445 | epot = -20.9641879640375 | etot = -16.1912407245222 +885000 ekin = 2.8471189843883 | erot = 2.26506458535077 | epot = -20.9641383727441 | etot = -15.8519548030051 +886000 ekin = 3.18322288605135 | erot = 1.73470875511279 | epot = -21.0012427194847 | etot = -16.0833110783206 +887000 ekin = 2.68813414464725 | erot = 2.50204216522368 | epot = -21.067976555709 | etot = -15.8778002458381 +888000 ekin = 2.15187544250473 | erot = 2.83221089603913 | epot = -21.17639007923 | etot = -16.1923037406862 +889000 ekin = 2.16956995574787 | erot = 2.20198656261183 | epot = -21.1017572530618 | etot = -16.7302007347021 +890000 ekin = 1.78556825977743 | erot = 2.98410700070926 | epot = -21.186208638226 | etot = -16.4165333777393 +891000 ekin = 1.64917016933854 | erot = 2.27750403923458 | epot = -21.3189640243096 | etot = -17.3922898157365 +892000 ekin = 1.96583947510742 | erot = 2.36271973263346 | epot = -21.4596361006042 | etot = -17.1310768928633 +893000 ekin = 1.79314340564254 | erot = 1.8411107489992 | epot = -21.5470179462123 | etot = -17.9127637915705 +894000 ekin = 2.81442382935654 | erot = 2.80759818283316 | epot = -21.6538835081476 | etot = -16.0318614959579 +895000 ekin = 2.0070369904664 | erot = 2.75374249882318 | epot = -21.7499760057857 | etot = -16.9891965164961 +896000 ekin = 1.6507008342202 | erot = 2.56296228195539 | epot = -21.8927812332095 | etot = -17.6791181170339 +897000 ekin = 1.78139405234358 | erot = 2.35356223356246 | epot = -22.0286409132692 | etot = -17.8936846273632 +898000 ekin = 1.85207490030026 | erot = 2.3928555728648 | epot = -22.0495390022753 | etot = -17.8046085291102 +899000 ekin = 1.66216066819287 | erot = 3.04222938639382 | epot = -21.9579747350567 | etot = -17.25358468047 +900000 ekin = 2.15165827067079 | erot = 2.62356927804175 | epot = -21.9156104880732 | etot = -17.1403829393607 +901000 ekin = 2.41248642142908 | erot = 2.69714418093217 | epot = -21.9837417963999 | etot = -16.8741111940386 +902000 ekin = 2.57545214239909 | erot = 2.40635843208183 | epot = -21.996436412966 | etot = -17.0146258384851 +903000 ekin = 2.40335601179059 | erot = 2.4057541752901 | epot = -22.0230111828253 | etot = -17.2139009957446 +904000 ekin = 1.99365997109403 | erot = 3.12264199705152 | epot = -22.0954468558152 | etot = -16.9791448876697 +905000 ekin = 2.45160047861299 | erot = 2.11889478277434 | epot = -22.0620083174753 | etot = -17.4915130560879 +906000 ekin = 2.69446662881178 | erot = 1.66991631401456 | epot = -22.0555442490735 | etot = -17.6911613062471 +907000 ekin = 2.5734498863711 | erot = 2.16877319112329 | epot = -22.0376984236082 | etot = -17.2954753461138 +908000 ekin = 2.9646776076989 | erot = 2.40252252045294 | epot = -22.0191047803794 | etot = -16.6519046522276 +909000 ekin = 3.12793409264582 | erot = 2.12009742665766 | epot = -22.0610667288554 | etot = -16.8130352095519 +910000 ekin = 2.92206025021313 | erot = 3.50302372345592 | epot = -22.1277774480557 | etot = -15.7026934743867 +911000 ekin = 1.85381948048669 | erot = 2.73401011795404 | epot = -22.1683975531304 | etot = -17.5805679546896 +912000 ekin = 2.64405242900445 | erot = 1.86324838607163 | epot = -22.2002570143971 | etot = -17.692956199321 +913000 ekin = 2.46824283660223 | erot = 2.0308633546605 | epot = -22.3203806242275 | etot = -17.8212744329647 +914000 ekin = 2.01871966356282 | erot = 2.94283156821207 | epot = -22.3513452914152 | etot = -17.3897940596404 +915000 ekin = 2.82676643872102 | erot = 2.11643553756712 | epot = -22.3640471312087 | etot = -17.4208451549205 +916000 ekin = 2.54227707175729 | erot = 3.23335822897873 | epot = -22.4652663102875 | etot = -16.6896310095515 +917000 ekin = 2.31676859881433 | erot = 2.2427200582576 | epot = -22.463585281336 | etot = -17.9040966242641 +918000 ekin = 2.08681780124233 | erot = 2.05685815910104 | epot = -22.3748058531193 | etot = -18.231129892776 +919000 ekin = 2.60282015977208 | erot = 2.38968293687319 | epot = -22.3822670579485 | etot = -17.3897639613032 +920000 ekin = 3.21847224306531 | erot = 2.75010700480466 | epot = -22.4646189595793 | etot = -16.4960397117093 +921000 ekin = 2.67829101318104 | erot = 1.98386933580364 | epot = -22.5250186592845 | etot = -17.8628583102998 +922000 ekin = 1.43283799739773 | erot = 1.5210967069851 | epot = -22.5925015236451 | etot = -19.6385668192623 +923000 ekin = 1.69052063428542 | erot = 1.88300391650268 | epot = -22.66377714455 | etot = -19.0902525937619 +924000 ekin = 2.14340021014736 | erot = 1.52248843908134 | epot = -22.6402388027506 | etot = -18.9743501535219 +925000 ekin = 2.26091939109784 | erot = 1.33050454776921 | epot = -22.5227280014394 | etot = -18.9313040625724 +926000 ekin = 2.00930540350536 | erot = 2.07372939007629 | epot = -22.4428200376094 | etot = -18.3597852440277 +927000 ekin = 2.53289082621251 | erot = 1.99783542507574 | epot = -22.5727269691716 | etot = -18.0420007178833 +928000 ekin = 2.57275295957812 | erot = 2.50503787417693 | epot = -22.7397714760282 | etot = -17.6619806422732 +929000 ekin = 2.66131598383108 | erot = 1.82871097568713 | epot = -22.7889092091996 | etot = -18.2988822496814 +930000 ekin = 2.41369096322635 | erot = 2.00598415451171 | epot = -22.802343205586 | etot = -18.3826680878479 +931000 ekin = 3.02636364754007 | erot = 2.115962250161 | epot = -22.7562575819635 | etot = -17.6139316842625 +932000 ekin = 2.34573343934799 | erot = 1.88269819474441 | epot = -22.8028018252265 | etot = -18.5743701911341 +933000 ekin = 2.16951834533283 | erot = 2.85677231086964 | epot = -22.8240172791919 | etot = -17.7977266229894 +934000 ekin = 2.17177152489559 | erot = 2.1194660688678 | epot = -22.8652321779361 | etot = -18.5739945841727 +935000 ekin = 2.34485090948927 | erot = 2.23417606918545 | epot = -22.85888707632 | etot = -18.2798600976452 +936000 ekin = 2.28188124919415 | erot = 2.53015822921572 | epot = -22.9782518612072 | etot = -18.1662123827973 +937000 ekin = 2.3061925494295 | erot = 2.82857457174385 | epot = -23.071665648819 | etot = -17.9368985276457 +938000 ekin = 2.44229226509271 | erot = 2.00737414808353 | epot = -23.1363676072136 | etot = -18.6867011940373 +939000 ekin = 2.97744015155649 | erot = 2.1021287084213 | epot = -23.1206613400026 | etot = -18.0410924800248 +940000 ekin = 3.74219661265262 | erot = 2.68184060115531 | epot = -23.0494489680042 | etot = -16.6254117541962 +941000 ekin = 3.1130700754106 | erot = 2.2870034463699 | epot = -22.9451834918749 | etot = -17.5451099700944 +942000 ekin = 3.46654816859628 | erot = 1.87509182259239 | epot = -22.9048558084884 | etot = -17.5632158172997 +943000 ekin = 3.79224818385641 | erot = 2.70927084823339 | epot = -22.8698482349086 | etot = -16.3683292028188 +944000 ekin = 2.65995525590795 | erot = 2.74912726816423 | epot = -22.8317889960132 | etot = -17.422706471941 +945000 ekin = 2.54659137616624 | erot = 2.02239421261018 | epot = -22.725938832337 | etot = -18.1569532435606 +946000 ekin = 2.46388617435412 | erot = 1.67037983156324 | epot = -22.5545307163887 | etot = -18.4202647104713 +947000 ekin = 2.40803821488282 | erot = 1.99424876436282 | epot = -22.4581247656853 | etot = -18.0558377864397 +948000 ekin = 3.53604042034895 | erot = 2.57997877434838 | epot = -22.3226574127033 | etot = -16.206638218006 +949000 ekin = 2.98854271807069 | erot = 2.434764866082 | epot = -22.1081978358246 | etot = -16.6848902516719 +950000 ekin = 1.85098760333696 | erot = 3.0113849918017 | epot = -21.9481390655564 | etot = -17.0857664704178 +951000 ekin = 2.24140231384639 | erot = 2.36101456496684 | epot = -21.9054305662226 | etot = -17.3030136874094 +952000 ekin = 2.1767459614223 | erot = 1.66164476273624 | epot = -21.8857446244283 | etot = -18.0473539002697 +953000 ekin = 2.32434436644844 | erot = 1.96780923551529 | epot = -21.864089307184 | etot = -17.5719357052203 +954000 ekin = 1.49071594272054 | erot = 3.34931219540537 | epot = -21.7966718941878 | etot = -16.9566437560618 +955000 ekin = 1.88457697665867 | erot = 2.69006961792184 | epot = -21.7221575712775 | etot = -17.147510976697 +956000 ekin = 1.69307087749046 | erot = 2.16469646035311 | epot = -21.6721199805376 | etot = -17.814352642694 +957000 ekin = 1.73487330688787 | erot = 1.64307450157792 | epot = -21.6559256952543 | etot = -18.2779778867885 +958000 ekin = 1.60385894866933 | erot = 2.19168737006627 | epot = -21.6476897105175 | etot = -17.8521433917819 +959000 ekin = 2.59262245343361 | erot = 2.48219361032086 | epot = -21.6596277279706 | etot = -16.5848116642161 +960000 ekin = 2.55386671368679 | erot = 2.05771846301768 | epot = -21.6626200672138 | etot = -17.0510348905093 +961000 ekin = 2.27765806186204 | erot = 2.17958354193562 | epot = -21.6544957188758 | etot = -17.1972541150782 +962000 ekin = 1.66004639932187 | erot = 3.51004740828816 | epot = -21.6650529510449 | etot = -16.4949591434349 +963000 ekin = 1.98935936955203 | erot = 1.50490949194663 | epot = -21.6088711497269 | etot = -18.1146022882282 +964000 ekin = 2.17983717879189 | erot = 2.29031074234418 | epot = -21.5586262428098 | etot = -17.0884783216737 +965000 ekin = 2.10787439045543 | erot = 2.3221077885109 | epot = -21.5497920382512 | etot = -17.1198098592849 +966000 ekin = 3.1408040905672 | erot = 3.41823133718854 | epot = -21.5836404263088 | etot = -15.024604998553 +967000 ekin = 3.0568623124503 | erot = 2.1733206632131 | epot = -21.5260931467358 | etot = -16.2959101710724 +968000 ekin = 2.05064192877792 | erot = 2.14124924922397 | epot = -21.4479972163209 | etot = -17.256106038319 +969000 ekin = 2.21517858837652 | erot = 2.21735686304378 | epot = -21.3822587820383 | etot = -16.949723330618 +970000 ekin = 2.44665062708039 | erot = 2.63919176763313 | epot = -21.3192840477868 | etot = -16.2334416530733 +971000 ekin = 2.47241679333997 | erot = 2.68621090896417 | epot = -21.3036698600044 | etot = -16.1450421577003 +972000 ekin = 3.18976408247808 | erot = 2.45901954667695 | epot = -21.2523934460448 | etot = -15.6036098168898 +973000 ekin = 3.35475115149161 | erot = 2.61012752320778 | epot = -21.183068859057 | etot = -15.2181901843576 +974000 ekin = 2.71127807449815 | erot = 2.12974355852032 | epot = -21.0816906098712 | etot = -16.2406689768528 +975000 ekin = 1.81295894463494 | erot = 2.0759564976921 | epot = -20.9964165264669 | etot = -17.1075010841398 +976000 ekin = 2.37619926790761 | erot = 1.37981441384236 | epot = -20.8930101654836 | etot = -17.1369964837336 +977000 ekin = 2.85555210767404 | erot = 3.03619369635208 | epot = -21.0095574945917 | etot = -15.1178116905656 +978000 ekin = 3.13849116757388 | erot = 3.01118356119965 | epot = -21.0732326779663 | etot = -14.9235579491928 +979000 ekin = 3.64170438280054 | erot = 2.4612126795782 | epot = -20.9593695826044 | etot = -14.8564525202257 +980000 ekin = 3.43680535726821 | erot = 3.27333588575053 | epot = -20.9004670674903 | etot = -14.1903258244715 +981000 ekin = 2.95806185202903 | erot = 2.46811293942083 | epot = -20.9868038459701 | etot = -15.5606290545202 +982000 ekin = 2.05823037945997 | erot = 2.23573651589999 | epot = -21.0420814071854 | etot = -16.7481145118254 +983000 ekin = 2.5553610304344 | erot = 1.97272050888114 | epot = -21.0434200461188 | etot = -16.5153385068032 +984000 ekin = 2.32140326985734 | erot = 2.58284655378618 | epot = -21.0826601835729 | etot = -16.1784103599294 +985000 ekin = 2.30327577152247 | erot = 3.01569210622987 | epot = -21.1731422974947 | etot = -15.8541744197424 +986000 ekin = 2.0247579133688 | erot = 2.17885674714069 | epot = -21.2745593334952 | etot = -17.0709446729857 +987000 ekin = 2.38610984160001 | erot = 1.60437579739602 | epot = -21.2569575649582 | etot = -17.2664719259622 +988000 ekin = 2.73926231299059 | erot = 2.71146350841208 | epot = -21.1552791211025 | etot = -15.7045532996999 +989000 ekin = 2.26697151561908 | erot = 2.87750604798637 | epot = -21.0937789068058 | etot = -15.9493013432004 +990000 ekin = 2.20943106152859 | erot = 2.59684886899357 | epot = -21.0203331776818 | etot = -16.2140532471596 +991000 ekin = 2.18249266283082 | erot = 2.54649657411172 | epot = -20.9130337682104 | etot = -16.1840445312679 +992000 ekin = 1.6979885228163 | erot = 2.49592807829765 | epot = -20.97584958751 | etot = -16.781932986396 +993000 ekin = 1.37413745875443 | erot = 1.97736806672932 | epot = -21.0653195519547 | etot = -17.713814026471 +994000 ekin = 1.46489942286098 | erot = 2.9578292103502 | epot = -21.126186746174 | etot = -16.7034581129629 +995000 ekin = 2.313206084368 | erot = 1.68064795849453 | epot = -21.1907262676309 | etot = -17.1968722247684 +996000 ekin = 2.91635623044139 | erot = 2.86817278212845 | epot = -21.1749728841882 | etot = -15.3904438716184 +997000 ekin = 3.14117227050211 | erot = 2.13892951607983 | epot = -21.1714996184258 | etot = -15.8913978318439 +998000 ekin = 2.24297046385175 | erot = 3.02327291553881 | epot = -21.1032039558864 | etot = -15.8369605764958 +999000 ekin = 2.61553981530106 | erot = 1.7387289184571 | epot = -21.0217257279766 | etot = -16.6674569942185 +1000000 ekin = 2.34012577497833 | erot = 2.86436388995813 | epot = -21.0201566044041 | etot = -15.8156669394676 + 1000000 0.10400559 -1.3746133 0.060853481 -1.1675019 0.00013752759 +Loop time of 59.4195 on 4 procs for 1000000 steps with 16 atoms + +Performance: 14540.686 tau/day, 16829.497 timesteps/s +96.3% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.0304 | 20.212 | 37.839 | 369.5 | 34.02 +Bond | 0.12844 | 0.57006 | 0.95643 | 49.6 | 0.96 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 4.3935 | 5.5635 | 6.7052 | 44.2 | 9.36 +Output | 2.3e-05 | 3.575e-05 | 4.1e-05 | 0.0 | 0.00 +Modify | 0.3513 | 3.4695 | 6.4366 | 144.3 | 5.84 +Other | | 29.6 | | | 49.82 + +Nlocal: 4 ave 8 max 0 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Nghost: 11 ave 14 max 8 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Neighs: 46 ave 89 max 0 min +Histogram: 1 1 0 0 0 0 0 0 0 2 + +Total # of neighbors = 184 +Ave neighs/atom = 11.5 +Ave special neighs/atom = 3.75 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:59 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.1 deleted file mode 100644 index ba36d696fb..0000000000 --- a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.1 +++ /dev/null @@ -1,178 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -variable number equal 2 -variable ofreq equal 1000 -variable efreq equal 1000 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex2 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 16 atoms - reading velocities ... - 16 velocities - 16 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 13 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 6 = max # of special neighbors - -set atom * mass 3.1575 - 16 settings made for mass - -group all type 1 4 -16 atoms in group all - -# oxDNA bond interactions - FENE backbone -bond_style oxdna2/fene -bond_coeff * 2.0 0.25 0.7564 - -# oxDNA pair interactions -pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh -pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 -pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 -pair_coeff * * oxdna2/dh 0.1 1.0 0.815 - -# NVE ensemble -#fix 1 all nve/dot -fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -#fix 3 all balance 10000 1.1 rcb - -#compute mol all chunk/atom molecule -#compute mychunk all vcm/chunk mol -#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector - -#dump pos all xyz ${ofreq} traj.${number}.xyz - -#compute quat all property/atom quatw quati quatj quatk -#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] -#dump_modify quat sort id -#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" - -compute erot all erotate/asphere -compute ekin all ke -compute epot all pe -variable erot equal c_erot -variable ekin equal c_ekin -variable epot equal c_epot -variable etot equal c_erot+c_ekin+c_epot -fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes -fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes - -#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz -#dump_modify out sort id -#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" - -run 10000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.6274 - ghost atom cutoff = 2.6274 - binsize = 1.3137, bins = 31 31 31 - 6 neighbor lists, perpetual/occasional/extra = 6 0 0 - (1) pair oxdna2/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna2/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna2/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna2/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna2/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (6) pair oxdna2/dh, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 3.025 | 3.025 | 3.025 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.5358787 0.0096742456 -1.5262045 -7.9568629e-05 -1000 ekin = 1.54282272464468 | erot = 1.71757897250772 | epot = -24.4403527731341 | etot = -21.1799510759817 -2000 ekin = 1.86109566690716 | erot = 1.93804145796026 | epot = -24.3759816748265 | etot = -20.5768445499591 -3000 ekin = 2.68769182431188 | erot = 2.14559269500086 | epot = -24.2916556822451 | etot = -19.4583711629324 -4000 ekin = 2.04710303757243 | erot = 1.48774072590987 | epot = -24.190371461807 | etot = -20.6555276983247 -5000 ekin = 1.77654023802719 | erot = 2.534186505221 | epot = -24.1246365663843 | etot = -19.8139098231361 -6000 ekin = 3.12253137872527 | erot = 2.04028266818831 | epot = -24.0491248750916 | etot = -18.886310828178 -7000 ekin = 3.22418765752177 | erot = 2.72037570174023 | epot = -23.9458569915548 | etot = -18.0012936322928 -8000 ekin = 2.83204202112963 | erot = 2.67060276413777 | epot = -23.9211291529766 | etot = -18.4184843677092 -9000 ekin = 2.69585642754481 | erot = 2.59559820250212 | epot = -23.8340823338302 | etot = -18.5426277037833 -10000 ekin = 2.66058119525512 | erot = 1.95965933336077 | epot = -23.7132443170725 | etot = -19.0930037884566 - 10000 0.11824805 -1.4953627 0.013284973 -1.3157914 -0.00012999454 -Loop time of 0.32781 on 1 procs for 10000 steps with 16 atoms - -Performance: 26356.746 tau/day, 30505.493 timesteps/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.24211 | 0.24211 | 0.24211 | 0.0 | 73.86 -Bond | 0.0075173 | 0.0075173 | 0.0075173 | 0.0 | 2.29 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.0014515 | 0.0014515 | 0.0014515 | 0.0 | 0.44 -Output | 5.4836e-06 | 5.4836e-06 | 5.4836e-06 | 0.0 | 0.00 -Modify | 0.073331 | 0.073331 | 0.073331 | 0.0 | 22.37 -Other | | 0.003398 | | | 1.04 - -Nlocal: 16 ave 16 max 16 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 116 ave 116 max 116 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 116 -Ave neighs/atom = 7.25 -Ave special neighs/atom = 3.75 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.4 deleted file mode 100644 index 3237d4849e..0000000000 --- a/examples/USER/cgdna/examples/oxDNA2/duplex2/log.27Nov18.duplex2.g++.4 +++ /dev/null @@ -1,178 +0,0 @@ -LAMMPS (27 Nov 2018) - using 1 OpenMP thread(s) per MPI task -variable number equal 2 -variable ofreq equal 1000 -variable efreq equal 1000 - -units lj - -dimension 3 - -newton off - -boundary p p p - -atom_style hybrid bond ellipsoid -atom_modify sort 0 1.0 - -# Pair interactions require lists of neighbours to be calculated -neighbor 1.0 bin -neigh_modify every 1 delay 0 check yes - -read_data data.duplex2 - orthogonal box = (-20 -20 -20) to (20 20 20) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 16 atoms - reading velocities ... - 16 velocities - 16 ellipsoids - scanning bonds ... - 2 = max bonds/atom - reading bonds ... - 13 bonds - 2 = max # of 1-2 neighbors - 2 = max # of 1-3 neighbors - 4 = max # of 1-4 neighbors - 6 = max # of special neighbors - -set atom * mass 3.1575 - 16 settings made for mass - -group all type 1 4 -16 atoms in group all - -# oxDNA bond interactions - FENE backbone -bond_style oxdna2/fene -bond_coeff * 2.0 0.25 0.7564 - -# oxDNA pair interactions -pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh -pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 -pair_coeff * * oxdna2/stk seqav 0.1 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 -pair_coeff * * oxdna2/hbond seqav 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 1 4 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff 2 3 oxdna2/hbond seqav 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 -pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 -pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 -pair_coeff * * oxdna2/dh 0.1 1.0 0.815 - -# NVE ensemble -#fix 1 all nve/dot -fix 1 all nve/dotc/langevin 0.1 0.1 0.03 457145 angmom 10 -#fix 1 all nve/asphere -#fix 2 all langevin 0.1 0.1 0.03 457145 angmom 10 - -timestep 1e-5 - -#comm_style tiled -#fix 3 all balance 10000 1.1 rcb - -#compute mol all chunk/atom molecule -#compute mychunk all vcm/chunk mol -#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector - -#dump pos all xyz ${ofreq} traj.${number}.xyz - -#compute quat all property/atom quatw quati quatj quatk -#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] -#dump_modify quat sort id -#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" - -compute erot all erotate/asphere -compute ekin all ke -compute epot all pe -variable erot equal c_erot -variable ekin equal c_ekin -variable epot equal c_epot -variable etot equal c_erot+c_ekin+c_epot -fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes -fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes - -#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz -#dump_modify out sort id -#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" - -run 10000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 2.6274 - ghost atom cutoff = 2.6274 - binsize = 1.3137, bins = 31 31 31 - 6 neighbor lists, perpetual/occasional/extra = 6 0 0 - (1) pair oxdna2/excv, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard - (2) pair oxdna2/stk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (3) pair oxdna2/hbond, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (4) pair oxdna2/xstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (5) pair oxdna2/coaxstk, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none - (6) pair oxdna2/dh, perpetual, copy from (1) - attributes: half, newton off - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 7.777 | 7.959 | 8.142 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -1.5358787 0.0096742456 -1.5262045 -7.9568629e-05 -1000 ekin = 1.34554291364716 | erot = 2.30525041754444 | epot = -24.3924150888896 | etot = -20.741621757698 -2000 ekin = 2.15972469811184 | erot = 2.1628675965276 | epot = -24.3548203354875 | etot = -20.0322280408481 -3000 ekin = 3.26433550542939 | erot = 2.76107866472085 | epot = -24.2947953202752 | etot = -18.269381150125 -4000 ekin = 1.9203212531997 | erot = 2.13339438425299 | epot = -24.234098584123 | etot = -20.1803829466703 -5000 ekin = 1.35481075814721 | erot = 2.00854026688447 | epot = -24.1768963201279 | etot = -20.8135452950963 -6000 ekin = 2.18974627635306 | erot = 1.73271671162435 | epot = -24.1096616118305 | etot = -20.1871986238531 -7000 ekin = 2.65472853187395 | erot = 1.73258720631296 | epot = -24.0561118130561 | etot = -19.6687960748691 -8000 ekin = 2.51192327964357 | erot = 2.34132844779952 | epot = -23.9708695663488 | etot = -19.1176178389058 -9000 ekin = 2.24554900802464 | erot = 2.0522939078286 | epot = -23.874757758319 | etot = -19.5769148424658 -10000 ekin = 2.36227360512089 | erot = 1.80185994066737 | epot = -23.7793375260418 | etot = -19.6152039802535 - 10000 0.10498994 -1.5020657 0.015857071 -1.3385665 -8.8930899e-05 -Loop time of 0.291642 on 4 procs for 10000 steps with 16 atoms - -Performance: 29625.313 tau/day, 34288.557 timesteps/s -96.6% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0035026 | 0.1107 | 0.20674 | 28.3 | 37.96 -Bond | 0.00062203 | 0.0029532 | 0.0049176 | 3.6 | 1.01 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.016712 | 0.018041 | 0.01914 | 0.7 | 6.19 -Output | 5.0306e-05 | 5.424e-05 | 5.579e-05 | 0.0 | 0.02 -Modify | 0.0013862 | 0.020914 | 0.039594 | 11.7 | 7.17 -Other | | 0.139 | | | 47.65 - -Nlocal: 4 ave 8 max 0 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Nghost: 11 ave 14 max 8 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Neighs: 46 ave 89 max 0 min -Histogram: 1 1 0 0 0 0 0 0 0 2 - -Total # of neighbors = 184 -Ave neighs/atom = 11.5 -Ave special neighs/atom = 3.75 -Neighbor list builds = 0 -Dangerous builds = 0 - -#write_restart config.${number}.* -Total wall time: 0:00:00 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex3/data.duplex3 b/examples/USER/cgdna/examples/oxDNA2/duplex3/data.duplex3 new file mode 100644 index 0000000000..bbd584163b --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex3/data.duplex3 @@ -0,0 +1,73 @@ +# LAMMPS data file +10 atoms +10 ellipsoids +8 bonds + +4 atom types +1 bond types + +# System size +-20.000000 20.000000 xlo xhi +-20.000000 20.000000 ylo yhi +-20.000000 20.000000 zlo zhi + +Masses + +1 1.0 +2 1.0 +3 1.0 +4 1.0 + +# Atom-ID, type, position, molecule-ID, ellipsoid flag, density +Atoms + +1 1 -6.000000000000001e-01 0.000000000000000e+00 0.000000000000000e+00 1 1 1 +2 2 -4.860249842674776e-01 -3.518234140414736e-01 3.897628551303122e-01 1 1 1 +3 3 -1.874009511073395e-01 -5.699832309147915e-01 7.795257102606244e-01 1 1 1 +4 4 1.824198365552941e-01 -5.715968887521518e-01 1.169288565390937e+00 1 1 1 +5 1 4.829362784135484e-01 -3.560513319622209e-01 1.559051420521249e+00 1 1 1 +6 4 -4.829362784135484e-01 3.560513319622209e-01 1.559051420521249e+00 2 1 1 +7 1 -1.824198365552941e-01 5.715968887521516e-01 1.169288565390937e+00 2 1 1 +8 2 1.874009511073395e-01 5.699832309147913e-01 7.795257102606243e-01 2 1 1 +9 3 4.860249842674775e-01 3.518234140414733e-01 3.897628551303121e-01 2 1 1 +10 4 5.999999999999996e-01 -1.332267629550188e-16 -1.110223024625157e-16 2 1 1 + +# Atom-ID, translational velocity, angular momentum +Velocities + +1 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +2 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +3 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +4 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +5 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +6 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +7 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +8 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +9 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +10 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 + +# Atom-ID, shape, quaternion +Ellipsoids + +1 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 1.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 0.000000000000000e+00 +2 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 9.513258223252946e-01 0.000000000000000e+00 0.000000000000000e+00 3.081869234362515e-01 +3 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 8.100416404457962e-01 0.000000000000000e+00 0.000000000000000e+00 5.863723567357894e-01 +4 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 5.899012371043606e-01 0.000000000000000e+00 0.000000000000000e+00 8.074754054847398e-01 +5 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 3.123349185122326e-01 0.000000000000000e+00 0.000000000000000e+00 9.499720515246527e-01 +6 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 0.000000000000000e+00 9.499720515246527e-01 -3.123349185122326e-01 -0.000000000000000e+00 +7 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 0.000000000000000e+00 8.074754054847401e-01 -5.899012371043604e-01 0.000000000000000e+00 +8 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 0.000000000000000e+00 5.863723567357896e-01 -8.100416404457959e-01 0.000000000000000e+00 +9 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 -0.000000000000000e+00 -3.081869234362514e-01 9.513258223252947e-01 0.000000000000000e+00 +10 3.1622776601683795+00 3.1622776601683795+00 3.1622776601683795+00 -0.000000000000000e+00 1.110223024625157e-16 1.000000000000000e+00 -0.000000000000000e+00 + +# Bond topology +Bonds + +1 1 1 2 +2 1 2 3 +3 1 3 4 +4 1 4 5 +5 1 6 7 +6 1 7 8 +7 1 8 9 +8 1 9 10 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex3/in.duplex3 b/examples/USER/cgdna/examples/oxDNA2/duplex3/in.duplex3 new file mode 100644 index 0000000000..51d6334f55 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex3/in.duplex3 @@ -0,0 +1,79 @@ +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex3 + +set atom * mass 1.0 + +group all type 1 4 + +# oxDNA bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna2/stk seqdep ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 + +# NVE ensemble +fix 1 all nve/dot +#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 + +#write_restart config.${number}.* diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex3/log.18Jun19.duplex3.g++.1 b/examples/USER/cgdna/examples/oxDNA2/duplex3/log.18Jun19.duplex3.g++.1 new file mode 100644 index 0000000000..6b8b7161d5 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex3/log.18Jun19.duplex3.g++.1 @@ -0,0 +1,1172 @@ +LAMMPS (18 Jun 2019) +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex3 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + 10 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 8 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000113 secs + read_data CPU = 0.00275 secs + +set atom * mass 1.0 + 10 settings made for mass + +group all type 1 4 +10 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna2/stk seqdep ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 +pair_coeff * * oxdna2/dh 0.1 1.0 0.815 + +# NVE ensemble +fix 1 all nve/dot +#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.6274 + ghost atom cutoff = 2.6274 + binsize = 1.3137, bins = 31 31 31 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna2/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.023 | 3.023 | 3.023 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.4720158 0.009525411 -1.4624904 3.1370518e-06 +1000 ekin = 0.00366431201929618 | erot = 0.00193726360267488 | epot = -14.630505317301 | etot = -14.624903741679 +2000 ekin = 0.0144775076075466 | erot = 0.00770914672938582 | epot = -14.6470903960565 | etot = -14.6249037417196 +3000 ekin = 0.0319122186081549 | erot = 0.0171972328649101 | epot = -14.6740131932573 | etot = -14.6249037417842 +4000 ekin = 0.0551283043509704 | erot = 0.0302085305548002 | epot = -14.7102405767754 | etot = -14.6249037418696 +5000 ekin = 0.0830285165715823 | erot = 0.0464820547541705 | epot = -14.7544143132963 | etot = -14.6249037419705 +6000 ekin = 0.114331121546757 | erot = 0.0656980211282096 | epot = -14.8049328847556 | etot = -14.6249037420806 +7000 ekin = 0.147653866561892 | erot = 0.0874894888755386 | epot = -14.860047097631 | etot = -14.6249037421936 +8000 ekin = 0.181602099560207 | erot = 0.111456095727703 | epot = -14.9179619375911 | etot = -14.6249037423032 +9000 ekin = 0.214852894725919 | erot = 0.137179311245174 | epot = -14.9769359483746 | etot = -14.6249037424035 +10000 ekin = 0.246227151956033 | erot = 0.164238435218395 | epot = -15.0353693296648 | etot = -14.6249037424904 +11000 ekin = 0.274743080419051 | erot = 0.192226420003239 | epot = -15.0918732429829 | etot = -14.6249037425607 +12000 ekin = 0.2996471417657 | erot = 0.220764512146651 | epot = -15.1453153965252 | etot = -14.6249037426128 +13000 ekin = 0.320421918860966 | erot = 0.249514690530541 | epot = -15.1948403520385 | etot = -14.624903742647 +14000 ekin = 0.33677373488436 | erot = 0.27818893373049 | epot = -15.2398664112793 | etot = -14.6249037426645 +15000 ekin = 0.348605413762901 | erot = 0.306554508009418 | epot = -15.2800636644399 | etot = -14.6249037426675 +16000 ekin = 0.355980829097854 | erot = 0.334434770083744 | epot = -15.3153193418402 | etot = -14.6249037426586 +17000 ekin = 0.35908770105941 | erot = 0.361705441666512 | epot = -15.3456968853664 | etot = -14.6249037426405 +18000 ekin = 0.358203710992239 | erot = 0.388286889516313 | epot = -15.3713943431242 | etot = -14.6249037426156 +19000 ekin = 0.353668912555234 | erot = 0.414133518537107 | epot = -15.3927061736788 | etot = -14.6249037425864 +20000 ekin = 0.345865220775291 | erot = 0.439221805285432 | epot = -15.4099907686153 | etot = -14.6249037425546 +21000 ekin = 0.335201981146472 | erot = 0.463538642606515 | epot = -15.4236443662748 | etot = -14.6249037425218 +22000 ekin = 0.322105588834903 | erot = 0.487071492273063 | epot = -15.4340808235971 | etot = -14.6249037424892 +23000 ekin = 0.307010918596165 | erot = 0.509801406229371 | epot = -15.4417160672832 | etot = -14.6249037424577 +24000 ekin = 0.290352786033169 | erot = 0.531699400501692 | epot = -15.446955928963 | etot = -14.6249037424281 +25000 ekin = 0.272556500902037 | erot = 0.552726088759198 | epot = -15.4501863320622 | etot = -14.624903742401 +26000 ekin = 0.254027484079049 | erot = 0.572834017299018 | epot = -15.4517652437547 | etot = -14.6249037423766 +27000 ekin = 0.23514066521633 | erot = 0.591971851501221 | epot = -15.4520162590729 | etot = -14.6249037423553 +28000 ekin = 0.216230835846198 | erot = 0.610089455964333 | epot = -15.4512240341478 | etot = -14.6249037423373 +29000 ekin = 0.197585285158555 | erot = 0.627142960082633 | epot = -15.4496319875635 | etot = -14.6249037423223 +30000 ekin = 0.179439940173318 | erot = 0.643099062793407 | epot = -15.4474427452769 | etot = -14.6249037423102 +31000 ekin = 0.161979935826124 | erot = 0.657938056392308 | epot = -15.4448217345186 | etot = -14.6249037423001 +32000 ekin = 0.145345108983022 | erot = 0.671655297433962 | epot = -15.4419041487086 | etot = -14.6249037422916 +33000 ekin = 0.12964040034519 | erot = 0.684261083518556 | epot = -15.4388052261475 | etot = -14.6249037422838 +34000 ekin = 0.114950474500008 | erot = 0.695779112936504 | epot = -15.4356333297121 | etot = -14.6249037422756 +35000 ekin = 0.10135710346033 | erot = 0.706243888527894 | epot = -15.4325047342544 | etot = -14.6249037422662 +36000 ekin = 0.088957633457107 | erot = 0.715697403164625 | epot = -15.4295587788764 | etot = -14.6249037422546 +37000 ekin = 0.0778817390290652 | erot = 0.72418563863568 | epot = -15.4269711199052 | etot = -14.6249037422404 +38000 ekin = 0.068303709154812 | erot = 0.731755309647473 | epot = -15.4249627610255 | etot = -14.6249037422232 +39000 ekin = 0.0604476327394706 | erot = 0.738451228922909 | epot = -15.4238026038659 | etot = -14.6249037422035 +40000 ekin = 0.0545835914676979 | erot = 0.7443145576821 | epot = -15.4238018913318 | etot = -14.624903742182 +41000 ekin = 0.0510142787133839 | erot = 0.749382063190735 | epot = -15.4253000840641 | etot = -14.6249037421599 +42000 ekin = 0.0500531571157636 | erot = 0.753686350478931 | epot = -15.428643249734 | etot = -14.6249037421393 +43000 ekin = 0.0519969858278391 | erot = 0.757256889238991 | epot = -15.4341576171885 | etot = -14.6249037421217 +44000 ekin = 0.0570968352184469 | erot = 0.760121540481399 | epot = -15.4421221178085 | etot = -14.6249037421087 +45000 ekin = 0.065532155346979 | erot = 0.762308219230476 | epot = -15.4527441166789 | etot = -14.6249037421014 +46000 ekin = 0.077391880036746 | erot = 0.763846321567568 | epot = -15.4661419437049 | etot = -14.6249037421006 +47000 ekin = 0.0926650518887463 | erot = 0.764767599959976 | epot = -15.4823363939546 | etot = -14.6249037421059 +48000 ekin = 0.111241466891021 | erot = 0.76510628368957 | epot = -15.5012514926977 | etot = -14.6249037421171 +49000 ekin = 0.132920935183101 | erot = 0.764898395951945 | epot = -15.5227230732685 | etot = -14.6249037421334 +50000 ekin = 0.157428432862297 | erot = 0.764180392178817 | epot = -15.5465125671951 | etot = -14.624903742154 +51000 ekin = 0.184431879186394 | erot = 0.762987403181186 | epot = -15.5723230245453 | etot = -14.6249037421777 +52000 ekin = 0.213559336999611 | erot = 0.761351471408957 | epot = -15.5998145506125 | etot = -14.6249037422039 +53000 ekin = 0.244412677541745 | erot = 0.759300175100897 | epot = -15.6286165948748 | etot = -14.6249037422322 +54000 ekin = 0.276574826726797 | erot = 0.756855909736049 | epot = -15.6583344787255 | etot = -14.6249037422626 +55000 ekin = 0.30960770869724 | erot = 0.754035838659133 | epot = -15.6885472896526 | etot = -14.6249037422962 +56000 ekin = 0.343038597242155 | erot = 0.750852192167397 | epot = -15.7187945317444 | etot = -14.6249037423348 +57000 ekin = 0.376334705011604 | erot = 0.747312289063754 | epot = -15.7485507364561 | etot = -14.6249037423808 +58000 ekin = 0.408870193943412 | erot = 0.743417624903535 | epot = -15.7771915612832 | etot = -14.6249037424363 +59000 ekin = 0.439895666476021 | erot = 0.739161690570186 | epot = -15.803961099549 | etot = -14.6249037425028 +60000 ekin = 0.468524372325726 | erot = 0.734526514748657 | epot = -15.8279546296536 | etot = -14.6249037425792 +61000 ekin = 0.493750804630799 | erot = 0.729479048550173 | epot = -15.8481335958428 | etot = -14.6249037426618 +62000 ekin = 0.514511417905549 | erot = 0.723968952963015 | epot = -15.8633841136119 | etot = -14.6249037427433 +63000 ekin = 0.529785687820656 | erot = 0.717929490923262 | epot = -15.8726189215586 | etot = -14.6249037428146 +64000 ekin = 0.538722043349821 | erot = 0.711282639870032 | epot = -15.874908426086 | etot = -14.6249037428661 +65000 ekin = 0.540763046401741 | erot = 0.703948378732647 | epot = -15.8696151680245 | etot = -14.6249037428901 +66000 ekin = 0.535742115226795 | erot = 0.69585678068686 | epot = -15.856502638796 | etot = -14.6249037428824 +67000 ekin = 0.523930969354056 | erot = 0.686960578434575 | epot = -15.8357952906315 | etot = -14.6249037428429 +68000 ekin = 0.506029704478054 | erot = 0.677245632040232 | epot = -15.8081790792936 | etot = -14.6249037427753 +69000 ekin = 0.483104826199992 | erot = 0.666737270644537 | epot = -15.774745839531 | etot = -14.6249037426865 +70000 ekin = 0.456490218293252 | erot = 0.655501536743317 | epot = -15.7368954976212 | etot = -14.6249037425847 +71000 ekin = 0.427669918862549 | erot = 0.643641521526345 | epot = -15.6962151828672 | etot = -14.6249037424783 +72000 ekin = 0.398160338931557 | erot = 0.631289876691081 | epot = -15.654353957998 | etot = -14.6249037423754 +73000 ekin = 0.369405258276815 | erot = 0.618599034382849 | epot = -15.6129080349415 | etot = -14.6249037422819 +74000 ekin = 0.342691749042209 | erot = 0.605730669564501 | epot = -15.5733261608092 | etot = -14.6249037422025 +75000 ekin = 0.31909052680686 | erot = 0.59284563490598 | epot = -15.5368399038529 | etot = -14.62490374214 +76000 ekin = 0.299420611427412 | erot = 0.580095163563671 | epot = -15.5044195170868 | etot = -14.6249037420957 +77000 ekin = 0.284235504574989 | erot = 0.567613716752661 | epot = -15.4767529633973 | etot = -14.6249037420697 +78000 ekin = 0.273826140866561 | erot = 0.555513536864305 | epot = -15.454243419792 | etot = -14.6249037420611 +79000 ekin = 0.268234635497613 | erot = 0.54388078034572 | epot = -15.4370191579124 | etot = -14.624903742069 +80000 ekin = 0.267272602906451 | erot = 0.532773036269929 | epot = -15.4249493812687 | etot = -14.6249037420923 +81000 ekin = 0.270538934182559 | erot = 0.522218059775773 | epot = -15.4176607360884 | etot = -14.6249037421301 +82000 ekin = 0.277434574359295 | erot = 0.512213638248342 | epot = -15.4145519547894 | etot = -14.6249037421818 +83000 ekin = 0.287175732620333 | erot = 0.50272864056942 | epot = -15.414808115436 | etot = -14.6249037422462 +84000 ekin = 0.298811175848678 | erot = 0.493705451301681 | epot = -15.4174203694717 | etot = -14.6249037423214 +85000 ekin = 0.311252369949697 | erot = 0.485064122067565 | epot = -15.4212202344211 | etot = -14.6249037424038 +86000 ekin = 0.323325626375984 | erot = 0.476708618161036 | epot = -15.424937987025 | etot = -14.624903742488 +87000 ekin = 0.333851795518747 | erot = 0.468535420697862 | epot = -15.4272909587828 | etot = -14.6249037425662 +88000 ekin = 0.341751109758396 | erot = 0.460444399763919 | epot = -15.427099252152 | etot = -14.6249037426296 +89000 ekin = 0.346159825920001 | erot = 0.452351304178873 | epot = -15.4234148727693 | etot = -14.6249037426704 +90000 ekin = 0.346534667470265 | erot = 0.444200535918399 | epot = -15.4156389460718 | etot = -14.6249037426831 +91000 ekin = 0.342715665475867 | erot = 0.435976333753397 | epot = -15.4035957418967 | etot = -14.6249037426674 +92000 ekin = 0.3349227158513 | erot = 0.427710377227648 | epot = -15.3875368357071 | etot = -14.6249037426282 +93000 ekin = 0.323677844433752 | erot = 0.419484336039963 | epot = -15.3680659230484 | etot = -14.6249037425747 +94000 ekin = 0.30966978292125 | erot = 0.411426964072553 | epot = -15.3460004895119 | etot = -14.6249037425181 +95000 ekin = 0.293600014861622 | erot = 0.403706586473099 | epot = -15.3222103438021 | etot = -14.6249037424674 +96000 ekin = 0.276058284884091 | erot = 0.396520701306161 | epot = -15.2974827286175 | etot = -14.6249037424272 +97000 ekin = 0.25746445629565 | erot = 0.390084510982946 | epot = -15.2724527096753 | etot = -14.6249037423967 +98000 ekin = 0.238086767082953 | erot = 0.384619533405539 | epot = -15.2476100428595 | etot = -14.624903742371 +99000 ekin = 0.218116994125883 | erot = 0.380342481668092 | epot = -15.2233632181382 | etot = -14.6249037423442 +100000 ekin = 0.197764845956536 | erot = 0.377453964065333 | epot = -15.2001225523339 | etot = -14.624903742312 +101000 ekin = 0.177333852671335 | erot = 0.376126621697227 | epot = -15.1783642166414 | etot = -14.6249037422728 +102000 ekin = 0.157255732179445 | erot = 0.376493003927733 | epot = -15.1586524783356 | etot = -14.6249037422284 +103000 ekin = 0.138079925448889 | erot = 0.378634329970018 | epot = -15.1416179976015 | etot = -14.6249037421826 +104000 ekin = 0.120430234291316 | erot = 0.382571791335251 | epot = -15.1279057677665 | etot = -14.6249037421399 +105000 ekin = 0.10494672239352 | erot = 0.388261944551333 | epot = -15.118112409049 | etot = -14.6249037421041 +106000 ekin = 0.0922291289493497 | erot = 0.395597086392468 | epot = -15.11272995742 | etot = -14.6249037420782 +107000 ekin = 0.0827918191991084 | erot = 0.404410579138465 | epot = -15.112106140401 | etot = -14.6249037420634 +108000 ekin = 0.0770336430609741 | erot = 0.414486225075992 | epot = -15.116423610197 | etot = -14.62490374206 +109000 ekin = 0.075221312117861 | erot = 0.425570202879186 | epot = -15.1256952570646 | etot = -14.6249037420675 +110000 ekin = 0.0774826364247882 | erot = 0.437383858086522 | epot = -15.1397702365965 | etot = -14.6249037420852 +111000 ekin = 0.0838057148048547 | erot = 0.449635759436015 | epot = -15.1583452163526 | etot = -14.6249037421117 +112000 ekin = 0.0940411317710077 | erot = 0.462031808376879 | epot = -15.1809766822946 | etot = -14.6249037421467 +113000 ekin = 0.107905661684195 | erot = 0.474282718869093 | epot = -15.2070921227426 | etot = -14.6249037421893 +114000 ekin = 0.124987416380568 | erot = 0.486108767327343 | epot = -15.2359999259468 | etot = -14.6249037422389 +115000 ekin = 0.14475347442169 | erot = 0.497242253023055 | epot = -15.2668994697394 | etot = -14.6249037422947 +116000 ekin = 0.166561593123301 | erot = 0.507428522971045 | epot = -15.2988938584499 | etot = -14.6249037423555 +117000 ekin = 0.189677527330859 | erot = 0.516426638198687 | epot = -15.3310079079495 | etot = -14.6249037424199 +118000 ekin = 0.213298790897302 | erot = 0.524010758771369 | epot = -15.3622132921543 | etot = -14.6249037424857 +119000 ekin = 0.23658457696156 | erot = 0.529973112381439 | epot = -15.3914614318934 | etot = -14.6249037425504 +120000 ekin = 0.25869030185824 | erot = 0.534129034925715 | epot = -15.4177230793952 | etot = -14.6249037426113 +121000 ekin = 0.278804196532859 | erot = 0.536324108799716 | epot = -15.4400320479982 | etot = -14.6249037426656 +122000 ekin = 0.296182819519396 | erot = 0.536442962870823 | epot = -15.4575295251008 | etot = -14.6249037427106 +123000 ekin = 0.310182446405815 | erot = 0.534418915104236 | epot = -15.4695051042542 | etot = -14.6249037427442 +124000 ekin = 0.320283972930007 | erot = 0.530243389137678 | epot = -15.4754311048322 | etot = -14.6249037427645 +125000 ekin = 0.326110081462184 | erot = 0.523973945236141 | epot = -15.474987769469 | etot = -14.6249037427707 +126000 ekin = 0.327434709614433 | erot = 0.515739832556637 | epot = -15.4680782849335 | etot = -14.6249037427625 +127000 ekin = 0.324186046690112 | erot = 0.505744172152634 | epot = -15.4548339615826 | etot = -14.6249037427399 +128000 ekin = 0.316445106703942 | erot = 0.49426218578474 | epot = -15.4356110351922 | etot = -14.6249037427035 +129000 ekin = 0.304442167762443 | erot = 0.481635256753056 | epot = -15.4109811671698 | etot = -14.6249037426543 +130000 ekin = 0.288552887156219 | erot = 0.468261006625427 | epot = -15.381717636375 | etot = -14.6249037425933 +131000 ekin = 0.269294696165104 | erot = 0.454579955598623 | epot = -15.3487783942857 | etot = -14.624903742522 +132000 ekin = 0.247322351785515 | erot = 0.44105966132284 | epot = -15.3132857555502 | etot = -14.6249037424419 +133000 ekin = 0.223419723871429 | erot = 0.428177456066543 | epot = -15.276500922293 | etot = -14.6249037423551 +134000 ekin = 0.198483666316777 | erot = 0.416402982921072 | epot = -15.2397903915022 | etot = -14.6249037422644 +135000 ekin = 0.173495806295108 | erot = 0.40618164100245 | epot = -15.2045811894712 | etot = -14.6249037421736 +136000 ekin = 0.149479658252647 | erot = 0.397919790440824 | epot = -15.1723031907806 | etot = -14.6249037420871 +137000 ekin = 0.127443476996608 | erot = 0.391972186713592 | epot = -15.1443194057199 | etot = -14.6249037420097 +138000 ekin = 0.10831297052536 | erot = 0.388631700836367 | epot = -15.1218484133082 | etot = -14.6249037419464 +139000 ekin = 0.0928612988418002 | erot = 0.388121053034821 | epot = -15.1058860937783 | etot = -14.6249037419017 +140000 ekin = 0.0816456573910084 | erot = 0.390586148388801 | epot = -15.0971355476587 | etot = -14.6249037418789 +141000 ekin = 0.0749596349872437 | erot = 0.396090706683564 | epot = -15.0959540835505 | etot = -14.6249037418797 +142000 ekin = 0.0728085537690405 | erot = 0.404612196534891 | epot = -15.1023244922084 | etot = -14.6249037419044 +143000 ekin = 0.0749117535383842 | erot = 0.416039504837645 | epot = -15.1158550003269 | etot = -14.6249037419509 +144000 ekin = 0.0807320498020964 | erot = 0.43017313668478 | epot = -15.1358089285024 | etot = -14.6249037420156 +145000 ekin = 0.08952902558338 | erot = 0.446728893938156 | epot = -15.1611616616151 | etot = -14.6249037420935 +146000 ekin = 0.100429851263191 | erot = 0.465345829669622 | epot = -15.1906794231115 | etot = -14.6249037421787 +147000 ekin = 0.112509264558581 | erot = 0.485598823528122 | epot = -15.2230118303515 | etot = -14.6249037422648 +148000 ekin = 0.124869425792591 | erot = 0.507015469189552 | epot = -15.2567886373282 | etot = -14.6249037423461 +149000 ekin = 0.136710750658436 | erot = 0.529096273051187 | epot = -15.290710766127 | etot = -14.6249037424174 +150000 ekin = 0.147386480806171 | erot = 0.551336607352345 | epot = -15.323626830634 | etot = -14.6249037424755 +151000 ekin = 0.156436378416032 | erot = 0.573248570645276 | epot = -15.3545886915794 | etot = -14.6249037425181 +152000 ekin = 0.163597998371653 | erot = 0.594380933602923 | epot = -15.3828826745196 | etot = -14.624903742545 +153000 ekin = 0.168796920199611 | erot = 0.614335653334474 | epot = -15.4080363160912 | etot = -14.6249037425571 +154000 ekin = 0.172119667637745 | erot = 0.63277992909172 | epot = -15.4298033392862 | etot = -14.6249037425567 +155000 ekin = 0.173774602206285 | erot = 0.649453329865168 | epot = -15.448131674618 | etot = -14.6249037425466 +156000 ekin = 0.174046854480021 | erot = 0.664170048550552 | epot = -15.4631206455605 | etot = -14.62490374253 +157000 ekin = 0.173253451016122 | erot = 0.676816762702534 | epot = -15.4749739562284 | etot = -14.6249037425097 +158000 ekin = 0.171704281293749 | erot = 0.687346881268012 | epot = -15.48395490505 | etot = -14.6249037424883 +159000 ekin = 0.169673443699862 | erot = 0.695772131173121 | epot = -15.4903493173403 | etot = -14.6249037424673 +160000 ekin = 0.167383826014546 | erot = 0.702152502586509 | epot = -15.4944400710487 | etot = -14.6249037424476 +161000 ekin = 0.165005624031702 | erot = 0.706585545944493 | epot = -15.4964949124054 | etot = -14.6249037424292 +162000 ekin = 0.162667154471752 | erot = 0.709195914790859 | epot = -15.4967668116741 | etot = -14.6249037424115 +163000 ekin = 0.160474189581485 | erot = 0.710125892129829 | epot = -15.4955038241048 | etot = -14.6249037423935 +164000 ekin = 0.158532578972596 | erot = 0.709527441008927 | epot = -15.4929637623557 | etot = -14.6249037423742 +165000 ekin = 0.156968465370669 | erot = 0.707556101121189 | epot = -15.4894283088449 | etot = -14.624903742353 +166000 ekin = 0.155941053191124 | erot = 0.704366832058078 | epot = -15.4852116275794 | etot = -14.6249037423302 +167000 ekin = 0.155644496809548 | erot = 0.700111698658369 | epot = -15.4806599377741 | etot = -14.6249037423062 +168000 ekin = 0.156297672988182 | erot = 0.694939119112873 | epot = -15.4761405343834 | etot = -14.6249037422823 +169000 ekin = 0.158122923325456 | erot = 0.688994262094025 | epot = -15.4720209276801 | etot = -14.6249037422606 +170000 ekin = 0.161316852937676 | erot = 0.682420091513849 | epot = -15.4686406866943 | etot = -14.6249037422428 +171000 ekin = 0.166017619146822 | erot = 0.675358520304806 | epot = -15.4662798816825 | etot = -14.6249037422309 +172000 ekin = 0.172273671159511 | erot = 0.667951149520835 | epot = -15.4651285629069 | etot = -14.6249037422266 +173000 ekin = 0.180018623556049 | erot = 0.660339136127854 | epot = -15.4652615019149 | etot = -14.624903742231 +174000 ekin = 0.189056055744924 | erot = 0.65266185183192 | epot = -15.4666216498214 | etot = -14.6249037422445 +175000 ekin = 0.199056860650113 | erot = 0.645054167286172 | epot = -15.4690147702031 | etot = -14.6249037422668 +176000 ekin = 0.209570701317552 | erot = 0.637642422787005 | epot = -15.4721168664013 | etot = -14.6249037422967 +177000 ekin = 0.220052442974625 | erot = 0.630539423737628 | epot = -15.4754956090443 | etot = -14.6249037423321 +178000 ekin = 0.229904071991194 | erot = 0.623839102439311 | epot = -15.4786469168001 | etot = -14.6249037423696 +179000 ekin = 0.238532114427982 | erot = 0.617611757777875 | epot = -15.4810476146108 | etot = -14.624903742405 +180000 ekin = 0.245419064060292 | erot = 0.611900922402653 | epot = -15.4822237288957 | etot = -14.6249037424328 +181000 ekin = 0.250203926055771 | erot = 0.606722796615248 | epot = -15.4818304651186 | etot = -14.6249037424476 +182000 ekin = 0.252761402919565 | erot = 0.602068750131856 | epot = -15.4797338954959 | etot = -14.6249037424445 +183000 ekin = 0.253262634974054 | erot = 0.597910660168588 | epot = -15.4760770375641 | etot = -14.6249037424214 +184000 ekin = 0.252195762131878 | erot = 0.594208023726969 | epot = -15.4713075282387 | etot = -14.6249037423799 +185000 ekin = 0.250326113306321 | erot = 0.59091517967259 | epot = -15.4661450353052 | etot = -14.6249037423263 +186000 ekin = 0.248586758541649 | erot = 0.587986907734566 | epot = -15.4614774085478 | etot = -14.6249037422716 +187000 ekin = 0.247909630265846 | erot = 0.585381224303701 | epot = -15.4581945967982 | etot = -14.6249037422286 +188000 ekin = 0.2490290523945 | erot = 0.583059148733781 | epot = -15.4569919433378 | etot = -14.6249037422095 +189000 ekin = 0.252303803181127 | erot = 0.580982165409763 | epot = -15.4581897108128 | etot = -14.6249037422219 +190000 ekin = 0.25760376351551 | erot = 0.579108718145144 | epot = -15.4616162239281 | etot = -14.6249037422675 +191000 ekin = 0.264292655598098 | erot = 0.577391223758838 | epot = -15.4665876216975 | etot = -14.6249037423406 +192000 ekin = 0.271315385056409 | erot = 0.575774831089113 | epot = -15.4719939585751 | etot = -14.6249037424296 +193000 ekin = 0.277374539132748 | erot = 0.574198584868256 | epot = -15.4764768665202 | etot = -14.6249037425192 +194000 ekin = 0.281161076019677 | erot = 0.572598913484698 | epot = -15.478663732098 | etot = -14.6249037425936 +195000 ekin = 0.281592637347121 | erot = 0.570914645865623 | epot = -15.4774110258523 | etot = -14.6249037426396 +196000 ekin = 0.278011867235596 | erot = 0.569092314484759 | epot = -15.4720079243693 | etot = -14.624903742649 +197000 ekin = 0.270307527592762 | erot = 0.567090473639989 | epot = -15.4623017438531 | etot = -14.6249037426204 +198000 ekin = 0.258940359975855 | erot = 0.564882125458807 | epot = -15.4487262279927 | etot = -14.6249037425581 +199000 ekin = 0.244877476699234 | erot = 0.562454912721902 | epot = -15.4322361318925 | etot = -14.6249037424713 +200000 ekin = 0.229456931018641 | erot = 0.559809284042077 | epot = -15.4141699574324 | etot = -14.6249037423716 +201000 ekin = 0.214214012278847 | erot = 0.556955381706859 | epot = -15.3960731362566 | etot = -14.6249037422709 +202000 ekin = 0.200701376135036 | erot = 0.553909032488863 | epot = -15.3795141508034 | etot = -14.6249037421795 +203000 ekin = 0.190329688710817 | erot = 0.550687503827512 | epot = -15.3659209346435 | etot = -14.6249037421052 +204000 ekin = 0.184246973275337 | erot = 0.547306655840007 | epot = -15.356457371168 | etot = -14.6249037420527 +205000 ekin = 0.183262973705813 | erot = 0.543779043729278 | epot = -15.3519457594592 | etot = -14.6249037420241 +206000 ekin = 0.187816949073515 | erot = 0.540113432736619 | epot = -15.3528341238291 | etot = -14.624903742019 +207000 ekin = 0.197980929490512 | erot = 0.536315658388676 | epot = -15.3592003299145 | etot = -14.6249037420353 +208000 ekin = 0.213487612677366 | erot = 0.53239049820727 | epot = -15.3707818529549 | etot = -14.6249037420703 +209000 ekin = 0.233772362712521 | erot = 0.528344018725095 | epot = -15.3870201235584 | etot = -14.6249037421208 +210000 ekin = 0.258021408692355 | erot = 0.524185756556833 | epot = -15.4071109074329 | etot = -14.6249037421837 +211000 ekin = 0.285222208429996 | erot = 0.519930104708342 | epot = -15.4300560553942 | etot = -14.6249037422558 +212000 ekin = 0.314215813604987 | erot = 0.515596398128489 | epot = -15.454715954067 | etot = -14.6249037423335 +213000 ekin = 0.343753634043937 | erot = 0.511207450608882 | epot = -15.4798648270658 | etot = -14.624903742413 +214000 ekin = 0.372561594270316 | erot = 0.506786560075337 | epot = -15.5042518968352 | etot = -14.6249037424895 +215000 ekin = 0.399412456462858 | erot = 0.502353347158712 | epot = -15.5266695461799 | etot = -14.6249037425583 +216000 ekin = 0.423202666203616 | erot = 0.497919155944113 | epot = -15.5460255647623 | etot = -14.6249037426146 +217000 ekin = 0.443025226540025 | erot = 0.493483013679004 | epot = -15.5614119828738 | etot = -14.6249037426548 +218000 ekin = 0.458227302378849 | erot = 0.489029294856436 | epot = -15.5721603399122 | etot = -14.6249037426769 +219000 ekin = 0.46844301918404 | erot = 0.484528125251435 | epot = -15.5778748871159 | etot = -14.6249037426804 +220000 ekin = 0.473598483116685 | erot = 0.479939108990801 | epot = -15.5784413347739 | etot = -14.6249037426664 +221000 ekin = 0.473894168318713 | erot = 0.475218183432529 | epot = -15.5740160943878 | etot = -14.6249037426366 +222000 ekin = 0.46977401404952 | erot = 0.470326483973494 | epot = -15.565004240616 | etot = -14.624903742593 +223000 ekin = 0.461887320397438 | erot = 0.465239349169368 | epot = -15.552030412105 | etot = -14.6249037425382 +224000 ekin = 0.45104133642262 | erot = 0.459953336121611 | epot = -15.5358984150202 | etot = -14.624903742476 +225000 ekin = 0.438137198422833 | erot = 0.454489515561399 | epot = -15.5175304563959 | etot = -14.6249037424116 +226000 ekin = 0.424086332826247 | erot = 0.448892294163513 | epot = -15.4978823693413 | etot = -14.6249037423516 +227000 ekin = 0.409717105195145 | erot = 0.443224250669953 | epot = -15.4778450981665 | etot = -14.6249037423014 +228000 ekin = 0.395692916861505 | erot = 0.437558473222737 | epot = -15.4581551323492 | etot = -14.6249037422649 +229000 ekin = 0.382463318564619 | erot = 0.431970318931211 | epot = -15.4393373797385 | etot = -14.6249037422426 +230000 ekin = 0.370258116730603 | erot = 0.426530223272752 | epot = -15.421692082236 | etot = -14.6249037422326 +231000 ekin = 0.359118625017489 | erot = 0.421298440292615 | epot = -15.4053208075415 | etot = -14.6249037422314 +232000 ekin = 0.348949729121418 | erot = 0.416321816462733 | epot = -15.3901752878198 | etot = -14.6249037422357 +233000 ekin = 0.339575284188205 | erot = 0.411632247273789 | epot = -15.3761112737045 | etot = -14.6249037422425 +234000 ekin = 0.330784909163314 | erot = 0.407246384303571 | epot = -15.362935035717 | etot = -14.6249037422501 +235000 ekin = 0.322367248495157 | erot = 0.403166248673602 | epot = -15.350437239426 | etot = -14.6249037422572 +236000 ekin = 0.314129851889501 | erot = 0.399380677843556 | epot = -15.3384142719966 | etot = -14.6249037422635 +237000 ekin = 0.305908300164827 | erot = 0.395867600047935 | epot = -15.3266796424818 | etot = -14.624903742269 +238000 ekin = 0.297568064657773 | erot = 0.39259715720464 | epot = -15.3150689641361 | etot = -14.6249037422737 +239000 ekin = 0.289002756414808 | erot = 0.389535643317172 | epot = -15.3034421420093 | etot = -14.6249037422773 +240000 ekin = 0.280132201614557 | erot = 0.386650129641611 | epot = -15.291686073536 | etot = -14.6249037422798 +241000 ekin = 0.270903172980175 | erot = 0.383913574227223 | epot = -15.2797204894877 | etot = -14.6249037422803 +242000 ekin = 0.261294311101929 | erot = 0.381310019034114 | epot = -15.2675080724141 | etot = -14.624903742278 +243000 ekin = 0.251325265433967 | erot = 0.378839435319614 | epot = -15.255068443025 | etot = -14.6249037422714 +244000 ekin = 0.241068460184099 | erot = 0.376521662813181 | epot = -15.2424938652571 | etot = -14.6249037422598 +245000 ekin = 0.230660579660543 | erot = 0.374398842117411 | epot = -15.2299631640205 | etot = -14.6249037422425 +246000 ekin = 0.220310176855077 | erot = 0.372535772164605 | epot = -15.2177496912391 | etot = -14.6249037422194 +247000 ekin = 0.21029792040831 | erot = 0.371017759432739 | epot = -15.2062194220324 | etot = -14.6249037421913 +248000 ekin = 0.200966973970282 | erot = 0.369945779906298 | epot = -15.1958164960366 | etot = -14.62490374216 +249000 ekin = 0.19270275205643 | erot = 0.369429135338942 | epot = -15.1870356295232 | etot = -14.6249037421279 +250000 ekin = 0.18590352409262 | erot = 0.369576201101644 | epot = -15.1803834672921 | etot = -14.6249037420978 +251000 ekin = 0.180945546219597 | erot = 0.370484246994953 | epot = -15.1763335352872 | etot = -14.6249037420727 +252000 ekin = 0.178147956309677 | erot = 0.372229589272508 | epot = -15.1752812876371 | etot = -14.624903742055 +253000 ekin = 0.177743031465493 | erot = 0.374859230993345 | epot = -15.1775060045052 | etot = -14.6249037420463 +254000 ekin = 0.179856300055144 | erot = 0.378385037101541 | epot = -15.1831450792041 | etot = -14.6249037420475 +255000 ekin = 0.184498455786623 | erot = 0.382781080046676 | epot = -15.1921832778916 | etot = -14.6249037420583 +256000 ekin = 0.191568141873245 | erot = 0.387983970946509 | epot = -15.2044558548979 | etot = -14.6249037420781 +257000 ekin = 0.200862084874684 | erot = 0.39389562099413 | epot = -15.2196614479746 | etot = -14.6249037421058 +258000 ekin = 0.212087875567067 | erot = 0.400387498987617 | epot = -15.2373791166953 | etot = -14.6249037421406 +259000 ekin = 0.22487530619229 | erot = 0.407305396776974 | epot = -15.2570844451511 | etot = -14.6249037421818 +260000 ekin = 0.238784314763371 | erot = 0.414473950040919 | epot = -15.2781620070334 | etot = -14.6249037422291 +261000 ekin = 0.253310397642053 | erot = 0.42170059668304 | epot = -15.2999147366073 | etot = -14.6249037422822 +262000 ekin = 0.267890750412286 | erot = 0.428779149459046 | epot = -15.3215736422117 | etot = -14.6249037423403 +263000 ekin = 0.281915541777785 | erot = 0.435493571930371 | epot = -15.3423128561102 | etot = -14.6249037424021 +264000 ekin = 0.294748319449044 | erot = 0.441622773940652 | epot = -15.3612748358547 | etot = -14.624903742465 +265000 ekin = 0.305757851305137 | erot = 0.446947232466447 | epot = -15.3776088262971 | etot = -14.6249037425255 +266000 ekin = 0.314361275702132 | erot = 0.451257984268096 | epot = -15.3905230025497 | etot = -14.6249037425794 +267000 ekin = 0.320075758813841 | erot = 0.454368036195507 | epot = -15.3993475376314 | etot = -14.624903742622 +268000 ekin = 0.322573111285627 | erot = 0.456125517716869 | epot = -15.403602371651 | etot = -14.6249037426485 +269000 ekin = 0.321728949456794 | erot = 0.456427019949868 | epot = -15.403059712062 | etot = -14.6249037426553 +270000 ekin = 0.31765519820333 | erot = 0.45522869606994 | epot = -15.3977876369143 | etot = -14.624903742641 +271000 ekin = 0.310703151367432 | erot = 0.452552178355822 | epot = -15.3881590723309 | etot = -14.6249037426077 +272000 ekin = 0.301426233536413 | erot = 0.448482664562071 | epot = -15.3748126406594 | etot = -14.6249037425609 +273000 ekin = 0.290499502093209 | erot = 0.443158007811074 | epot = -15.3585612524138 | etot = -14.6249037425095 +274000 ekin = 0.278606962226069 | erot = 0.436750209657617 | epot = -15.3402609143468 | etot = -14.6249037424631 +275000 ekin = 0.26632348034077 | erot = 0.429443553158618 | epot = -15.3206707759287 | etot = -14.6249037424293 +276000 ekin = 0.254026977158081 | erot = 0.421415402004818 | epot = -15.3003461215739 | etot = -14.624903742411 +277000 ekin = 0.241871064453538 | erot = 0.412825312322111 | epot = -15.2796001191811 | etot = -14.6249037424054 +278000 ekin = 0.229828041579721 | erot = 0.403815416629946 | epot = -15.2585472006151 | etot = -14.6249037424054 +279000 ekin = 0.217786141146189 | erot = 0.394521119096963 | epot = -15.2372110026452 | etot = -14.624903742402 +280000 ekin = 0.205666064593732 | erot = 0.38508770303191 | epot = -15.2156575100133 | etot = -14.6249037423876 +281000 ekin = 0.19351860427424 | erot = 0.375686870762611 | epot = -15.194109217395 | etot = -14.6249037423581 +282000 ekin = 0.181576720747694 | erot = 0.366527860021383 | epot = -15.1730083230829 | etot = -14.6249037423139 +283000 ekin = 0.170254050626048 | erot = 0.357859944223912 | epot = -15.1530177371086 | etot = -14.6249037422586 +284000 ekin = 0.16009863107041 | erot = 0.349965713705531 | epot = -15.1349680869742 | etot = -14.6249037421982 +285000 ekin = 0.151720356670754 | erot = 0.343146625519695 | epot = -15.1197707243297 | etot = -14.6249037421393 +286000 ekin = 0.145712559183906 | erot = 0.337703485420487 | epot = -15.1083197866921 | etot = -14.6249037420877 +287000 ekin = 0.142584250545045 | erot = 0.33391483609244 | epot = -15.1014028286853 | etot = -14.6249037420479 +288000 ekin = 0.14271294134083 | erot = 0.33201595204223 | epot = -15.0996326354053 | etot = -14.6249037420222 +289000 ekin = 0.146320998448773 | erot = 0.332180585089635 | epot = -15.1034053255502 | etot = -14.6249037420118 +290000 ekin = 0.153472816921521 | erot = 0.334506983378674 | epot = -15.1128835423164 | etot = -14.6249037420162 +291000 ekin = 0.16408646566307 | erot = 0.339009144348004 | epot = -15.1279993520452 | etot = -14.6249037420341 +292000 ekin = 0.177952173600894 | erot = 0.345613807734655 | epot = -15.1484697233998 | etot = -14.6249037420642 +293000 ekin = 0.194750859969321 | erot = 0.354163344443058 | epot = -15.1738179465174 | etot = -14.624903742105 +294000 ekin = 0.214068309159694 | erot = 0.364424408222029 | epot = -15.2033964595369 | etot = -14.6249037421551 +295000 ekin = 0.23540371040359 | erot = 0.376101928511103 | epot = -15.2364093811279 | etot = -14.6249037422133 +296000 ekin = 0.258174229753498 | erot = 0.388857685536646 | epot = -15.2719356575678 | etot = -14.6249037422776 +297000 ekin = 0.281719360135706 | erot = 0.402332315571764 | epot = -15.3089554180538 | etot = -14.6249037423463 +298000 ekin = 0.305309684523697 | erot = 0.416169191335652 | epot = -15.3463826182759 | etot = -14.6249037424165 +299000 ekin = 0.328164426016654 | erot = 0.430038291827268 | epot = -15.3831064603292 | etot = -14.6249037424853 +300000 ekin = 0.349480947255048 | erot = 0.443657997414315 | epot = -15.4180426872181 | etot = -14.6249037425488 +301000 ekin = 0.368477349759193 | erot = 0.456812763608568 | epot = -15.4501938559701 | etot = -14.6249037426023 +302000 ekin = 0.384446573101124 | erot = 0.469364841860938 | epot = -15.4787151576043 | etot = -14.6249037426422 +303000 ekin = 0.396817065634558 | erot = 0.481258609604811 | epot = -15.5029794179039 | etot = -14.6249037426646 +304000 ekin = 0.405211709647007 | erot = 0.492516637287636 | epot = -15.5226320896017 | etot = -14.624903742667 +305000 ekin = 0.409494186865868 | erot = 0.503227368870062 | epot = -15.5376252983853 | etot = -14.6249037426493 +306000 ekin = 0.409791521882642 | erot = 0.513525227982917 | epot = -15.5482204924792 | etot = -14.6249037426137 +307000 ekin = 0.406484029567507 | erot = 0.523565033268454 | epot = -15.5549528054007 | etot = -14.6249037425647 +308000 ekin = 0.400159443093576 | erot = 0.533493670193517 | epot = -15.5585568557963 | etot = -14.6249037425092 +309000 ekin = 0.391535685673409 | erot = 0.543422788904487 | epot = -15.5598622170328 | etot = -14.6249037424549 +310000 ekin = 0.381364662749467 | erot = 0.553406603763533 | epot = -15.559675008922 | etot = -14.624903742409 +311000 ekin = 0.370335174700701 | erot = 0.563428434509133 | epot = -15.5586673515868 | etot = -14.624903742377 +312000 ekin = 0.358994462073939 | erot = 0.573398378860855 | epot = -15.5572965832959 | etot = -14.6249037423611 +313000 ekin = 0.347704062021925 | erot = 0.583162598674903 | epot = -15.5557704030573 | etot = -14.6249037423605 +314000 ekin = 0.33663740290675 | erot = 0.592522528333923 | epot = -15.5540636736116 | etot = -14.6249037423709 +315000 ekin = 0.325816357219143 | erot = 0.601260411441213 | epot = -15.5519805110473 | etot = -14.6249037423869 +316000 ekin = 0.31517501281672 | erot = 0.60916645196768 | epot = -15.5492452071863 | etot = -14.6249037424019 +317000 ekin = 0.304633856553889 | erot = 0.616062831072119 | epot = -15.5456004300365 | etot = -14.6249037424105 +318000 ekin = 0.294167456686821 | erot = 0.621820866636781 | epot = -15.5408920657325 | etot = -14.6249037424089 +319000 ekin = 0.283852816310689 | erot = 0.626369338624031 | epot = -15.5351258973307 | etot = -14.6249037423959 +320000 ekin = 0.273891844373646 | erot = 0.62969394858388 | epot = -15.5284895353295 | etot = -14.624903742372 +321000 ekin = 0.264607615830763 | erot = 0.631829520445007 | epot = -15.5213408786157 | etot = -14.6249037423399 +322000 ekin = 0.256418665980724 | erot = 0.632847556381818 | epot = -15.5141699646656 | etot = -14.6249037423031 +323000 ekin = 0.249797892887888 | erot = 0.632842055921319 | epot = -15.5075436910747 | etot = -14.6249037422655 +324000 ekin = 0.245223011939643 | erot = 0.631916211662829 | epot = -15.5020429658332 | etot = -14.6249037422308 +325000 ekin = 0.243124676660885 | erot = 0.630171930979599 | epot = -15.4982003498433 | etot = -14.6249037422029 +326000 ekin = 0.243837159968202 | erot = 0.62770331019607 | epot = -15.4964442123487 | etot = -14.6249037421844 +327000 ekin = 0.247555458534598 | erot = 0.624594349329564 | epot = -15.4970535500418 | etot = -14.6249037421777 +328000 ekin = 0.254302069317208 | erot = 0.620920422826662 | epot = -15.5001262343276 | etot = -14.6249037421837 +329000 ekin = 0.263906382978448 | erot = 0.616752378549749 | epot = -15.5055625037309 | etot = -14.6249037422027 +330000 ekin = 0.275999298196581 | erot = 0.612161709808553 | epot = -15.513064750239 | etot = -14.6249037422339 +331000 ekin = 0.290024872454518 | erot = 0.6072251384784 | epot = -15.5221537532081 | etot = -14.6249037422752 +332000 ekin = 0.305269328205317 | erot = 0.602027230533175 | epot = -15.5322003010622 | etot = -14.6249037423237 +333000 ekin = 0.32090561137506 | erot = 0.59666030333851 | epot = -15.5424696570894 | etot = -14.6249037423759 +334000 ekin = 0.336049438962957 | erot = 0.59122171045733 | epot = -15.5521748918481 | etot = -14.6249037424278 +335000 ekin = 0.349821102707528 | erot = 0.585809355783074 | epot = -15.5605342009664 | etot = -14.6249037424758 +336000 ekin = 0.361406827299004 | erot = 0.580516763971273 | epot = -15.5668273337865 | etot = -14.6249037425162 +337000 ekin = 0.370114335989199 | erot = 0.575429096256477 | epot = -15.570447174792 | etot = -14.6249037425463 +338000 ekin = 0.375418963131835 | erot = 0.570621177508979 | epot = -15.5709438832047 | etot = -14.6249037425639 +339000 ekin = 0.376998306684161 | erot = 0.566157982091391 | epot = -15.5680600313428 | etot = -14.6249037425673 +340000 ekin = 0.374754278532076 | erot = 0.562097189039027 | epot = -15.561755210127 | etot = -14.6249037425559 +341000 ekin = 0.368821588409674 | erot = 0.558493134368603 | epot = -15.5522184653082 | etot = -14.6249037425299 +342000 ekin = 0.359561251230654 | erot = 0.555400700218385 | epot = -15.5398656939398 | etot = -14.6249037424907 +343000 ekin = 0.347537853254552 | erot = 0.552877785918206 | epot = -15.5253193816135 | etot = -14.6249037424408 +344000 ekin = 0.333480374963866 | erot = 0.5509852684009 | epot = -15.5093693857484 | etot = -14.6249037423837 +345000 ekin = 0.318228359784356 | erot = 0.549783918348281 | epot = -15.4929160204566 | etot = -14.6249037423239 +346000 ekin = 0.302667555547469 | erot = 0.549328430110417 | epot = -15.4768997279243 | etot = -14.6249037422664 +347000 ekin = 0.28766105744341 | erot = 0.549659363310447 | epot = -15.4622241629696 | etot = -14.6249037422157 +348000 ekin = 0.273982878354205 | erot = 0.550794243902763 | epot = -15.4496808644331 | etot = -14.6249037421761 +349000 ekin = 0.262260631617843 | erot = 0.552719272009514 | epot = -15.439883645778 | etot = -14.6249037421507 +350000 ekin = 0.252932884528192 | erot = 0.555383042233133 | epot = -15.4332196689026 | etot = -14.6249037421413 +351000 ekin = 0.246225113234617 | erot = 0.55869341876511 | epot = -15.4298222741477 | etot = -14.624903742148 +352000 ekin = 0.242146418558379 | erot = 0.562518344425243 | epot = -15.4295685051533 | etot = -14.6249037421697 +353000 ekin = 0.240507191582831 | erot = 0.566690733134613 | epot = -15.4321016669209 | etot = -14.6249037422035 +354000 ekin = 0.240955911174275 | erot = 0.571016874087082 | epot = -15.4368765275071 | etot = -14.6249037422458 +355000 ekin = 0.243030568944454 | erot = 0.575286990707861 | epot = -15.4432213019444 | etot = -14.624903742292 +356000 ekin = 0.246218336341954 | erot = 0.579286102670435 | epot = -15.4504081813504 | etot = -14.6249037423381 +357000 ekin = 0.250015504867581 | erot = 0.58280308408374 | epot = -15.4577223313315 | etot = -14.6249037423802 +358000 ekin = 0.253980003728839 | erot = 0.585636256510467 | epot = -15.4645200026551 | etot = -14.6249037424158 +359000 ekin = 0.257771924238821 | erot = 0.587595069854197 | epot = -15.4702707365363 | etot = -14.6249037424433 +360000 ekin = 0.261178006692924 | erot = 0.588498175296143 | epot = -15.4745799244512 | etot = -14.6249037424621 +361000 ekin = 0.264121303804436 | erot = 0.588169931158563 | epot = -15.4771949774355 | etot = -14.6249037424725 +362000 ekin = 0.26665626894814 | erot = 0.586437607933123 | epot = -15.4779976193568 | etot = -14.6249037424755 +363000 ekin = 0.268947338174106 | erot = 0.583131261384995 | epot = -15.4769823420322 | etot = -14.6249037424731 +364000 ekin = 0.271226723299596 | erot = 0.578087502910441 | epot = -15.4742179686788 | etot = -14.6249037424688 +365000 ekin = 0.273728224388818 | erot = 0.571157191000725 | epot = -15.469789157857 | etot = -14.6249037424674 +366000 ekin = 0.27660157052003 | erot = 0.562216266683608 | epot = -15.4637215796777 | etot = -14.624903742474 +367000 ekin = 0.279824898676208 | erot = 0.551178529879214 | epot = -15.4559071710475 | etot = -14.6249037424921 +368000 ekin = 0.283144751011421 | erot = 0.538009090150606 | epot = -15.446057583683 | etot = -14.624903742521 +369000 ekin = 0.286073979195429 | erot = 0.522737270878628 | epot = -15.43371499263 | etot = -14.6249037425559 +370000 ekin = 0.287962637923178 | erot = 0.50546765170011 | epot = -15.4183340322108 | etot = -14.6249037425875 +371000 ekin = 0.288129562576893 | erot = 0.486387667907303 | epot = -15.3994209730894 | etot = -14.6249037426052 +372000 ekin = 0.286016270828215 | erot = 0.465769998081936 | epot = -15.3766900115109 | etot = -14.6249037426008 +373000 ekin = 0.281314492917267 | erot = 0.443968246943336 | epot = -15.3501864824312 | etot = -14.6249037425706 +374000 ekin = 0.274029637541304 | erot = 0.421405384813941 | epot = -15.3203387648723 | etot = -14.6249037425171 +375000 ekin = 0.264468317323927 | erot = 0.398555847613352 | epot = -15.2879279073837 | etot = -14.6249037424464 +376000 ekin = 0.253165169267974 | erot = 0.375923572596667 | epot = -15.2539924842319 | etot = -14.6249037423673 +377000 ekin = 0.240780733674519 | erot = 0.354018931407049 | epot = -15.2197034073693 | etot = -14.6249037422878 +378000 ekin = 0.228003530692849 | erot = 0.333337224177657 | epot = -15.1862444970844 | etot = -14.6249037422138 +379000 ekin = 0.215478669427367 | erot = 0.314340303318035 | epot = -15.1547227148943 | etot = -14.6249037421489 +380000 ekin = 0.203769466320298 | erot = 0.297441561967809 | epot = -15.1261147703827 | etot = -14.6249037420946 +381000 ekin = 0.193344913038602 | erot = 0.282993579610754 | epot = -15.1012422347007 | etot = -14.6249037420513 +382000 ekin = 0.1845790971167 | erot = 0.271277560103436 | epot = -15.0807603992401 | etot = -14.62490374202 +383000 ekin = 0.177749902922622 | erot = 0.26249431847454 | epot = -15.0651479633984 | etot = -14.6249037420012 +384000 ekin = 0.173031383434508 | erot = 0.256757595375745 | epot = -15.0546927208059 | etot = -14.6249037419956 +385000 ekin = 0.170483112154869 | erot = 0.254091341095724 | epot = -15.049478195254 | etot = -14.6249037420034 +386000 ekin = 0.170046361592442 | erot = 0.254432809989109 | epot = -15.0493829136049 | etot = -14.6249037420233 +387000 ekin = 0.171558026227206 | erot = 0.257642587604648 | epot = -15.0541043558835 | etot = -14.6249037420517 +388000 ekin = 0.174787865439128 | erot = 0.263521131370077 | epot = -15.0632127388927 | etot = -14.6249037420835 +389000 ekin = 0.179494526901848 | erot = 0.271829477565643 | epot = -15.0762277465811 | etot = -14.6249037421136 +390000 ekin = 0.185484901052496 | erot = 0.282310127810724 | epot = -15.0926987710012 | etot = -14.624903742138 +391000 ekin = 0.192654775276086 | erot = 0.294703495236184 | epot = -15.1122620126683 | etot = -14.624903742156 +392000 ekin = 0.200990711955861 | erot = 0.308756153372879 | epot = -15.1346506074993 | etot = -14.6249037421705 +393000 ekin = 0.210524629688573 | erot = 0.324219483681282 | epot = -15.1596478555577 | etot = -14.6249037421878 +394000 ekin = 0.22125039811835 | erot = 0.340840530849664 | epot = -15.1869946711827 | etot = -14.6249037422146 +395000 ekin = 0.233028912153826 | erot = 0.358349828151301 | epot = -15.2162824825616 | etot = -14.6249037422565 +396000 ekin = 0.2455168348482 | erot = 0.376452447324096 | epot = -15.2468730244869 | etot = -14.6249037423146 +397000 ekin = 0.25814964628924 | erot = 0.394827815017667 | epot = -15.2778812036919 | etot = -14.624903742385 +398000 ekin = 0.270192540270399 | erot = 0.4131410333725 | epot = -15.3082373161018 | etot = -14.6249037424589 +399000 ekin = 0.280849396853854 | erot = 0.431064534842813 | epot = -15.3368176742223 | etot = -14.6249037425256 +400000 ekin = 0.289399657315509 | erot = 0.448305349545533 | epot = -15.3626087494363 | etot = -14.6249037425752 +401000 ekin = 0.295323233787914 | erot = 0.464631356382232 | epot = -15.3848583327717 | etot = -14.6249037426015 +402000 ekin = 0.298377750401429 | erot = 0.479890206670972 | epot = -15.4031716996757 | etot = -14.6249037426033 +403000 ekin = 0.298608046776847 | erot = 0.494016844836358 | epot = -15.4175286341982 | etot = -14.624903742585 +404000 ekin = 0.296288720276099 | erot = 0.507028747324982 | epot = -15.4282212101551 | etot = -14.624903742554 +405000 ekin = 0.29181945089068 | erot = 0.519011022290344 | epot = -15.4357342157007 | etot = -14.6249037425197 +406000 ekin = 0.285604695316787 | erot = 0.530095491696252 | epot = -15.440603929503 | etot = -14.62490374249 +407000 ekin = 0.27795179501284 | erot = 0.540438449781457 | epot = -15.4432939872644 | etot = -14.6249037424701 +408000 ekin = 0.269015012492725 | erot = 0.550201084797105 | epot = -15.4441198397503 | etot = -14.6249037424605 +409000 ekin = 0.258799683406998 | erot = 0.559535019811799 | epot = -15.4432384456764 | etot = -14.6249037424576 +410000 ekin = 0.247223943172304 | erot = 0.568573648692186 | epot = -15.4407013343195 | etot = -14.624903742455 +411000 ekin = 0.234219542826644 | erot = 0.577428429926533 | epot = -15.4365517151989 | etot = -14.6249037424457 +412000 ekin = 0.219842320368382 | erot = 0.5861883861288 | epot = -15.4309344489209 | etot = -14.6249037424237 +413000 ekin = 0.204359948374925 | erot = 0.594920843620856 | epot = -15.4241845343826 | etot = -14.6249037423868 +414000 ekin = 0.188290368309528 | erot = 0.603671832826723 | epot = -15.4168659434726 | etot = -14.6249037423363 +415000 ekin = 0.17237708181679 | erot = 0.612465324291743 | epot = -15.4097461483867 | etot = -14.6249037422781 +416000 ekin = 0.157503657630917 | erot = 0.621301324615619 | epot = -15.4037087244673 | etot = -14.6249037422208 +417000 ekin = 0.144565276806003 | erot = 0.630153567596961 | epot = -15.3996225865765 | etot = -14.6249037421735 +418000 ekin = 0.134326161306162 | erot = 0.638967960411851 | epot = -15.3981978638625 | etot = -14.6249037421445 +419000 ekin = 0.127295713866961 | erot = 0.647663024756136 | epot = -15.3998624807615 | etot = -14.6249037421384 +420000 ekin = 0.123652074078926 | erot = 0.656133267678405 | epot = -15.404689083913 | etot = -14.6249037421557 +421000 ekin = 0.123230332545423 | erot = 0.664256043547052 | epot = -15.4123901182846 | etot = -14.6249037421921 +422000 ekin = 0.125576493084645 | erot = 0.671901405101299 | epot = -15.4223816404261 | etot = -14.6249037422401 +423000 ekin = 0.130051930466291 | erot = 0.678943694027994 | epot = -15.4338993667851 | etot = -14.6249037422908 +424000 ekin = 0.135961143238941 | erot = 0.68527308622734 | epot = -15.4461379718019 | etot = -14.6249037423356 +425000 ekin = 0.142671659965653 | erot = 0.690804983811737 | epot = -15.4583803861463 | etot = -14.6249037423689 +426000 ekin = 0.149699767318955 | erot = 0.69548556134855 | epot = -15.4700890710557 | etot = -14.6249037423882 +427000 ekin = 0.156747049208564 | erot = 0.699292628464386 | epot = -15.4809434200676 | etot = -14.6249037423947 +428000 ekin = 0.163686553654653 | erot = 0.702231990285693 | epot = -15.4908222863327 | etot = -14.6249037423924 +429000 ekin = 0.170509683514881 | erot = 0.704330315301697 | epot = -15.4997437412031 | etot = -14.6249037423865 +430000 ekin = 0.177252892951705 | erot = 0.705626025883602 | epot = -15.5077826612176 | etot = -14.6249037423823 +431000 ekin = 0.183925691222895 | erot = 0.706159951516283 | epot = -15.5149893851227 | etot = -14.6249037423835 +432000 ekin = 0.19045785108011 | erot = 0.705966883793978 | epot = -15.5213284772661 | etot = -14.624903742392 +433000 ekin = 0.196676887389506 | erot = 0.705069371776843 | epot = -15.5266500015735 | etot = -14.6249037424072 +434000 ekin = 0.202317433899842 | erot = 0.703474477741428 | epot = -15.5306956540681 | etot = -14.6249037424269 +435000 ekin = 0.207056046506956 | erot = 0.701173837003811 | epot = -15.5331336259585 | etot = -14.6249037424477 +436000 ekin = 0.210560164857125 | erot = 0.698146912242933 | epot = -15.5336108195661 | etot = -14.6249037424661 +437000 ekin = 0.212539330538931 | erot = 0.694366864819831 | epot = -15.5318099378377 | etot = -14.624903742479 +438000 ekin = 0.212789433625871 | erot = 0.689808070113593 | epot = -15.5275012462235 | etot = -14.624903742484 +439000 ekin = 0.211224885327214 | erot = 0.684454087056214 | epot = -15.5205827148631 | etot = -14.6249037424797 +440000 ekin = 0.207897417438809 | erot = 0.678304934040255 | epot = -15.5111060939441 | etot = -14.624903742465 +441000 ekin = 0.203002684917561 | erot = 0.671382822496918 | epot = -15.4992892498548 | etot = -14.6249037424403 +442000 ekin = 0.196876783893415 | erot = 0.66373594678721 | epot = -15.4855164730867 | etot = -14.6249037424061 +443000 ekin = 0.189984458135294 | erot = 0.655440346227568 | epot = -15.4703285467262 | etot = -14.6249037423634 +444000 ekin = 0.182899715135625 | erot = 0.646600090308741 | epot = -15.4544035477581 | etot = -14.6249037423138 +445000 ekin = 0.176278659807151 | erot = 0.637346059016373 | epot = -15.4385284610832 | etot = -14.6249037422597 +446000 ekin = 0.170824489262207 | erot = 0.627833490901199 | epot = -15.4235617223673 | etot = -14.6249037422039 +447000 ekin = 0.16724611578148 | erot = 0.618238375507256 | epot = -15.4103882334382 | etot = -14.6249037421495 +448000 ekin = 0.166214016011086 | erot = 0.608752709243579 | epot = -15.3998704673542 | etot = -14.6249037420995 +449000 ekin = 0.1683180025474 | erot = 0.599578546514547 | epot = -15.3928002911186 | etot = -14.6249037420567 +450000 ekin = 0.174030350885976 | erot = 0.590920601688637 | epot = -15.3898546945984 | etot = -14.6249037420238 +451000 ekin = 0.183674309612486 | erot = 0.582976972209394 | epot = -15.3915550238252 | etot = -14.6249037420033 +452000 ekin = 0.197394458885248 | erot = 0.575927582956616 | epot = -15.39822578384 | etot = -14.6249037419981 +453000 ekin = 0.215124290963754 | erot = 0.569920414705972 | epot = -15.4099484476811 | etot = -14.6249037420114 +454000 ekin = 0.236549344238332 | erot = 0.565056494271021 | epot = -15.4265095805559 | etot = -14.6249037420465 +455000 ekin = 0.261070666492934 | erot = 0.561375729612865 | epot = -15.4473501382115 | etot = -14.6249037421057 +456000 ekin = 0.287780783019101 | erot = 0.558846520705115 | epot = -15.4715310459133 | etot = -14.6249037421891 +457000 ekin = 0.315469350479039 | erot = 0.557362227354604 | epot = -15.4977353201268 | etot = -14.6249037422931 +458000 ekin = 0.342675461161211 | erot = 0.556746783054113 | epot = -15.5243259866255 | etot = -14.6249037424101 +459000 ekin = 0.367796771324328 | erot = 0.556770049266128 | epot = -15.5494705631189 | etot = -14.6249037425284 +460000 ekin = 0.3892528364295 | erot = 0.557171234683844 | epot = -15.5713278137471 | etot = -14.6249037426338 +461000 ekin = 0.405683830372718 | erot = 0.557686417732241 | epot = -15.5882739908163 | etot = -14.6249037427113 +462000 ekin = 0.416150509763905 | erot = 0.558074591842708 | epot = -15.5991288443566 | etot = -14.6249037427499 +463000 ekin = 0.420292029665246 | erot = 0.558136338549459 | epot = -15.6033321109587 | etot = -14.624903742744 +464000 ekin = 0.418399545178514 | erot = 0.557720582601952 | epot = -15.6010238704768 | etot = -14.6249037426963 +465000 ekin = 0.411377435968826 | erot = 0.55671776612672 | epot = -15.5929989447132 | etot = -14.6249037426177 +466000 ekin = 0.400588481170777 | erot = 0.555041504869193 | epot = -15.5805337285653 | etot = -14.6249037425253 +467000 ekin = 0.387608315925912 | erot = 0.552604267015981 | epot = -15.5651163253807 | etot = -14.6249037424389 +468000 ekin = 0.373939506071419 | erot = 0.549294716065778 | epot = -15.5481379645134 | etot = -14.6249037423762 +469000 ekin = 0.360748545285941 | erot = 0.544964338611031 | epot = -15.5306166262458 | etot = -14.6249037423488 +470000 ekin = 0.348685397522481 | erot = 0.539428754142283 | epot = -15.5130178940239 | etot = -14.6249037423591 +471000 ekin = 0.33782542530965 | erot = 0.53248528288589 | epot = -15.495214450596 | etot = -14.6249037424005 +472000 ekin = 0.327743216876187 | erot = 0.523944004295118 | epot = -15.4765909636299 | etot = -14.6249037424586 +473000 ekin = 0.317695625905249 | erot = 0.513665869846711 | epot = -15.4562652382675 | etot = -14.6249037425155 +474000 ekin = 0.306866206292903 | erot = 0.501599410558902 | epot = -15.4333693594053 | etot = -14.6249037425535 +475000 ekin = 0.294611572516014 | erot = 0.487807694339925 | epot = -15.4073230094157 | etot = -14.6249037425598 +476000 ekin = 0.280654133645735 | erot = 0.472479343853221 | epot = -15.3780372200274 | etot = -14.6249037425284 +477000 ekin = 0.265182667318346 | erot = 0.455920989277164 | epot = -15.3460073990571 | etot = -14.6249037424615 +478000 ekin = 0.248846579355896 | erot = 0.438532535944716 | epot = -15.3122828576688 | etot = -14.6249037423682 +479000 ekin = 0.232654569020801 | erot = 0.420770062233786 | epot = -15.2783283735167 | etot = -14.6249037422621 +480000 ekin = 0.217807844646274 | erot = 0.403103245642895 | epot = -15.2458148324472 | etot = -14.624903742158 +481000 ekin = 0.205508255202274 | erot = 0.385974572360121 | epot = -15.2163865696318 | etot = -14.6249037420694 +482000 ekin = 0.196781566941766 | erot = 0.36976631024765 | epot = -15.1914516191951 | etot = -14.6249037420057 +483000 ekin = 0.19234694356787 | erot = 0.354778814406374 | epot = -15.1720294999463 | etot = -14.6249037419721 +484000 ekin = 0.192548846646396 | erot = 0.341220938396507 | epot = -15.1586735270111 | etot = -14.6249037419682 +485000 ekin = 0.197351634264796 | erot = 0.329210924265182 | epot = -15.1514663005207 | etot = -14.6249037419907 +486000 ekin = 0.206384571112674 | erot = 0.318784712513058 | epot = -15.1500730256597 | etot = -14.624903742034 +487000 ekin = 0.219018661981128 | erot = 0.309908337315953 | epot = -15.1538307413883 | etot = -14.6249037420912 +488000 ekin = 0.234457053485615 | erot = 0.302491737711597 | epot = -15.1618525333532 | etot = -14.6249037421559 +489000 ekin = 0.251825722282228 | erot = 0.296402451840807 | epot = -15.1731319163449 | etot = -14.6249037422219 +490000 ekin = 0.270257579252373 | erot = 0.291478772534408 | epot = -15.1866400940707 | etot = -14.6249037422839 +491000 ekin = 0.288968023940477 | erot = 0.287542686829702 | epot = -15.2014144531066 | etot = -14.6249037423364 +492000 ekin = 0.307321746939982 | erot = 0.28441316533236 | epot = -15.2166386546473 | etot = -14.624903742375 +493000 ekin = 0.32488919226749 | erot = 0.281920128741024 | epot = -15.2317130634052 | etot = -14.6249037423967 +494000 ekin = 0.341487883386483 | erot = 0.279918789013753 | epot = -15.2463104147992 | etot = -14.624903742399 +495000 ekin = 0.35720080106069 | erot = 0.278303167954071 | epot = -15.2604077113969 | etot = -14.6249037423821 +496000 ekin = 0.372363075866133 | erot = 0.277016625443694 | epot = -15.274283443659 | etot = -14.6249037423491 +497000 ekin = 0.387510424729673 | erot = 0.276056483801325 | epot = -15.288470650837 | etot = -14.624903742306 +498000 ekin = 0.403287744735438 | erot = 0.275469725413168 | epot = -15.3036612124104 | etot = -14.6249037422618 +499000 ekin = 0.42032292393259 | erot = 0.275337682298044 | epot = -15.320564348458 | etot = -14.6249037422274 +500000 ekin = 0.43907820686993 | erot = 0.275749832423184 | epot = -15.3397317815074 | etot = -14.6249037422143 +501000 ekin = 0.459699055393576 | erot = 0.27677002458897 | epot = -15.3613728222153 | etot = -14.6249037422327 +502000 ekin = 0.481887975238202 | erot = 0.278401857022776 | epot = -15.3851935745495 | etot = -14.6249037422885 +503000 ekin = 0.504836001700849 | erot = 0.28056227342693 | epot = -15.410302017509 | etot = -14.6249037423813 +504000 ekin = 0.527242963721984 | erot = 0.283072520273731 | epot = -15.4352192264977 | etot = -14.624903742502 +505000 ekin = 0.547444055756082 | erot = 0.285672032586838 | epot = -15.458019830977 | etot = -14.6249037426341 +506000 ekin = 0.563636138784674 | erot = 0.288055811209927 | epot = -15.47659569275 | etot = -14.6249037427554 +507000 ekin = 0.574166796919909 | erot = 0.289928574131153 | epot = -15.4889991138946 | etot = -14.6249037428436 +508000 ekin = 0.577825151301095 | erot = 0.29106332686132 | epot = -15.4937922210437 | etot = -14.6249037428812 +509000 ekin = 0.574066827021787 | erot = 0.291350176078735 | epot = -15.4903207459605 | etot = -14.6249037428599 +510000 ekin = 0.563118031118052 | erot = 0.290823209378379 | epot = -15.478844983279 | etot = -14.6249037427826 +511000 ekin = 0.545937816053849 | erot = 0.289659846600108 | epot = -15.4605014053159 | etot = -14.624903742662 +512000 ekin = 0.524051924661522 | erot = 0.288153919329358 | epot = -15.4371095865082 | etot = -14.6249037425174 +513000 ekin = 0.49930007419802 | erot = 0.286670443869403 | epot = -15.4108742604374 | etot = -14.6249037423699 +514000 ekin = 0.473556830410389 | erot = 0.285593013544029 | epot = -15.3840535861934 | etot = -14.624903742239 +515000 ekin = 0.448481344234872 | erot = 0.285274677057468 | epot = -15.3586597634305 | etot = -14.6249037421382 +516000 ekin = 0.425336124988155 | erot = 0.286000471485139 | epot = -15.3362403385481 | etot = -14.6249037420748 +517000 ekin = 0.404895133580943 | erot = 0.2879658116616 | epot = -15.3177646872915 | etot = -14.6249037420489 +518000 ekin = 0.38744137195972 | erot = 0.291271247088022 | epot = -15.303616361103 | etot = -14.6249037420552 +519000 ekin = 0.372839035852851 | erot = 0.295931281214127 | epot = -15.2936740591517 | etot = -14.6249037420847 +520000 ekin = 0.360656186943069 | erot = 0.301893194868317 | epot = -15.2874531239377 | etot = -14.6249037421263 +521000 ekin = 0.350310207443456 | erot = 0.30906098360489 | epot = -15.284274933218 | etot = -14.6249037421697 +522000 ekin = 0.341208800539667 | erot = 0.3173194084493 | epot = -15.2834319511953 | etot = -14.6249037422063 +523000 ekin = 0.332862997936835 | erot = 0.326553653087588 | epot = -15.284320393256 | etot = -14.6249037422315 +524000 ekin = 0.324955020060083 | erot = 0.336661144000867 | epot = -15.2865199063051 | etot = -14.6249037422441 +525000 ekin = 0.317352570821523 | erot = 0.347553686772997 | epot = -15.2898099998415 | etot = -14.624903742247 +526000 ekin = 0.310071537936527 | erot = 0.359150063852877 | epot = -15.2941253440357 | etot = -14.6249037422463 +527000 ekin = 0.30319969763022 | erot = 0.371361343285068 | epot = -15.2994647831647 | etot = -14.6249037422494 +528000 ekin = 0.296802852838113 | erot = 0.38407297047912 | epot = -15.3057795655799 | etot = -14.6249037422627 +529000 ekin = 0.290839689447243 | erot = 0.397128838352394 | epot = -15.31287227009 | etot = -14.6249037422904 +530000 ekin = 0.285110822260533 | erot = 0.410322608856898 | epot = -15.3203371734496 | etot = -14.6249037423322 +531000 ekin = 0.279260366287321 | erot = 0.423400398731777 | epot = -15.3275645074024 | etot = -14.6249037423833 +532000 ekin = 0.2728357059054 | erot = 0.436076588369062 | epot = -15.3338160367096 | etot = -14.6249037424351 +533000 ekin = 0.265395406955423 | erot = 0.448061330488706 | epot = -15.3383604799205 | etot = -14.6249037424763 +534000 ekin = 0.25664035180014 | erot = 0.45909504502717 | epot = -15.3406391393241 | etot = -14.6249037424968 +535000 ekin = 0.24653363369425 | erot = 0.468982742180589 | epot = -15.3404201183648 | etot = -14.62490374249 +536000 ekin = 0.235373881374767 | erot = 0.477620282696299 | epot = -15.3378979065254 | etot = -14.6249037424543 +537000 ekin = 0.223795203401825 | erot = 0.485006039595742 | epot = -15.3337049853926 | etot = -14.624903742395 +538000 ekin = 0.212682661997717 | erot = 0.491234540507922 | epot = -15.32882094483 | etot = -14.6249037423243 +539000 ekin = 0.203011536568094 | erot = 0.496472671628212 | epot = -15.324387950454 | etot = -14.6249037422577 +540000 ekin = 0.195638496925756 | erot = 0.500922912276288 | epot = -15.3214651514142 | etot = -14.6249037422122 +541000 ekin = 0.191090437373868 | erot = 0.504781043299473 | epot = -15.3207752228743 | etot = -14.624903742201 +542000 ekin = 0.189407567632351 | erot = 0.508197267609666 | epot = -15.3225085774711 | etot = -14.6249037422291 +543000 ekin = 0.190094034780963 | erot = 0.511249275631094 | epot = -15.3262470527038 | etot = -14.6249037422917 +544000 ekin = 0.192205662500001 | erot = 0.513933300996131 | epot = -15.3310427058706 | etot = -14.6249037423745 +545000 ekin = 0.194562943958398 | erot = 0.516174993404786 | epot = -15.3356416798198 | etot = -14.6249037424566 +546000 ekin = 0.196033343259865 | erot = 0.517857026727595 | epot = -15.3387941125054 | etot = -14.624903742518 +547000 ekin = 0.195801439086576 | erot = 0.518856237019659 | epot = -15.3395614186507 | etot = -14.6249037425445 +548000 ekin = 0.193552178457624 | erot = 0.519081068513043 | epot = -15.3375369895016 | etot = -14.6249037425309 +549000 ekin = 0.189527872077782 | erot = 0.518500763845595 | epot = -15.3329323784042 | etot = -14.6249037424808 +550000 ekin = 0.18446469719282 | erot = 0.517160608016848 | epot = -15.326529047614 | etot = -14.6249037424043 +551000 ekin = 0.17944751961377 | erot = 0.515181377053922 | epot = -15.3195326389815 | etot = -14.6249037423138 +552000 ekin = 0.175731062295071 | erot = 0.512744588095586 | epot = -15.3133793926126 | etot = -14.6249037422219 +553000 ekin = 0.174564310046339 | erot = 0.510067400325356 | epot = -15.3095354525118 | etot = -14.6249037421401 +554000 ekin = 0.177036897101121 | erot = 0.507372062614127 | epot = -15.309312701793 | etot = -14.6249037420777 +555000 ekin = 0.183953653121541 | erot = 0.50485506124058 | epot = -15.3137124564044 | etot = -14.6249037420423 +556000 ekin = 0.195740677804154 | erot = 0.502660902828886 | epot = -15.3233053226714 | etot = -14.6249037420384 +557000 ekin = 0.212389174813395 | erot = 0.500864749566249 | epot = -15.3381576664467 | etot = -14.6249037420671 +558000 ekin = 0.233445020972978 | erot = 0.499466731744177 | epot = -15.3578154948427 | etot = -14.6249037421256 +559000 ekin = 0.258048678278145 | erot = 0.498398734229532 | epot = -15.381351154715 | etot = -14.6249037422073 +560000 ekin = 0.285022157939727 | erot = 0.497541950864641 | epot = -15.4074678511075 | etot = -14.6249037423031 +561000 ekin = 0.312990622171893 | erot = 0.496751658908829 | epot = -15.4346460234834 | etot = -14.6249037424027 +562000 ekin = 0.340519848730057 | erot = 0.495884310852853 | epot = -15.461307902079 | etot = -14.6249037424961 +563000 ekin = 0.366249237356341 | erot = 0.494821962715706 | epot = -15.4859749426471 | etot = -14.6249037425751 +564000 ekin = 0.389003340228864 | erot = 0.493490109026347 | epot = -15.5073971918896 | etot = -14.6249037426344 +565000 ekin = 0.407871381975787 | erot = 0.491866632343088 | epot = -15.5246417569901 | etot = -14.6249037426712 +566000 ekin = 0.422251605413063 | erot = 0.489981232303539 | epot = -15.537136580402 | etot = -14.6249037426854 +567000 ekin = 0.431863045464991 | erot = 0.487906470955931 | epot = -15.5446732590994 | etot = -14.6249037426785 +568000 ekin = 0.436733840918529 | erot = 0.485743252286281 | epot = -15.5473808358582 | etot = -14.6249037426534 +569000 ekin = 0.437172173179269 | erot = 0.483603786385196 | epot = -15.5456797021777 | etot = -14.6249037426133 +570000 ekin = 0.43372713864672 | erot = 0.48159597879343 | epot = -15.5402268600018 | etot = -14.6249037425617 +571000 ekin = 0.42714180814445 | erot = 0.479812578148079 | epot = -15.5318581287948 | etot = -14.6249037425023 +572000 ekin = 0.418294466662065 | erot = 0.478326721683348 | epot = -15.5215249307851 | etot = -14.6249037424397 +573000 ekin = 0.408121101336508 | erot = 0.477193277919927 | epot = -15.5102181216365 | etot = -14.6249037423801 +574000 ekin = 0.397514818218918 | erot = 0.476453234966625 | epot = -15.4988717955165 | etot = -14.624903742331 +575000 ekin = 0.387207144490505 | erot = 0.476137354469736 | epot = -15.4882482412605 | etot = -14.6249037423002 +576000 ekin = 0.377649119218454 | erot = 0.476266044932873 | epot = -15.4788189064457 | etot = -14.6249037422944 +577000 ekin = 0.368920817133122 | erot = 0.476844730976094 | epot = -15.4706692904255 | etot = -14.6249037423163 +578000 ekin = 0.360700785231361 | erot = 0.47785688313413 | epot = -15.4634614107286 | etot = -14.6249037423631 +579000 ekin = 0.352319179858645 | erot = 0.479258927576455 | epot = -15.4564818498607 | etot = -14.6249037424256 +580000 ekin = 0.342901425190256 | erot = 0.480981430412058 | epot = -15.4487865980916 | etot = -14.6249037424893 +581000 ekin = 0.331586894252413 | erot = 0.482939076923234 | epot = -15.4394297137118 | etot = -14.6249037425361 +582000 ekin = 0.317784488003658 | erot = 0.485048781538909 | epot = -15.427737012092 | etot = -14.6249037425495 +583000 ekin = 0.301409490235786 | erot = 0.487252029394123 | epot = -15.4135652621474 | etot = -14.6249037425175 +584000 ekin = 0.283039202393456 | erot = 0.489535511255409 | epot = -15.3974784560865 | etot = -14.6249037424376 +585000 ekin = 0.263933313486932 | erot = 0.491944128119358 | epot = -15.3807811839248 | etot = -14.6249037423185 +586000 ekin = 0.245890887800014 | erot = 0.494582820570716 | epot = -15.36537745055 | etot = -14.6249037421793 +587000 ekin = 0.230956405619767 | erot = 0.497607010278002 | epot = -15.3534671579441 | etot = -14.6249037420464 +588000 ekin = 0.221033841917334 | erot = 0.501205839010304 | epot = -15.3471434228726 | etot = -14.6249037419449 +589000 ekin = 0.217504428503198 | erot = 0.505584588307916 | epot = -15.3479927587054 | etot = -14.6249037418943 +590000 ekin = 0.220953423088802 | erot = 0.510952138425678 | epot = -15.3568093034149 | etot = -14.6249037419004 +591000 ekin = 0.231083134064877 | erot = 0.517515644130037 | epot = -15.3735025201503 | etot = -14.6249037419554 +592000 ekin = 0.246829245753809 | erot = 0.525479282586983 | epot = -15.3972122703829 | etot = -14.6249037420421 +593000 ekin = 0.266628949730648 | erot = 0.535039778666154 | epot = -15.4265724705373 | etot = -14.6249037421405 +594000 ekin = 0.288743434935948 | erot = 0.546371032865159 | epot = -15.4600182100359 | etot = -14.6249037422348 +595000 ekin = 0.311533695301854 | erot = 0.559594229359111 | epot = -15.4960316669784 | etot = -14.6249037423174 +596000 ekin = 0.333624348261494 | erot = 0.574736425374244 | epot = -15.5332645160249 | etot = -14.6249037423892 +597000 ekin = 0.353943370598259 | erot = 0.591686591895167 | epot = -15.5705337049495 | etot = -14.6249037424561 +598000 ekin = 0.371670846224399 | erot = 0.610160828223706 | epot = -15.6067354169733 | etot = -14.6249037425252 +599000 ekin = 0.386151688530232 | erot = 0.629687420924543 | epot = -15.6407428520551 | etot = -14.6249037426004 +600000 ekin = 0.396824670884392 | erot = 0.649618644309618 | epot = -15.6713470578743 | etot = -14.6249037426803 +601000 ekin = 0.403202067553724 | erot = 0.669171693344937 | epot = -15.6972775036568 | etot = -14.6249037427581 +602000 ekin = 0.404908528299605 | erot = 0.687495721385225 | epot = -15.7173079925077 | etot = -14.6249037428229 +603000 ekin = 0.401765041348441 | erot = 0.703757265562351 | epot = -15.7304260497729 | etot = -14.6249037428621 +604000 ekin = 0.393886240081566 | erot = 0.717231476889447 | epot = -15.7360214598369 | etot = -14.6249037428659 +605000 ekin = 0.381750384954784 | erot = 0.727382711583162 | epot = -15.7340368393681 | etot = -14.6249037428302 +606000 ekin = 0.366205114567235 | erot = 0.733917584159895 | epot = -15.725026441486 | etot = -14.6249037427589 +607000 ekin = 0.348389460815329 | erot = 0.736798185090343 | epot = -15.7100913885696 | etot = -14.624903742664 +608000 ekin = 0.329579787369629 | erot = 0.73621262347853 | epot = -15.6906961534103 | etot = -14.6249037425622 +609000 ekin = 0.310994196072014 | erot = 0.732511274794253 | epot = -15.6684092133371 | etot = -14.6249037424709 +610000 ekin = 0.29360483588481 | erot = 0.726125549058504 | epot = -15.644634127347 | etot = -14.6249037424037 +611000 ekin = 0.278004208602607 | erot = 0.717488389874772 | epot = -15.6203963408453 | etot = -14.624903742368 +612000 ekin = 0.264353214553523 | erot = 0.706972008379557 | epot = -15.5962289652967 | etot = -14.6249037423637 +613000 ekin = 0.252415280668682 | erot = 0.694851301360247 | epot = -15.5721703244136 | etot = -14.6249037423847 +614000 ekin = 0.241662201717183 | erot = 0.681294462599197 | epot = -15.5478604067366 | etot = -14.6249037424202 +615000 ekin = 0.231427318529533 | erot = 0.666377599991891 | epot = -15.5227086609789 | etot = -14.6249037424574 +616000 ekin = 0.221078258759054 | erot = 0.650117838828839 | epot = -15.496099840071 | etot = -14.6249037424831 +617000 ekin = 0.21018039046722 | erot = 0.632518274251072 | epot = -15.4676024072045 | etot = -14.6249037424862 +618000 ekin = 0.198621509656023 | erot = 0.613617132100535 | epot = -15.4371423842165 | etot = -14.6249037424599 +619000 ekin = 0.18667044221321 | erot = 0.593532504056809 | epot = -15.405106688674 | etot = -14.624903742404 +620000 ekin = 0.174951539061334 | erot = 0.572493952083576 | epot = -15.3723492334691 | etot = -14.6249037423242 +621000 ekin = 0.164335257151748 | erot = 0.550854196820334 | epot = -15.3400931962044 | etot = -14.6249037422324 +622000 ekin = 0.155768039681223 | erot = 0.529078173717901 | epot = -15.3097499555421 | etot = -14.6249037421429 +623000 ekin = 0.150083571178067 | erot = 0.507711807337581 | epot = -15.2826991205843 | etot = -14.6249037420687 +624000 ekin = 0.147843467415026 | erot = 0.487337070698877 | epot = -15.2600842801327 | etot = -14.6249037420188 +625000 ekin = 0.149245521580685 | erot = 0.468521842126521 | epot = -15.2426711057039 | etot = -14.6249037419967 +626000 ekin = 0.154116108891011 | erot = 0.451772481731706 | epot = -15.230792332623 | etot = -14.6249037420003 +627000 ekin = 0.161979086426243 | erot = 0.437494698740521 | epot = -15.2243775271906 | etot = -14.6249037420239 +628000 ekin = 0.172174902879429 | erot = 0.425965324893993 | epot = -15.2230439698331 | etot = -14.6249037420597 +629000 ekin = 0.183995029152745 | erot = 0.417314987668754 | epot = -15.2262137589225 | etot = -14.624903742101 +630000 ekin = 0.196798066695247 | erot = 0.411519917957055 | epot = -15.2332217267955 | etot = -14.6249037421432 +631000 ekin = 0.210082131922237 | erot = 0.408400457424511 | epot = -15.2433863315318 | etot = -14.6249037421851 +632000 ekin = 0.223500184826661 | erot = 0.407624312389748 | epot = -15.2560282394451 | etot = -14.6249037422287 +633000 ekin = 0.236818662197368 | erot = 0.40871410814115 | epot = -15.2704365126172 | etot = -14.6249037422787 +634000 ekin = 0.249833574953511 | erot = 0.411060882467202 | epot = -15.2857981997609 | etot = -14.6249037423402 +635000 ekin = 0.262270239999869 | erot = 0.413946987960319 | epot = -15.3011209703766 | etot = -14.6249037424164 +636000 ekin = 0.273700147362094 | erot = 0.41658241201687 | epot = -15.3151863018853 | etot = -14.6249037425063 +637000 ekin = 0.283507856899951 | erot = 0.418156955202178 | epot = -15.3265685547055 | etot = -14.6249037426034 +638000 ekin = 0.290930324554581 | erot = 0.417906927432974 | epot = -15.3337409946828 | etot = -14.6249037426952 +639000 ekin = 0.295171730169445 | erot = 0.415189912095163 | epot = -15.3352653850311 | etot = -14.6249037427665 +640000 ekin = 0.295573453214757 | erot = 0.409556450349425 | epot = -15.330033646366 | etot = -14.6249037428018 +641000 ekin = 0.291798784614159 | erot = 0.400805216305592 | epot = -15.3175077437094 | etot = -14.6249037427896 +642000 ekin = 0.283982821763191 | erot = 0.389009767281871 | epot = -15.2978963317709 | etot = -14.6249037427259 +643000 ekin = 0.272803834295014 | erot = 0.374510198235057 | epot = -15.2722177751454 | etot = -14.6249037426153 +644000 ekin = 0.259451287281783 | erot = 0.357870303235152 | epot = -15.242225332988 | etot = -14.6249037424711 +645000 ekin = 0.245490538509252 | erot = 0.339807577758131 | epot = -15.2102018585797 | etot = -14.6249037423123 +646000 ekin = 0.232646751226996 | erot = 0.321107525182603 | epot = -15.1786580185706 | etot = -14.624903742161 +647000 ekin = 0.22254581022401 | erot = 0.302534738054871 | epot = -15.1499842903174 | etot = -14.6249037420385 +648000 ekin = 0.216457466201459 | erot = 0.284752019408104 | epot = -15.1261132275716 | etot = -14.624903741962 +649000 ekin = 0.215087078764693 | erot = 0.268256849270417 | epot = -15.1082476699768 | etot = -14.6249037419417 +650000 ekin = 0.218457489209268 | erot = 0.253342374384922 | epot = -15.0967036055725 | etot = -14.6249037419783 +651000 ekin = 0.225910420497663 | erot = 0.240087663214968 | epot = -15.090901825775 | etot = -14.6249037420623 +652000 ekin = 0.236236377394858 | erot = 0.228379019530766 | epot = -15.0895191391013 | etot = -14.6249037421757 +653000 ekin = 0.247915496412395 | erot = 0.217959688822015 | epot = -15.0907789275287 | etot = -14.6249037422943 +654000 ekin = 0.259425494352476 | erot = 0.208500305716241 | epot = -15.0928295424619 | etot = -14.6249037423932 +655000 ekin = 0.26955455820855 | erot = 0.199677958220202 | epot = -15.0941362588805 | etot = -14.6249037424517 +656000 ekin = 0.277652649609351 | erot = 0.191249336850371 | epot = -15.0938057289177 | etot = -14.624903742458 +657000 ekin = 0.283765747905513 | erot = 0.183104207684416 | epot = -15.0917736980008 | etot = -14.6249037424109 +658000 ekin = 0.288620908153495 | erot = 0.175289536735997 | epot = -15.0888141872111 | etot = -14.6249037423216 +659000 ekin = 0.293459924910638 | erot = 0.168001027405567 | epot = -15.0863646945267 | etot = -14.6249037422105 +660000 ekin = 0.299750121924058 | erot = 0.16154591329551 | epot = -15.0861997773236 | etot = -14.624903742104 +661000 ekin = 0.30882794580118 | erot = 0.15628680849445 | epot = -15.0900184963236 | etot = -14.624903742028 +662000 ekin = 0.321550844182007 | erot = 0.152579955314563 | epot = -15.0990345414996 | etot = -14.624903742003 +663000 ekin = 0.338040404322879 | erot = 0.150721656676574 | epot = -15.1136658030369 | etot = -14.6249037420375 +664000 ekin = 0.357588696379433 | erot = 0.150913925254324 | epot = -15.1334063637592 | etot = -14.6249037421255 +665000 ekin = 0.378766116435926 | erot = 0.153254852725576 | epot = -15.1569247114086 | etot = -14.6249037422471 +666000 ekin = 0.399716130930416 | erot = 0.157752003176736 | epot = -15.1823718764813 | etot = -14.6249037423741 +667000 ekin = 0.418564373573455 | erot = 0.164350192887448 | epot = -15.2078183089391 | etot = -14.6249037424782 +668000 ekin = 0.433827740573898 | erot = 0.172960630436554 | epot = -15.2316921135493 | etot = -14.6249037425388 +669000 ekin = 0.444701001629873 | erot = 0.183478145302767 | epot = -15.2530828894839 | etot = -14.6249037425513 +670000 ekin = 0.451136418416049 | erot = 0.195778468141822 | epot = -15.2718186290842 | etot = -14.6249037425263 +671000 ekin = 0.453701004148981 | erot = 0.209695862328768 | epot = -15.2883006089635 | etot = -14.6249037424857 +672000 ekin = 0.453273827001077 | erot = 0.224990306458558 | epot = -15.3031678759134 | etot = -14.6249037424538 +673000 ekin = 0.450699702661522 | erot = 0.241319095058617 | epot = -15.3169225401686 | etot = -14.6249037424485 +674000 ekin = 0.446523488450417 | erot = 0.258227823778676 | epot = -15.3296550547043 | etot = -14.6249037424752 +675000 ekin = 0.44088962459253 | erot = 0.275170305159689 | epot = -15.3409636722772 | etot = -14.624903742525 +676000 ekin = 0.433624481153454 | erot = 0.291558306506453 | epot = -15.350086530239 | etot = -14.6249037425791 +677000 ekin = 0.424453634856828 | erot = 0.306833290383679 | epot = -15.3561906678562 | etot = -14.6249037426157 +678000 ekin = 0.41326517646593 | erot = 0.320546114279227 | epot = -15.3587150333616 | etot = -14.6249037426165 +679000 ekin = 0.400321537247193 | erot = 0.332428088763687 | epot = -15.3576533685842 | etot = -14.6249037425733 +680000 ekin = 0.386341988793522 | erot = 0.342437977068841 | epot = -15.3536837083529 | etot = -14.6249037424906 +681000 ekin = 0.372417408219175 | erot = 0.350774050474234 | epot = -15.3480952010788 | etot = -14.6249037423854 +682000 ekin = 0.35976964508921 | erot = 0.357847594354926 | epot = -15.342520981727 | etot = -14.6249037422829 +683000 ekin = 0.349419724484302 | erot = 0.364223142873746 | epot = -15.3385466095668 | etot = -14.6249037422088 +684000 ekin = 0.341867426589136 | erot = 0.370539083005818 | epot = -15.3373102517758 | etot = -14.6249037421809 +685000 ekin = 0.336892967752833 | erot = 0.37742728588017 | epot = -15.3392239958362 | etot = -14.6249037422032 +686000 ekin = 0.333560575456658 | erot = 0.385449795148896 | epot = -15.343914112869 | etot = -14.6249037422634 +687000 ekin = 0.330440845244727 | erot = 0.395064019974615 | epot = -15.3504086075565 | etot = -14.6249037423372 +688000 ekin = 0.325996654362847 | erot = 0.406617593545496 | epot = -15.3575179903034 | etot = -14.624903742395 +689000 ekin = 0.319023752377333 | erot = 0.420363991129467 | epot = -15.3642914859188 | etot = -14.624903742412 +690000 ekin = 0.309020969988424 | erot = 0.436483939357874 | epot = -15.3704086517213 | etot = -14.624903742375 +691000 ekin = 0.296388973948975 | erot = 0.455097572739774 | epot = -15.3763902889748 | etot = -14.6249037422861 +692000 ekin = 0.282408410636019 | erot = 0.476257707732204 | epot = -15.3835698605304 | etot = -14.6249037421622 +693000 ekin = 0.269008530851688 | erot = 0.499923033173812 | epot = -15.393835306056 | etot = -14.6249037420305 +694000 ekin = 0.258387685788622 | erot = 0.525918285140571 | epot = -15.4092097128506 | etot = -14.6249037419214 +695000 ekin = 0.25257627520821 | erot = 0.553894058809888 | epot = -15.43137407588 | etot = -14.6249037418619 +696000 ekin = 0.253038186235009 | erot = 0.583300660396584 | epot = -15.4612425885012 | etot = -14.6249037418696 +697000 ekin = 0.260392018277579 | erot = 0.613388418368988 | epot = -15.4986841785954 | etot = -14.6249037419489 +698000 ekin = 0.274304391463509 | erot = 0.64324187918294 | epot = -15.5424500127365 | etot = -14.6249037420901 +699000 ekin = 0.293570250406769 | erot = 0.671848180609457 | epot = -15.5903221732877 | etot = -14.6249037422715 +700000 ekin = 0.316355070233514 | erot = 0.698191700483047 | epot = -15.639450513181 | etot = -14.6249037424644 +701000 ekin = 0.340538337282332 | erot = 0.721359481466447 | epot = -15.6868015613885 | etot = -14.6249037426397 +702000 ekin = 0.364075443764615 | erot = 0.740637254695032 | epot = -15.7296164412337 | etot = -14.6249037427741 +703000 ekin = 0.385294321874606 | erot = 0.75557636945477 | epot = -15.7657744341848 | etot = -14.6249037428555 +704000 ekin = 0.40306671671928 | erot = 0.766018576887906 | epot = -15.7939890364911 | etot = -14.6249037428839 +705000 ekin = 0.416833588997184 | erot = 0.772075474100319 | epot = -15.8138128059668 | etot = -14.6249037428693 +706000 ekin = 0.426510451501955 | erot = 0.774072055032491 | epot = -15.8254862493611 | etot = -14.6249037428266 +707000 ekin = 0.432328070473605 | erot = 0.772470813770598 | epot = -15.8297026270152 | etot = -14.624903742771 +708000 ekin = 0.434671210546145 | erot = 0.767794279505844 | epot = -15.8273692327653 | etot = -14.6249037427133 +709000 ekin = 0.433963855683832 | erot = 0.760560754832635 | epot = -15.8194283531753 | etot = -14.6249037426588 +710000 ekin = 0.430621214402396 | erot = 0.751241421805773 | epot = -15.8067663788157 | etot = -14.6249037426076 +711000 ekin = 0.42506102881634 | erot = 0.740240555545717 | epot = -15.7902053269187 | etot = -14.6249037425567 +712000 ekin = 0.417748693286703 | erot = 0.727895913280697 | epot = -15.7705483490698 | etot = -14.6249037425024 +713000 ekin = 0.409245407745788 | erot = 0.714493617369859 | epot = -15.7486427675576 | etot = -14.624903742442 +714000 ekin = 0.400233112897398 | erot = 0.700290376394005 | epot = -15.7254272316667 | etot = -14.6249037423753 +715000 ekin = 0.391499218630518 | erot = 0.685535269234734 | epot = -15.7019382301705 | etot = -14.6249037423053 +716000 ekin = 0.383874653287396 | erot = 0.67048382480872 | epot = -15.6792622203348 | etot = -14.6249037422387 +717000 ekin = 0.378129665172728 | erot = 0.655399296057203 | epot = -15.6584327034143 | etot = -14.6249037421843 +718000 ekin = 0.374843116814185 | erot = 0.640539821856989 | epot = -15.640286680823 | etot = -14.6249037421519 +719000 ekin = 0.374271424141624 | erot = 0.626134666228549 | epot = -15.6253098325193 | etot = -14.6249037421492 +720000 ekin = 0.376249546442097 | erot = 0.612356169201246 | epot = -15.6135094578233 | etot = -14.62490374218 +721000 ekin = 0.380155783156075 | erot = 0.599295758360148 | epot = -15.6043552837583 | etot = -14.6249037422421 +722000 ekin = 0.38496276143876 | erot = 0.586951574249477 | epot = -15.5968180780148 | etot = -14.6249037423265 +723000 ekin = 0.389379823381561 | erot = 0.57523200329734 | epot = -15.5895155690971 | etot = -14.6249037424182 +724000 ekin = 0.392071125783968 | erot = 0.563975606696704 | epot = -15.5809504749797 | etot = -14.624903742499 +725000 ekin = 0.391913283458913 | erot = 0.552983740178136 | epot = -15.5698007661881 | etot = -14.624903742551 +726000 ekin = 0.388241956532947 | erot = 0.542058916015296 | epot = -15.5552046151089 | etot = -14.6249037425607 +727000 ekin = 0.381032991792247 | erot = 0.531040454531364 | epot = -15.5369771888453 | etot = -14.6249037425217 +728000 ekin = 0.370971903191936 | erot = 0.51982908237483 | epot = -15.5157047280045 | etot = -14.6249037424377 +729000 ekin = 0.359388263612697 | erot = 0.508395729808055 | epot = -15.4926877357429 | etot = -14.6249037423222 +730000 ekin = 0.348057580439693 | erot = 0.496773021024349 | epot = -15.4697343436589 | etot = -14.6249037421949 +731000 ekin = 0.338902689199426 | erot = 0.48503267140759 | epot = -15.4488391026866 | etot = -14.6249037420796 +732000 ekin = 0.333649662945475 | erot = 0.473255762296962 | epot = -15.4318091672413 | etot = -14.6249037419988 +733000 ekin = 0.333505576676606 | erot = 0.461504910073432 | epot = -15.4199142287184 | etot = -14.6249037419684 +734000 ekin = 0.338924758984327 | erot = 0.449807254483215 | epot = -15.4136357554618 | etot = -14.6249037419943 +735000 ekin = 0.349515468577354 | erot = 0.438154711902627 | epot = -15.412573922551 | etot = -14.624903742071 +736000 ekin = 0.364111355274983 | erot = 0.426523255164317 | epot = -15.4155383526214 | etot = -14.6249037421821 +737000 ekin = 0.380995719774913 | erot = 0.414906900972836 | epot = -15.4208063630518 | etot = -14.6249037423041 +738000 ekin = 0.398229414671756 | erot = 0.403356227833025 | epot = -15.4264893849167 | etot = -14.6249037424119 +739000 ekin = 0.41400586007365 | erot = 0.392007798568608 | epot = -15.4309174011284 | etot = -14.6249037424862 +740000 ekin = 0.426948743963044 | erot = 0.381091720704502 | epot = -15.4329442071847 | etot = -14.6249037425172 +741000 ekin = 0.436283647683231 | erot = 0.370910229391922 | epot = -15.4320976195822 | etot = -14.6249037425071 +742000 ekin = 0.441850001827036 | erot = 0.361789064611271 | epot = -15.4285428089074 | etot = -14.6249037424691 +743000 ekin = 0.443963491147379 | erot = 0.354012421291793 | epot = -15.4228796548618 | etot = -14.6249037424227 +744000 ekin = 0.443178108515845 | erot = 0.347758127978261 | epot = -15.4158399788819 | etot = -14.6249037423878 +745000 ekin = 0.440021184885117 | erot = 0.343050543545259 | epot = -15.4079754708099 | etot = -14.6249037423795 +746000 ekin = 0.434779146250806 | erot = 0.339744491074207 | epot = -15.3994273797282 | etot = -14.6249037424032 +747000 ekin = 0.427396883605164 | erot = 0.337545938413876 | epot = -15.3898465644715 | etot = -14.6249037424524 +748000 ekin = 0.417523045840964 | erot = 0.336066252171354 | epot = -15.378493040523 | etot = -14.6249037425106 +749000 ekin = 0.404692764111769 | erot = 0.334898725161342 | epot = -15.3644952318284 | etot = -14.6249037425553 +750000 ekin = 0.38859628761696 | erot = 0.333700338300268 | epot = -15.3472003684814 | etot = -14.6249037425641 +751000 ekin = 0.369348367994352 | erot = 0.332259621152217 | epot = -15.3265117316697 | etot = -14.6249037425232 +752000 ekin = 0.347662572337044 | erot = 0.330533807749388 | epot = -15.3031001225185 | etot = -14.6249037424321 +753000 ekin = 0.32485637347094 | erot = 0.328645172901279 | epot = -15.2784052886778 | etot = -14.6249037423055 +754000 ekin = 0.302664104351826 | erot = 0.326836116135493 | epot = -15.2544039626575 | etot = -14.6249037421702 +755000 ekin = 0.282898405306331 | erot = 0.32539267738901 | epot = -15.2331948247533 | etot = -14.6249037420579 +756000 ekin = 0.267052130149665 | erot = 0.324553861438981 | epot = -15.216509733585 | etot = -14.6249037419963 +757000 ekin = 0.255952872034765 | erot = 0.32442748097694 | epot = -15.2052840950137 | etot = -14.624903742002 +758000 ekin = 0.24956686325818 | erot = 0.324931841855881 | epot = -15.1994024471896 | etot = -14.6249037420755 +759000 ekin = 0.247007285742243 | erot = 0.325777353497121 | epot = -15.1976883814409 | etot = -14.6249037422016 +760000 ekin = 0.246749335490674 | erot = 0.326494279608963 | epot = -15.1981473574513 | etot = -14.6249037423517 +761000 ekin = 0.247004464362755 | erot = 0.32650345690093 | epot = -15.1984116637543 | etot = -14.6249037424906 +762000 ekin = 0.246168267682973 | erot = 0.325217160867496 | epot = -15.196289171135 | etot = -14.6249037425846 +763000 ekin = 0.243236270174414 | erot = 0.32214932288445 | epot = -15.1902893356681 | etot = -14.6249037426092 +764000 ekin = 0.238083572627797 | erot = 0.31701054114624 | epot = -15.1799978563308 | etot = -14.6249037425568 +765000 ekin = 0.231530329805837 | erot = 0.309765883620828 | epot = -15.1661999558649 | etot = -14.6249037424383 +766000 ekin = 0.225163449189513 | erot = 0.300642577937803 | epot = -15.1507097694085 | etot = -14.6249037422812 +767000 ekin = 0.22094703764136 | erot = 0.290087936283322 | epot = -15.1359387160482 | etot = -14.6249037421235 +768000 ekin = 0.220714417705591 | erot = 0.278690999515505 | epot = -15.1243091592243 | etot = -14.6249037420032 +769000 ekin = 0.225674230585282 | erot = 0.267090069999639 | epot = -15.1176680425329 | etot = -14.6249037419479 +770000 ekin = 0.236066860406118 | erot = 0.255889903618327 | epot = -15.1168605059916 | etot = -14.6249037419672 +771000 ekin = 0.251070223471381 | erot = 0.245606888556436 | epot = -15.1215808540782 | etot = -14.6249037420503 +772000 ekin = 0.268985032795184 | erot = 0.236650197272858 | epot = -15.130538972238 | etot = -14.6249037421699 +773000 ekin = 0.287649902236207 | erot = 0.229335047808925 | epot = -15.1418886923348 | etot = -14.6249037422896 +774000 ekin = 0.304971347443521 | erot = 0.223914516380439 | epot = -15.1537896061995 | etot = -14.6249037423755 +775000 ekin = 0.319422560281353 | erot = 0.220611402282044 | epot = -15.1649377049685 | etot = -14.6249037424051 +776000 ekin = 0.330375903029014 | erot = 0.219632840721417 | epot = -15.1749124861243 | etot = -14.6249037423739 +777000 ekin = 0.338182326481318 | erot = 0.221157252264488 | epot = -15.1842433210425 | etot = -14.6249037422967 +778000 ekin = 0.34398099350531 | erot = 0.22529363977163 | epot = -15.1941783754801 | etot = -14.6249037422031 +779000 ekin = 0.349294202147492 | erot = 0.232023926337254 | epot = -15.2062218706139 | etot = -14.6249037421291 +780000 ekin = 0.355517983707864 | erot = 0.241146781675322 | epot = -15.2215685074905 | etot = -14.6249037421074 +781000 ekin = 0.36344584750217 | erot = 0.25224414994015 | epot = -15.2405937395998 | etot = -14.6249037421575 +782000 ekin = 0.372957766808887 | erot = 0.264688770758124 | epot = -15.2625502798461 | etot = -14.6249037422791 +783000 ekin = 0.38296926774882 | erot = 0.277702579812121 | epot = -15.2855755900113 | etot = -14.6249037424504 +784000 ekin = 0.391670514066059 | erot = 0.290462881206425 | epot = -15.3070371379046 | etot = -14.6249037426321 +785000 ekin = 0.397003136152363 | erot = 0.302237882822127 | epot = -15.3241447617524 | etot = -14.6249037427779 +786000 ekin = 0.397244540913185 | erot = 0.312520082335045 | epot = -15.3346683660963 | etot = -14.6249037428481 +787000 ekin = 0.391525061079143 | erot = 0.321121025638669 | epot = -15.33754982954 | etot = -14.6249037428222 +788000 ekin = 0.380116514494114 | erot = 0.328198366844194 | epot = -15.3332186240437 | etot = -14.6249037427054 +789000 ekin = 0.364402868102804 | erot = 0.334204933643257 | epot = -15.323511544273 | etot = -14.6249037425269 +790000 ekin = 0.346547882835914 | erot = 0.339772664564402 | epot = -15.3112242897307 | etot = -14.6249037423304 +791000 ekin = 0.328969533926533 | erot = 0.345562661329726 | epot = -15.2994359374168 | etot = -14.6249037421606 +792000 ekin = 0.313783234687151 | erot = 0.352120250332853 | epot = -15.290807227072 | etot = -14.624903742052 +793000 ekin = 0.302371973145348 | erot = 0.359769001653092 | epot = -15.2870447168183 | etot = -14.6249037420198 +794000 ekin = 0.295192752069156 | erot = 0.368565036951925 | epot = -15.2886615310787 | etot = -14.6249037420576 +795000 ekin = 0.291854072001083 | erot = 0.378316728407065 | epot = -15.2950745425492 | etot = -14.624903742141 +796000 ekin = 0.291420477240231 | erot = 0.388659220599418 | epot = -15.3049834400759 | etot = -14.6249037422363 +797000 ekin = 0.292835767594049 | erot = 0.399160677915359 | epot = -15.3169001878201 | etot = -14.6249037423107 +798000 ekin = 0.295321690655136 | erot = 0.40942991973209 | epot = -15.3296553527312 | etot = -14.624903742344 +799000 ekin = 0.298615606685619 | erot = 0.419195269464138 | epot = -15.3427146184843 | etot = -14.6249037423346 +800000 ekin = 0.302963113079283 | erot = 0.428333265393292 | epot = -15.3562001207729 | etot = -14.6249037423003 +801000 ekin = 0.308869807419017 | erot = 0.436842111958073 | epot = -15.3706156616482 | etot = -14.6249037422711 +802000 ekin = 0.316711643346418 | erot = 0.444773620895252 | epot = -15.3863890065178 | etot = -14.6249037422762 +803000 ekin = 0.326365730602249 | erot = 0.452151664704984 | epot = -15.403421137639 | etot = -14.6249037423317 +804000 ekin = 0.337019280358016 | erot = 0.458909057451227 | epot = -15.4208320802433 | etot = -14.6249037424341 +805000 ekin = 0.347244531512768 | erot = 0.464865921886024 | epot = -15.4370141959588 | etot = -14.62490374256 +806000 ekin = 0.355321558015419 | erot = 0.469755825324061 | epot = -15.449981126015 | etot = -14.6249037426755 +807000 ekin = 0.359699244804511 | erot = 0.473288399899576 | epot = -15.457891387451 | etot = -14.6249037427469 +808000 ekin = 0.35944291943687 | erot = 0.475225772200724 | epot = -15.4595724343888 | etot = -14.6249037427512 +809000 ekin = 0.354532149711152 | erot = 0.475448148012716 | epot = -15.4548840404063 | etot = -14.6249037426824 +810000 ekin = 0.34592712151575 | erot = 0.473990365430488 | epot = -15.4448212294989 | etot = -14.6249037425527 +811000 ekin = 0.335391497319932 | erot = 0.47104235524006 | epot = -15.4313375949483 | etot = -14.6249037423883 +812000 ekin = 0.325122479809716 | erot = 0.466917662640269 | epot = -15.4169438846729 | etot = -14.624903742223 +813000 ekin = 0.317281832618796 | erot = 0.462001954841414 | epot = -15.4041875295496 | etot = -14.6249037420894 +814000 ekin = 0.313538689251802 | erot = 0.456696276151744 | epot = -15.3951387074161 | etot = -14.6249037420126 +815000 ekin = 0.314725301427551 | erot = 0.451368238943745 | epot = -15.3909972823755 | etot = -14.6249037420042 +816000 ekin = 0.320674745952841 | erot = 0.446320054204994 | epot = -15.3918985422197 | etot = -14.6249037420619 +817000 ekin = 0.330264402530169 | erot = 0.441777145070237 | epot = -15.3969452897705 | etot = -14.6249037421701 +818000 ekin = 0.341643112116294 | erot = 0.437896324121931 | epot = -15.4044431785426 | etot = -14.6249037423044 +819000 ekin = 0.352584467965985 | erot = 0.434788688971306 | epot = -15.4122768993744 | etot = -14.6249037424371 +820000 ekin = 0.360890006680584 | erot = 0.432549774287109 | epot = -15.4183435235104 | etot = -14.6249037425427 +821000 ekin = 0.364764924967109 | erot = 0.43128829359489 | epot = -15.420956961164 | etot = -14.624903742602 +822000 ekin = 0.363101323048021 | erot = 0.431144612410221 | epot = -15.419149678064 | etot = -14.6249037426058 +823000 ekin = 0.355627506071419 | erot = 0.43229307921143 | epot = -15.4128243278382 | etot = -14.6249037425554 +824000 ekin = 0.342909507999076 | erot = 0.434926118199362 | epot = -15.4027393686599 | etot = -14.6249037424615 +825000 ekin = 0.326218347990279 | erot = 0.439222871854997 | epot = -15.390344962187 | etot = -14.6249037423417 +826000 ekin = 0.307298067026364 | erot = 0.445309293137064 | epot = -15.3775111023799 | etot = -14.6249037422164 +827000 ekin = 0.288081469809457 | erot = 0.453218819733404 | epot = -15.3662040316486 | etot = -14.6249037421057 +828000 ekin = 0.270403517643933 | erot = 0.462862712071296 | epot = -15.358169971741 | etot = -14.6249037420258 +829000 ekin = 0.255756724313351 | erot = 0.474017347276038 | epot = -15.3546778135762 | etot = -14.6249037419868 +830000 ekin = 0.245120383539822 | erot = 0.48633201659407 | epot = -15.3563561421258 | etot = -14.624903741992 +831000 ekin = 0.238883956789673 | erot = 0.499357971990034 | epot = -15.3631456708166 | etot = -14.6249037420369 +832000 ekin = 0.236868645663221 | erot = 0.512595315427615 | epot = -15.3743677032019 | etot = -14.6249037421111 +833000 ekin = 0.238435989569064 | erot = 0.525550909042522 | epot = -15.3888906408114 | etot = -14.6249037421998 +834000 ekin = 0.242658569128244 | erot = 0.537797737790336 | epot = -15.405360049206 | etot = -14.6249037422874 +835000 ekin = 0.248518315376458 | erot = 0.549024910269567 | epot = -15.4224469680061 | etot = -14.62490374236 +836000 ekin = 0.255095050223297 | erot = 0.559068449138061 | epot = -15.4390672417691 | etot = -14.6249037424078 +837000 ekin = 0.261712817640754 | erot = 0.567916383627862 | epot = -15.4545329436951 | etot = -14.6249037424265 +838000 ekin = 0.268023056778799 | erot = 0.575686784519135 | epot = -15.468613583716 | etot = -14.6249037424181 +839000 ekin = 0.274018270323247 | erot = 0.582582979366575 | epot = -15.481504992079 | etot = -14.6249037423892 +840000 ekin = 0.279983100774044 | erot = 0.588834754839254 | epot = -15.493721597963 | etot = -14.6249037423497 +841000 ekin = 0.286398274628748 | erot = 0.594637024330571 | epot = -15.5059390412695 | etot = -14.6249037423102 +842000 ekin = 0.293816650983671 | erot = 0.600098453280244 | epot = -15.5188188465455 | etot = -14.6249037422816 +843000 ekin = 0.302726774569864 | erot = 0.605208920748267 | epot = -15.5328394375906 | etot = -14.6249037422725 +844000 ekin = 0.313421069061913 | erot = 0.609833296484503 | epot = -15.5481581078352 | etot = -14.6249037422888 +845000 ekin = 0.325887895395929 | erot = 0.613733577818103 | epot = -15.5645252155455 | etot = -14.6249037423314 +846000 ekin = 0.33975240096389 | erot = 0.616615984720062 | epot = -15.5812721280797 | etot = -14.6249037423957 +847000 ekin = 0.354292335350613 | erot = 0.618194079532099 | epot = -15.5973901573538 | etot = -14.624903742471 +848000 ekin = 0.368542667425734 | erot = 0.618254639141467 | epot = -15.6117010491094 | etot = -14.6249037425422 +849000 ekin = 0.381474241846711 | erot = 0.616711095272622 | epot = -15.6230890797133 | etot = -14.624903742594 +850000 ekin = 0.392198266664605 | erot = 0.613631554978577 | epot = -15.6307335642585 | etot = -14.6249037426153 +851000 ekin = 0.400129367739792 | erot = 0.609234588534973 | epot = -15.6342676988789 | etot = -14.6249037426041 +852000 ekin = 0.405049998800082 | erot = 0.603854451145949 | epot = -15.6338081925133 | etot = -14.6249037425673 +853000 ekin = 0.407056563943438 | erot = 0.597885334647268 | epot = -15.6298456411094 | etot = -14.6249037425187 +854000 ekin = 0.406415158940066 | erot = 0.591718979209663 | epot = -15.623037880623 | etot = -14.6249037424732 +855000 ekin = 0.403390043513582 | erot = 0.585690332508252 | epot = -15.6139841184641 | etot = -14.6249037424422 +856000 ekin = 0.398116166002876 | erot = 0.580042463524147 | epot = -15.6030623719562 | etot = -14.6249037424292 +857000 ekin = 0.39056801615961 | erot = 0.574915889724005 | epot = -15.5903876483121 | etot = -14.6249037424285 +858000 ekin = 0.380638245095305 | erot = 0.570361176879803 | epot = -15.5759031644036 | etot = -14.6249037424285 +859000 ekin = 0.368297168913566 | erot = 0.566367903414504 | epot = -15.5595688147431 | etot = -14.624903742415 +860000 ekin = 0.353771484485059 | erot = 0.56289933566622 | epot = -15.5415745625294 | etot = -14.6249037423781 +861000 ekin = 0.33766818907467 | erot = 0.559921190515333 | epot = -15.5224931219057 | etot = -14.6249037423157 +862000 ekin = 0.320982687533336 | erot = 0.557415114411014 | epot = -15.5033015441806 | etot = -14.6249037422363 +863000 ekin = 0.304965814690107 | erot = 0.555372641471618 | epot = -15.485242198319 | etot = -14.6249037421573 +864000 ekin = 0.290872653002407 | erot = 0.5537720825734 | epot = -15.4695484776756 | etot = -14.6249037420998 +865000 ekin = 0.27966077424891 | erot = 0.552546988654679 | epot = -15.4571115049861 | etot = -14.6249037420825 +866000 ekin = 0.271730646598884 | erot = 0.551558423385933 | epot = -15.4481928120997 | etot = -14.6249037421148 +867000 ekin = 0.266795961580335 | erot = 0.550582916185739 | epot = -15.442282619959 | etot = -14.6249037421929 +868000 ekin = 0.263936467175558 | erot = 0.549323573879739 | epot = -15.4381637833552 | etot = -14.6249037422999 +869000 ekin = 0.261831470221842 | erot = 0.547444696243082 | epot = -15.4341799088743 | etot = -14.6249037424094 +870000 ekin = 0.259116433169414 | erot = 0.544622620095275 | epot = -15.4286427957584 | etot = -14.6249037424937 +871000 ekin = 0.254766113418661 | erot = 0.540599894777671 | epot = -15.4202697507265 | etot = -14.6249037425302 +872000 ekin = 0.248397230691804 | erot = 0.535228153627548 | epot = -15.4085291268285 | etot = -14.6249037425092 +873000 ekin = 0.240403953826285 | erot = 0.528487826572583 | epot = -15.3937955228344 | etot = -14.6249037424355 +874000 ekin = 0.231884125783745 | erot = 0.520479317821078 | epot = -15.3772671859334 | etot = -14.6249037423285 +875000 ekin = 0.224371090313998 | erot = 0.511388489700788 | epot = -15.3606633222313 | etot = -14.6249037422165 +876000 ekin = 0.219440883380304 | erot = 0.501436812694108 | epot = -15.3457814382033 | etot = -14.6249037421289 +877000 ekin = 0.218302972736541 | erot = 0.490831150818269 | epot = -15.3340378656425 | etot = -14.6249037420877 +878000 ekin = 0.221492456263516 | erot = 0.479728387736696 | epot = -15.3261245861012 | etot = -14.624903742101 +879000 ekin = 0.228756262275047 | erot = 0.468225594693746 | epot = -15.3218855991288 | etot = -14.62490374216 +880000 ekin = 0.23916916008879 | erot = 0.456378166082174 | epot = -15.3204510684128 | etot = -14.6249037422418 +881000 ekin = 0.251443176614632 | erot = 0.444238659513065 | epot = -15.3205855784454 | etot = -14.6249037423177 +882000 ekin = 0.264330844663881 | erot = 0.43190128969608 | epot = -15.3211358767216 | etot = -14.6249037423616 +883000 ekin = 0.276992343361879 | erot = 0.419534292632584 | epot = -15.3214303783539 | etot = -14.6249037423594 +884000 ekin = 0.289210952362963 | erot = 0.407386172192775 | epot = -15.3215008668683 | etot = -14.6249037423126 +885000 ekin = 0.301394205511005 | erot = 0.395760928443894 | epot = -15.3220588761927 | etot = -14.6249037422378 +886000 ekin = 0.31436859920589 | erot = 0.384968165379889 | epot = -15.3242405067469 | etot = -14.6249037421611 +887000 ekin = 0.329038341775477 | erot = 0.375262338090619 | epot = -15.3292044219764 | etot = -14.6249037421103 +888000 ekin = 0.346015111155314 | erot = 0.366788650328168 | epot = -15.3377075035892 | etot = -14.6249037421057 +889000 ekin = 0.365329693883282 | erot = 0.35955094737734 | epot = -15.3497843834164 | etot = -14.6249037421558 +890000 ekin = 0.386310696216818 | erot = 0.353410826838142 | epot = -15.3646252653079 | etot = -14.6249037422529 +891000 ekin = 0.407668087054666 | erot = 0.348119126036796 | epot = -15.3806909554674 | etot = -14.6249037423759 +892000 ekin = 0.427761236102702 | erot = 0.343372786942168 | epot = -15.396037765541 | etot = -14.6249037424962 +893000 ekin = 0.444977236018704 | erot = 0.338883525692821 | epot = -15.4087645042964 | etot = -14.6249037425849 +894000 ekin = 0.458112158679596 | erot = 0.334441343917346 | epot = -15.4174572452184 | etot = -14.6249037426214 +895000 ekin = 0.466648008330968 | erot = 0.329956933565266 | epot = -15.4215086844955 | etot = -14.6249037425992 +896000 ekin = 0.470850232518833 | erot = 0.325472374552695 | epot = -15.421226349598 | etot = -14.6249037425264 +897000 ekin = 0.471664510487189 | erot = 0.321137893833246 | epot = -15.4177061467443 | etot = -14.6249037424239 +898000 ekin = 0.470447771985121 | erot = 0.31716128210791 | epot = -15.4125127964118 | etot = -14.6249037423187 +899000 ekin = 0.468609320535131 | erot = 0.31374324783162 | epot = -15.4072563106044 | etot = -14.6249037422377 +900000 ekin = 0.467255363896452 | erot = 0.311015004595572 | epot = -15.4031741106926 | etot = -14.6249037422006 +901000 ekin = 0.466923299456765 | erot = 0.308993431077939 | epot = -15.4008204727507 | etot = -14.624903742216 +902000 ekin = 0.467466399705909 | erot = 0.307564919774022 | epot = -15.3999350617589 | etot = -14.624903742279 +903000 ekin = 0.468112799245423 | erot = 0.30650258938551 | epot = -15.3995191310034 | etot = -14.6249037423724 +904000 ekin = 0.467682260081114 | erot = 0.305513914729626 | epot = -15.3980999172821 | etot = -14.6249037424714 +905000 ekin = 0.464906903208319 | erot = 0.304308207539406 | epot = -15.3941188532968 | etot = -14.6249037425491 +906000 ekin = 0.458775313350499 | erot = 0.302667437698498 | epot = -15.3863464936332 | etot = -14.6249037425842 +907000 ekin = 0.448811106797387 | erot = 0.300501710925559 | epot = -15.3742165602889 | etot = -14.624903742566 +908000 ekin = 0.435212888278633 | erot = 0.297873922704189 | epot = -15.3579905534804 | etot = -14.6249037424975 +909000 ekin = 0.418821166579361 | erot = 0.294986492955396 | epot = -15.3387114019291 | etot = -14.6249037423944 +910000 ekin = 0.400928155652502 | erot = 0.292134043124591 | epot = -15.3179659410567 | etot = -14.6249037422796 +911000 ekin = 0.38299073131904 | erot = 0.289635345607532 | epot = -15.2975298191036 | etot = -14.624903742177 +912000 ekin = 0.366329155570265 | erot = 0.287762457046 | epot = -15.2789953547218 | etot = -14.6249037421055 +913000 ekin = 0.351888443631644 | erot = 0.286683662572436 | epot = -15.263475848279 | etot = -14.6249037420749 +914000 ekin = 0.340111462795988 | erot = 0.286431278414276 | epot = -15.2514464832956 | etot = -14.6249037420854 +915000 ekin = 0.330936398540546 | erot = 0.286898247266849 | epot = -15.2427383879358 | etot = -14.6249037421284 +916000 ekin = 0.32389927160205 | erot = 0.287861143478129 | epot = -15.2366641572708 | etot = -14.6249037421907 +917000 ekin = 0.318302399047882 | erot = 0.289022784864801 | epot = -15.2322289261694 | etot = -14.6249037422567 +918000 ekin = 0.313403328232211 | erot = 0.290065205370544 | epot = -15.2283722759156 | etot = -14.6249037423128 +919000 ekin = 0.308582994047746 | erot = 0.290702987753655 | epot = -15.2241897241503 | etot = -14.6249037423489 +920000 ekin = 0.303462620955297 | erot = 0.290727692024701 | epot = -15.2190940553404 | etot = -14.6249037423604 +921000 ekin = 0.297952758523176 | erot = 0.290036267627134 | epot = -15.2128927684984 | etot = -14.624903742348 +922000 ekin = 0.292232329167479 | erot = 0.288639696922892 | epot = -15.2057757684081 | etot = -14.6249037423177 +923000 ekin = 0.286668877938219 | erot = 0.286652137103033 | epot = -15.1982247573198 | etot = -14.6249037422785 +924000 ekin = 0.281701868658443 | erot = 0.284264668755385 | epot = -15.1908702796542 | etot = -14.6249037422404 +925000 ekin = 0.277717553237889 | erot = 0.281710557644916 | epot = -15.1843318530949 | etot = -14.6249037422121 +926000 ekin = 0.274945509179126 | erot = 0.279230091666523 | epot = -15.1790793430443 | etot = -14.6249037421987 +927000 ekin = 0.273402631519641 | erot = 0.277042382113033 | epot = -15.1753487558335 | etot = -14.6249037422009 +928000 ekin = 0.272900230271313 | erot = 0.27532923254522 | epot = -15.1731332050308 | etot = -14.6249037422143 +929000 ekin = 0.273115271900815 | erot = 0.274232799537056 | epot = -15.1722518136686 | etot = -14.6249037422307 +930000 ekin = 0.273710515355576 | erot = 0.273865029643896 | epot = -15.1724792872395 | etot = -14.6249037422401 +931000 ekin = 0.274474107139751 | erot = 0.274323617228769 | epot = -15.1737014666023 | etot = -14.6249037422338 +932000 ekin = 0.275440857683152 | erot = 0.275707340216854 | epot = -15.176051940107 | etot = -14.624903742207 +933000 ekin = 0.276957575781874 | erot = 0.278123705988361 | epot = -15.1799850239313 | etot = -14.6249037421611 +934000 ekin = 0.279664435383878 | erot = 0.281683992543418 | epot = -15.1862521700318 | etot = -14.6249037421045 +935000 ekin = 0.284382433296915 | erot = 0.286484503522641 | epot = -15.1957706788708 | etot = -14.6249037420512 +936000 ekin = 0.291920557579979 | erot = 0.292577187598074 | epot = -15.2094014871964 | etot = -14.6249037420184 +937000 ekin = 0.302840159169775 | erot = 0.299936553990588 | epot = -15.2276804551825 | etot = -14.6249037420221 +938000 ekin = 0.317231541763407 | erot = 0.308432066638773 | epot = -15.2505673504752 | etot = -14.6249037420731 +939000 ekin = 0.334562734704664 | erot = 0.317815317270636 | epot = -15.2772817941479 | etot = -14.6249037421726 +940000 ekin = 0.353649521805238 | erot = 0.327729086105133 | epot = -15.3062823502217 | etot = -14.6249037423114 +941000 ekin = 0.372770367646981 | erot = 0.337741122003566 | epot = -15.3354152321204 | etot = -14.6249037424699 +942000 ekin = 0.389915662531947 | erot = 0.347399749799135 | epot = -15.3622191549531 | etot = -14.6249037426221 +943000 ekin = 0.403126345739486 | erot = 0.356302369934052 | epot = -15.3843324584141 | etot = -14.6249037427406 +944000 ekin = 0.410851754406517 | erot = 0.364163156178947 | epot = -15.3999186533885 | etot = -14.624903742803 +945000 ekin = 0.412247920960694 | erot = 0.370864511414574 | epot = -15.4080161751724 | etot = -14.6249037427972 +946000 ekin = 0.407348747780355 | erot = 0.376479254457633 | epot = -15.4087317449614 | etot = -14.6249037427235 +947000 ekin = 0.397071124217177 | erot = 0.381256899558804 | epot = -15.4032317663713 | etot = -14.6249037425953 +948000 ekin = 0.383053455726579 | erot = 0.385576026491136 | epot = -15.3935332246539 | etot = -14.6249037424362 +949000 ekin = 0.367364810070546 | erot = 0.389872987609663 | epot = -15.382141539954 | etot = -14.6249037422738 +950000 ekin = 0.352149150211141 | erot = 0.394562514443112 | epot = -15.371615406789 | etot = -14.6249037421348 +951000 ekin = 0.339280178143099 | erot = 0.399966938641359 | epot = -15.3641508588234 | etot = -14.6249037420389 +952000 ekin = 0.330096120379237 | erot = 0.406268489131811 | epot = -15.3612683515071 | etot = -14.6249037419961 +953000 ekin = 0.325261831669684 | erot = 0.413492937870729 | epot = -15.3636585115451 | etot = -14.6249037420047 +954000 ekin = 0.324774911929383 | erot = 0.421526046053159 | epot = -15.3712047000361 | etot = -14.6249037420535 +955000 ekin = 0.328098170459405 | erot = 0.43015685816017 | epot = -15.3831587707447 | etot = -14.6249037421252 +956000 ekin = 0.334370903123805 | erot = 0.439135698166764 | epot = -15.3984103434923 | etot = -14.6249037422018 +957000 ekin = 0.342633913360331 | erot = 0.448231239799098 | epot = -15.415768895429 | etot = -14.6249037422696 +958000 ekin = 0.352004139469646 | erot = 0.457271615167415 | epot = -15.4341794969597 | etot = -14.6249037423226 +959000 ekin = 0.361755395785228 | erot = 0.466159587643494 | epot = -15.4528187257923 | etot = -14.6249037423635 +960000 ekin = 0.371296348402955 | erot = 0.474860087932416 | epot = -15.4710601787363 | etot = -14.6249037424009 +961000 ekin = 0.380073790912418 | erot = 0.483367158174937 | epot = -15.4883446915324 | etot = -14.624903742445 +962000 ekin = 0.387455548950117 | erot = 0.491663490520803 | epot = -15.5040227819739 | etot = -14.624903742503 +963000 ekin = 0.392654097311874 | erot = 0.49968729563245 | epot = -15.5172451355191 | etot = -14.6249037425748 +964000 ekin = 0.394737939559185 | erot = 0.507318071995981 | epot = -15.5269597542072 | etot = -14.624903742652 +965000 ekin = 0.392748486467115 | erot = 0.514386334667554 | epot = -15.5320385638537 | etot = -14.6249037427191 +966000 ekin = 0.38590547325284 | erot = 0.520705106527849 | epot = -15.5315143225377 | etot = -14.624903742757 +967000 ekin = 0.373852021645421 | erot = 0.526114369234909 | epot = -15.5248701336288 | etot = -14.6249037427485 +968000 ekin = 0.356869417135994 | erot = 0.530525868585158 | epot = -15.5122990284054 | etot = -14.6249037426842 +969000 ekin = 0.335986889834556 | erot = 0.533955228284217 | epot = -15.4948458606857 | etot = -14.624903742567 +970000 ekin = 0.312927788672648 | erot = 0.536531428461786 | epot = -15.4743629595477 | etot = -14.6249037424133 +971000 ekin = 0.289872105907182 | erot = 0.538479668129509 | epot = -15.4532555162878 | etot = -14.6249037422511 +972000 ekin = 0.269070232407033 | erot = 0.540080898361602 | epot = -15.4340548728818 | etot = -14.6249037421131 +973000 ekin = 0.252397022945933 | erot = 0.54161782723094 | epot = -15.4189185922051 | etot = -14.6249037420282 +974000 ekin = 0.240964852823081 | erot = 0.543321042152107 | epot = -15.4091896369882 | etot = -14.624903742013 +975000 ekin = 0.23490216482483 | erot = 0.545328986458791 | epot = -15.4051348933517 | etot = -14.6249037420681 +976000 ekin = 0.233353466622718 | erot = 0.547671994180028 | epot = -15.4059292029808 | etot = -14.624903742178 +977000 ekin = 0.23469220109011 | erot = 0.550284513867316 | epot = -15.4098804572738 | etot = -14.6249037423163 +978000 ekin = 0.236887903181319 | erot = 0.553043053342949 | epot = -15.4148346989756 | etot = -14.6249037424513 +979000 ekin = 0.237945797132614 | erot = 0.555821040963938 | epot = -15.4186705806485 | etot = -14.624903742552 +980000 ekin = 0.236334546964098 | erot = 0.558547250125554 | epot = -15.4197855396836 | etot = -14.624903742594 +981000 ekin = 0.231322843924842 | erot = 0.561252158433111 | epot = -15.4174787449233 | etot = -14.6249037425653 +982000 ekin = 0.223154169545187 | erot = 0.564087592075058 | epot = -15.4121455040898 | etot = -14.6249037424696 +983000 ekin = 0.213008719539848 | erot = 0.567310103887051 | epot = -15.405222565754 | etot = -14.6249037423271 +984000 ekin = 0.202740628548823 | erot = 0.571227590062905 | epot = -15.3988719607832 | etot = -14.6249037421715 +985000 ekin = 0.19443566515497 | erot = 0.576119771488149 | epot = -15.395459178685 | etot = -14.6249037420419 +986000 ekin = 0.189894304519326 | erot = 0.582152858152867 | epot = -15.3969509046438 | etot = -14.6249037419716 +987000 ekin = 0.190182835425093 | erot = 0.589313613953994 | epot = -15.4044001913574 | etot = -14.6249037419783 +988000 ekin = 0.195390213187501 | erot = 0.597385005524193 | epot = -15.4176789607687 | etot = -14.624903742057 +989000 ekin = 0.204671362362471 | erot = 0.605974905403898 | epot = -15.4355500099488 | etot = -14.6249037421824 +990000 ekin = 0.216563394578787 | erot = 0.614593273597699 | epot = -15.4560604104926 | etot = -14.6249037423161 +991000 ekin = 0.229465191862139 | erot = 0.622757127490779 | epot = -15.4771260617733 | etot = -14.6249037424204 +992000 ekin = 0.242114271128949 | erot = 0.630092599917091 | epot = -15.4971106135164 | etot = -14.6249037424704 +993000 ekin = 0.253902581480084 | erot = 0.636403793831659 | epot = -15.5152101177729 | etot = -14.6249037424612 +994000 ekin = 0.264939510335902 | erot = 0.641689105048086 | epot = -15.5315323577919 | etot = -14.6249037424079 +995000 ekin = 0.275864888579236 | erot = 0.646102898208602 | epot = -15.5468715291263 | etot = -14.6249037423384 +996000 ekin = 0.287497820770256 | erot = 0.649877086441226 | epot = -15.5622786494954 | etot = -14.6249037422839 +997000 ekin = 0.300450307467438 | erot = 0.65322742357329 | epot = -15.5785814733092 | etot = -14.6249037422685 +998000 ekin = 0.314829914377602 | erot = 0.656270894957618 | epot = -15.5960045516385 | etot = -14.6249037423033 +999000 ekin = 0.330110494517114 | erot = 0.658973630822449 | epot = -15.6139878677246 | etot = -14.624903742385 +1000000 ekin = 0.345190458650495 | erot = 0.661138339466907 | epot = -15.6312325406154 | etot = -14.624903742498 + 1000000 0.025569664 -1.5839232 0.020799898 -1.5286042 -3.5789082e-06 +Loop time of 20.5464 on 1 procs for 1000000 steps with 10 atoms + +Performance: 42051.215 tau/day, 48670.388 timesteps/s +98.3% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 16.716 | 16.716 | 16.716 | 0.0 | 81.36 +Bond | 0.6285 | 0.6285 | 0.6285 | 0.0 | 3.06 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.187 | 0.187 | 0.187 | 0.0 | 0.91 +Output | 6e-06 | 6e-06 | 6e-06 | 0.0 | 0.00 +Modify | 2.7186 | 2.7186 | 2.7186 | 0.0 | 13.23 +Other | | 0.2965 | | | 1.44 + +Nlocal: 10 ave 10 max 10 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 45 ave 45 max 45 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 45 +Ave neighs/atom = 4.5 +Ave special neighs/atom = 3.6 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:20 diff --git a/examples/USER/cgdna/examples/oxDNA2/duplex3/log.18Jun19.duplex3.g++.4 b/examples/USER/cgdna/examples/oxDNA2/duplex3/log.18Jun19.duplex3.g++.4 new file mode 100644 index 0000000000..60722d1063 --- /dev/null +++ b/examples/USER/cgdna/examples/oxDNA2/duplex3/log.18Jun19.duplex3.g++.4 @@ -0,0 +1,1172 @@ +LAMMPS (18 Jun 2019) +variable number equal 1 +variable ofreq equal 1000 +variable efreq equal 1000 +variable T equal 0.1 + +units lj + +dimension 3 + +newton off + +boundary p p p + +atom_style hybrid bond ellipsoid +atom_modify sort 0 1.0 + +# Pair interactions require lists of neighbours to be calculated +neighbor 1.0 bin +neigh_modify every 1 delay 0 check yes + +read_data data.duplex3 + orthogonal box = (-20 -20 -20) to (20 20 20) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 10 atoms + reading velocities ... + 10 velocities + 10 ellipsoids + scanning bonds ... + 2 = max bonds/atom + reading bonds ... + 8 bonds + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 2 = max # of 1-4 neighbors + 4 = max # of special neighbors + special bonds CPU = 0.000189 secs + read_data CPU = 0.003302 secs + +set atom * mass 1.0 + 10 settings made for mass + +group all type 1 4 +10 atoms in group all + +# oxDNA bond interactions - FENE backbone +bond_style oxdna2/fene +bond_coeff * 2.0 0.25 0.7564 + +# oxDNA pair interactions +pair_style hybrid/overlay oxdna2/excv oxdna2/stk oxdna2/hbond oxdna2/xstk oxdna2/coaxstk oxdna2/dh +pair_coeff * * oxdna2/excv 2.0 0.7 0.675 2.0 0.515 0.5 2.0 0.33 0.32 +pair_coeff * * oxdna2/stk seqdep ${T} 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/stk seqdep 0.1 1.3523 2.6717 6.0 0.4 0.9 0.32 0.6 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 2.0 0.65 2.0 0.65 +pair_coeff * * oxdna2/hbond seqdep 0.0 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 1 4 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff 2 3 oxdna2/hbond seqdep 1.0678 8.0 0.4 0.75 0.34 0.7 1.5 0 0.7 1.5 0 0.7 1.5 0 0.7 0.46 3.141592653589793 0.7 4.0 1.5707963267948966 0.45 4.0 1.5707963267948966 0.45 +pair_coeff * * oxdna2/xstk 47.5 0.575 0.675 0.495 0.655 2.25 0.791592653589793 0.58 1.7 1.0 0.68 1.7 1.0 0.68 1.5 0 0.65 1.7 0.875 0.68 1.7 0.875 0.68 +pair_coeff * * oxdna2/coaxstk 58.5 0.4 0.6 0.22 0.58 2.0 2.891592653589793 0.65 1.3 0 0.8 0.9 0 0.95 0.9 0 0.95 40.0 3.116592653589793 +pair_coeff * * oxdna2/dh ${T} 1.0 0.815 +pair_coeff * * oxdna2/dh 0.1 1.0 0.815 + +# NVE ensemble +fix 1 all nve/dot +#fix 1 all nve/dotc/langevin ${T} ${T} 0.03 457145 angmom 10 +#fix 1 all nve/asphere +#fix 2 all langevin ${T} ${T} 0.03 457145 angmom 10 + +timestep 1e-5 + +#comm_style tiled +#fix 3 all balance 10000 1.1 rcb + +#compute mol all chunk/atom molecule +#compute mychunk all vcm/chunk mol +#fix 4 all ave/time 10000 1 10000 c_mychunk[1] c_mychunk[2] c_mychunk[3] file vcm.txt mode vector + +#dump pos all xyz ${ofreq} traj.${number}.xyz + +#compute quat all property/atom quatw quati quatj quatk +#dump quat all custom ${ofreq} quat.${number}.txt id c_quat[1] c_quat[2] c_quat[3] c_quat[4] +#dump_modify quat sort id +#dump_modify quat format line "%d %13.6le %13.6le %13.6le %13.6le" + +compute erot all erotate/asphere +compute ekin all ke +compute epot all pe +variable erot equal c_erot +variable ekin equal c_ekin +variable epot equal c_epot +variable etot equal c_erot+c_ekin+c_epot +fix 5 all print ${efreq} "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes +fix 5 all print 1000 "$(step) ekin = ${ekin} | erot = ${erot} | epot = ${epot} | etot = ${etot}" screen yes + +#dump out all custom ${ofreq} out.${number}.txt id x y z vx vy vz fx fy fz tqx tqy tqz +#dump_modify out sort id +#dump_modify out format line "%d %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le %13.6le" + +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 2.6274 + ghost atom cutoff = 2.6274 + binsize = 1.3137, bins = 31 31 31 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair oxdna2/excv, perpetual + attributes: half, newton off + pair build: half/bin/newtoff + stencil: half/bin/3d/newtoff + bin: standard + (2) pair oxdna2/stk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (3) pair oxdna2/hbond, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (4) pair oxdna2/xstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (5) pair oxdna2/coaxstk, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none + (6) pair oxdna2/dh, perpetual, copy from (1) + attributes: half, newton off + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 7.652 | 7.834 | 8.016 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -1.4720158 0.009525411 -1.4624904 3.1370518e-06 +1000 ekin = 0.00366431201929595 | erot = 0.00193726360268106 | epot = -14.630505317301 | etot = -14.624903741679 +2000 ekin = 0.0144775076075461 | erot = 0.00770914672939826 | epot = -14.6470903960565 | etot = -14.6249037417196 +3000 ekin = 0.0319122186081537 | erot = 0.017197232864929 | epot = -14.6740131932573 | etot = -14.6249037417842 +4000 ekin = 0.055128304350968 | erot = 0.0302085305548261 | epot = -14.7102405767754 | etot = -14.6249037418696 +5000 ekin = 0.0830285165715777 | erot = 0.0464820547542036 | epot = -14.7544143132963 | etot = -14.6249037419705 +6000 ekin = 0.11433112154675 | erot = 0.0656980211282502 | epot = -14.8049328847556 | etot = -14.6249037420806 +7000 ekin = 0.14765386656188 | erot = 0.0874894888755877 | epot = -14.8600470976311 | etot = -14.6249037421936 +8000 ekin = 0.18160209956019 | erot = 0.111456095727761 | epot = -14.9179619375912 | etot = -14.6249037423032 +9000 ekin = 0.214852894725897 | erot = 0.137179311245239 | epot = -14.9769359483746 | etot = -14.6249037424035 +10000 ekin = 0.246227151956005 | erot = 0.164238435218469 | epot = -15.0353693296649 | etot = -14.6249037424904 +11000 ekin = 0.274743080419017 | erot = 0.192226420003323 | epot = -15.091873242983 | etot = -14.6249037425607 +12000 ekin = 0.299647141765663 | erot = 0.220764512146746 | epot = -15.1453153965252 | etot = -14.6249037426128 +13000 ekin = 0.320421918860927 | erot = 0.249514690530647 | epot = -15.1948403520386 | etot = -14.624903742647 +14000 ekin = 0.336773734884323 | erot = 0.278188933730603 | epot = -15.2398664112794 | etot = -14.6249037426645 +15000 ekin = 0.34860541376287 | erot = 0.306554508009539 | epot = -15.2800636644399 | etot = -14.6249037426675 +16000 ekin = 0.355980829097832 | erot = 0.334434770083873 | epot = -15.3153193418403 | etot = -14.6249037426586 +17000 ekin = 0.359087701059401 | erot = 0.361705441666651 | epot = -15.3456968853665 | etot = -14.6249037426405 +18000 ekin = 0.358203710992248 | erot = 0.388286889516457 | epot = -15.3713943431244 | etot = -14.6249037426157 +19000 ekin = 0.353668912555266 | erot = 0.414133518537258 | epot = -15.3927061736789 | etot = -14.6249037425864 +20000 ekin = 0.345865220775347 | erot = 0.439221805285588 | epot = -15.4099907686155 | etot = -14.6249037425546 +21000 ekin = 0.335201981146553 | erot = 0.463538642606666 | epot = -15.423644366275 | etot = -14.6249037425218 +22000 ekin = 0.322105588835009 | erot = 0.487071492273222 | epot = -15.4340808235974 | etot = -14.6249037424892 +23000 ekin = 0.307010918596293 | erot = 0.509801406229522 | epot = -15.4417160672835 | etot = -14.6249037424577 +24000 ekin = 0.290352786033317 | erot = 0.53169940050183 | epot = -15.4469559289633 | etot = -14.6249037424281 +25000 ekin = 0.272556500902201 | erot = 0.552726088759337 | epot = -15.4501863320625 | etot = -14.624903742401 +26000 ekin = 0.254027484079225 | erot = 0.572834017299149 | epot = -15.451765243755 | etot = -14.6249037423766 +27000 ekin = 0.235140665216512 | erot = 0.591971851501351 | epot = -15.4520162590732 | etot = -14.6249037423553 +28000 ekin = 0.216230835846381 | erot = 0.610089455964456 | epot = -15.4512240341482 | etot = -14.6249037423373 +29000 ekin = 0.197585285158732 | erot = 0.627142960082751 | epot = -15.4496319875638 | etot = -14.6249037423223 +30000 ekin = 0.179439940173485 | erot = 0.643099062793524 | epot = -15.4474427452772 | etot = -14.6249037423102 +31000 ekin = 0.161979935826275 | erot = 0.657938056392414 | epot = -15.4448217345188 | etot = -14.6249037423001 +32000 ekin = 0.145345108983154 | erot = 0.671655297434073 | epot = -15.4419041487088 | etot = -14.6249037422916 +33000 ekin = 0.129640400345301 | erot = 0.684261083518649 | epot = -15.4388052261477 | etot = -14.6249037422838 +34000 ekin = 0.114950474500096 | erot = 0.695779112936577 | epot = -15.4356333297123 | etot = -14.6249037422756 +35000 ekin = 0.101357103460395 | erot = 0.706243888527945 | epot = -15.4325047342545 | etot = -14.6249037422661 +36000 ekin = 0.0889576334571495 | erot = 0.715697403164658 | epot = -15.4295587788764 | etot = -14.6249037422546 +37000 ekin = 0.0778817390290869 | erot = 0.724185638635694 | epot = -15.4269711199052 | etot = -14.6249037422404 +38000 ekin = 0.0683037091548152 | erot = 0.731755309647459 | epot = -15.4249627610255 | etot = -14.6249037422232 +39000 ekin = 0.0604476327394574 | erot = 0.738451228922887 | epot = -15.4238026038658 | etot = -14.6249037422035 +40000 ekin = 0.0545835914676698 | erot = 0.744314557682062 | epot = -15.4238018913317 | etot = -14.624903742182 +41000 ekin = 0.0510142787133431 | erot = 0.749382063190686 | epot = -15.425300084064 | etot = -14.6249037421599 +42000 ekin = 0.0500531571157122 | erot = 0.753686350478873 | epot = -15.4286432497339 | etot = -14.6249037421393 +43000 ekin = 0.0519969858277791 | erot = 0.757256889238925 | epot = -15.4341576171884 | etot = -14.6249037421217 +44000 ekin = 0.0570968352183795 | erot = 0.760121540481331 | epot = -15.4421221178083 | etot = -14.6249037421086 +45000 ekin = 0.0655321553469052 | erot = 0.762308219230389 | epot = -15.4527441166787 | etot = -14.6249037421014 +46000 ekin = 0.077391880036667 | erot = 0.763846321567477 | epot = -15.4661419437046 | etot = -14.6249037421005 +47000 ekin = 0.0926650518886644 | erot = 0.764767599959881 | epot = -15.4823363939543 | etot = -14.6249037421058 +48000 ekin = 0.111241466890937 | erot = 0.765106283689481 | epot = -15.5012514926974 | etot = -14.624903742117 +49000 ekin = 0.132920935183018 | erot = 0.764898395951864 | epot = -15.5227230732682 | etot = -14.6249037421333 +50000 ekin = 0.157428432862217 | erot = 0.764180392178735 | epot = -15.5465125671948 | etot = -14.6249037421538 +51000 ekin = 0.184431879186323 | erot = 0.762987403181098 | epot = -15.572323024545 | etot = -14.6249037421776 +52000 ekin = 0.213559336999553 | erot = 0.761351471408863 | epot = -15.5998145506122 | etot = -14.6249037422038 +53000 ekin = 0.244412677541706 | erot = 0.759300175100794 | epot = -15.6286165948746 | etot = -14.6249037422321 +54000 ekin = 0.276574826726782 | erot = 0.756855909735936 | epot = -15.6583344787253 | etot = -14.6249037422625 +55000 ekin = 0.309607708697251 | erot = 0.754035838659022 | epot = -15.6885472896524 | etot = -14.6249037422961 +56000 ekin = 0.343038597242195 | erot = 0.750852192167276 | epot = -15.7187945317442 | etot = -14.6249037423347 +57000 ekin = 0.376334705011675 | erot = 0.747312289063632 | epot = -15.748550736456 | etot = -14.6249037423806 +58000 ekin = 0.408870193943514 | erot = 0.743417624903406 | epot = -15.7771915612831 | etot = -14.6249037424361 +59000 ekin = 0.439895666476151 | erot = 0.739161690570044 | epot = -15.8039610995489 | etot = -14.6249037425027 +60000 ekin = 0.468524372325882 | erot = 0.734526514748492 | epot = -15.8279546296535 | etot = -14.6249037425791 +61000 ekin = 0.493750804630977 | erot = 0.729479048549992 | epot = -15.8481335958426 | etot = -14.6249037426617 +62000 ekin = 0.514511417905742 | erot = 0.723968952962828 | epot = -15.8633841136118 | etot = -14.6249037427432 +63000 ekin = 0.529785687820863 | erot = 0.717929490923054 | epot = -15.8726189215585 | etot = -14.6249037428146 +64000 ekin = 0.538722043350041 | erot = 0.711282639869802 | epot = -15.8749084260858 | etot = -14.624903742866 +65000 ekin = 0.540763046401972 | erot = 0.703948378732391 | epot = -15.8696151680244 | etot = -14.62490374289 +66000 ekin = 0.535742115227036 | erot = 0.695856780686584 | epot = -15.8565026387959 | etot = -14.6249037428823 +67000 ekin = 0.523930969354304 | erot = 0.68696057843429 | epot = -15.8357952906313 | etot = -14.6249037428428 +68000 ekin = 0.506029704478312 | erot = 0.677245632039928 | epot = -15.8081790792934 | etot = -14.6249037427752 +69000 ekin = 0.483104826200259 | erot = 0.666737270644213 | epot = -15.7747458395309 | etot = -14.6249037426864 +70000 ekin = 0.456490218293525 | erot = 0.655501536742973 | epot = -15.7368954976211 | etot = -14.6249037425846 +71000 ekin = 0.427669918862827 | erot = 0.643641521525979 | epot = -15.696215182867 | etot = -14.6249037424782 +72000 ekin = 0.398160338931837 | erot = 0.631289876690699 | epot = -15.6543539579978 | etot = -14.6249037423753 +73000 ekin = 0.369405258277091 | erot = 0.618599034382457 | epot = -15.6129080349413 | etot = -14.6249037422818 +74000 ekin = 0.342691749042478 | erot = 0.605730669564096 | epot = -15.573326160809 | etot = -14.6249037422024 +75000 ekin = 0.319090526807116 | erot = 0.592845634905565 | epot = -15.5368399038526 | etot = -14.6249037421399 +76000 ekin = 0.299420611427649 | erot = 0.580095163563256 | epot = -15.5044195170865 | etot = -14.6249037420956 +77000 ekin = 0.284235504575202 | erot = 0.567613716752232 | epot = -15.476752963397 | etot = -14.6249037420696 +78000 ekin = 0.273826140866745 | erot = 0.555513536863883 | epot = -15.4542434197916 | etot = -14.624903742061 +79000 ekin = 0.268234635497765 | erot = 0.54388078034531 | epot = -15.437019157912 | etot = -14.6249037420689 +80000 ekin = 0.267272602906572 | erot = 0.532773036269537 | epot = -15.4249493812683 | etot = -14.6249037420922 +81000 ekin = 0.270538934182649 | erot = 0.522218059775401 | epot = -15.417660736088 | etot = -14.62490374213 +82000 ekin = 0.27743457435936 | erot = 0.512213638247992 | epot = -15.414551954789 | etot = -14.6249037421817 +83000 ekin = 0.287175732620383 | erot = 0.502728640569106 | epot = -15.4148081154356 | etot = -14.6249037422461 +84000 ekin = 0.298811175848726 | erot = 0.493705451301405 | epot = -15.4174203694714 | etot = -14.6249037423213 +85000 ekin = 0.311252369949757 | erot = 0.485064122067327 | epot = -15.4212202344208 | etot = -14.6249037424038 +86000 ekin = 0.323325626376074 | erot = 0.476708618160845 | epot = -15.4249379870248 | etot = -14.6249037424879 +87000 ekin = 0.33385179551888 | erot = 0.468535420697723 | epot = -15.4272909587828 | etot = -14.6249037425662 +88000 ekin = 0.341751109758587 | erot = 0.460444399763838 | epot = -15.427099252152 | etot = -14.6249037426296 +89000 ekin = 0.346159825920252 | erot = 0.452351304178841 | epot = -15.4234148727694 | etot = -14.6249037426704 +90000 ekin = 0.346534667470577 | erot = 0.444200535918418 | epot = -15.4156389460721 | etot = -14.6249037426831 +91000 ekin = 0.342715665476236 | erot = 0.435976333753466 | epot = -15.4035957418971 | etot = -14.6249037426674 +92000 ekin = 0.334922715851711 | erot = 0.427710377227768 | epot = -15.3875368357076 | etot = -14.6249037426281 +93000 ekin = 0.323677844434189 | erot = 0.419484336040122 | epot = -15.368065923049 | etot = -14.6249037425747 +94000 ekin = 0.309669782921695 | erot = 0.411426964072737 | epot = -15.3460004895125 | etot = -14.624903742518 +95000 ekin = 0.293600014862055 | erot = 0.403706586473305 | epot = -15.3222103438027 | etot = -14.6249037424673 +96000 ekin = 0.2760582848845 | erot = 0.396520701306389 | epot = -15.297482728618 | etot = -14.6249037424272 +97000 ekin = 0.257464456296026 | erot = 0.390084510983188 | epot = -15.2724527096758 | etot = -14.6249037423966 +98000 ekin = 0.238086767083294 | erot = 0.384619533405776 | epot = -15.24761004286 | etot = -14.6249037423709 +99000 ekin = 0.218116994126189 | erot = 0.380342481668315 | epot = -15.2233632181387 | etot = -14.6249037423442 +100000 ekin = 0.197764845956813 | erot = 0.377453964065525 | epot = -15.2001225523343 | etot = -14.6249037423119 +101000 ekin = 0.177333852671588 | erot = 0.37612662169739 | epot = -15.1783642166417 | etot = -14.6249037422727 +102000 ekin = 0.157255732179676 | erot = 0.376493003927858 | epot = -15.1586524783359 | etot = -14.6249037422283 +103000 ekin = 0.138079925449103 | erot = 0.378634329970109 | epot = -15.1416179976017 | etot = -14.6249037421825 +104000 ekin = 0.120430234291513 | erot = 0.38257179133531 | epot = -15.1279057677667 | etot = -14.6249037421398 +105000 ekin = 0.104946722393699 | erot = 0.388261944551355 | epot = -15.1181124090491 | etot = -14.6249037421041 +106000 ekin = 0.0922291289495077 | erot = 0.395597086392455 | epot = -15.1127299574201 | etot = -14.6249037420781 +107000 ekin = 0.0827918191992449 | erot = 0.404410579138415 | epot = -15.112106140401 | etot = -14.6249037420633 +108000 ekin = 0.0770336430610872 | erot = 0.414486225075909 | epot = -15.116423610197 | etot = -14.62490374206 +109000 ekin = 0.0752213121179505 | erot = 0.425570202879076 | epot = -15.1256952570645 | etot = -14.6249037420675 +110000 ekin = 0.077482636424855 | erot = 0.437383858086389 | epot = -15.1397702365963 | etot = -14.6249037420851 +111000 ekin = 0.0838057148049012 | erot = 0.449635759435866 | epot = -15.1583452163524 | etot = -14.6249037421117 +112000 ekin = 0.094041131771038 | erot = 0.462031808376727 | epot = -15.1809766822944 | etot = -14.6249037421466 +113000 ekin = 0.107905661684216 | erot = 0.47428271886895 | epot = -15.2070921227424 | etot = -14.6249037421893 +114000 ekin = 0.124987416380585 | erot = 0.486108767327206 | epot = -15.2359999259466 | etot = -14.6249037422388 +115000 ekin = 0.144753474421712 | erot = 0.497242253022929 | epot = -15.2668994697393 | etot = -14.6249037422947 +116000 ekin = 0.166561593123338 | erot = 0.507428522970937 | epot = -15.2988938584497 | etot = -14.6249037423555 +117000 ekin = 0.189677527330919 | erot = 0.516426638198595 | epot = -15.3310079079494 | etot = -14.6249037424199 +118000 ekin = 0.213298790897393 | erot = 0.524010758771299 | epot = -15.3622132921543 | etot = -14.6249037424856 +119000 ekin = 0.236584576961686 | erot = 0.529973112381402 | epot = -15.3914614318934 | etot = -14.6249037425503 +120000 ekin = 0.258690301858407 | erot = 0.5341290349257 | epot = -15.4177230793954 | etot = -14.6249037426112 +121000 ekin = 0.278804196533067 | erot = 0.536324108799723 | epot = -15.4400320479983 | etot = -14.6249037426655 +122000 ekin = 0.296182819519644 | erot = 0.536442962870851 | epot = -15.4575295251011 | etot = -14.6249037427106 +123000 ekin = 0.310182446406097 | erot = 0.534418915104283 | epot = -15.4695051042545 | etot = -14.6249037427441 +124000 ekin = 0.320283972930319 | erot = 0.530243389137748 | epot = -15.4754311048325 | etot = -14.6249037427644 +125000 ekin = 0.326110081462518 | erot = 0.523973945236228 | epot = -15.4749877694694 | etot = -14.6249037427707 +126000 ekin = 0.32743470961478 | erot = 0.515739832556742 | epot = -15.468078284934 | etot = -14.6249037427624 +127000 ekin = 0.324186046690464 | erot = 0.505744172152755 | epot = -15.4548339615831 | etot = -14.6249037427398 +128000 ekin = 0.316445106704291 | erot = 0.494262185784872 | epot = -15.4356110351926 | etot = -14.6249037427034 +129000 ekin = 0.304442167762781 | erot = 0.481635256753188 | epot = -15.4109811671702 | etot = -14.6249037426542 +130000 ekin = 0.288552887156539 | erot = 0.468261006625544 | epot = -15.3817176363753 | etot = -14.6249037425933 +131000 ekin = 0.269294696165401 | erot = 0.45457995559872 | epot = -15.3487783942861 | etot = -14.6249037425219 +132000 ekin = 0.247322351785784 | erot = 0.441059661322916 | epot = -15.3132857555505 | etot = -14.6249037424418 +133000 ekin = 0.223419723871666 | erot = 0.428177456066593 | epot = -15.2765009222933 | etot = -14.624903742355 +134000 ekin = 0.19848366631698 | erot = 0.416402982921093 | epot = -15.2397903915024 | etot = -14.6249037422643 +135000 ekin = 0.173495806295277 | erot = 0.406181641002432 | epot = -15.2045811894713 | etot = -14.6249037421736 +136000 ekin = 0.149479658252776 | erot = 0.397919790440761 | epot = -15.1723031907806 | etot = -14.6249037420871 +137000 ekin = 0.127443476996694 | erot = 0.391972186713497 | epot = -15.1443194057198 | etot = -14.6249037420096 +138000 ekin = 0.108312970525399 | erot = 0.38863170083623 | epot = -15.121848413308 | etot = -14.6249037419464 +139000 ekin = 0.0928612988417865 | erot = 0.388121053034643 | epot = -15.1058860937781 | etot = -14.6249037419017 +140000 ekin = 0.0816456573909381 | erot = 0.390586148388578 | epot = -15.0971355476584 | etot = -14.6249037418789 +141000 ekin = 0.074959634987115 | erot = 0.396090706683305 | epot = -15.0959540835502 | etot = -14.6249037418797 +142000 ekin = 0.072808553768854 | erot = 0.404612196534598 | epot = -15.1023244922079 | etot = -14.6249037419044 +143000 ekin = 0.0749117535381453 | erot = 0.416039504837322 | epot = -15.1158550003263 | etot = -14.6249037419509 +144000 ekin = 0.0807320498018154 | erot = 0.430173136684429 | epot = -15.1358089285018 | etot = -14.6249037420155 +145000 ekin = 0.0895290255830711 | erot = 0.44672889393778 | epot = -15.1611616616143 | etot = -14.6249037420935 +146000 ekin = 0.100429851262872 | erot = 0.46534582966922 | epot = -15.1906794231108 | etot = -14.6249037421787 +147000 ekin = 0.112509264558272 | erot = 0.485598823527704 | epot = -15.2230118303508 | etot = -14.6249037422648 +148000 ekin = 0.124869425792311 | erot = 0.507015469189125 | epot = -15.2567886373275 | etot = -14.6249037423461 +149000 ekin = 0.136710750658201 | erot = 0.529096273050756 | epot = -15.2907107661264 | etot = -14.6249037424174 +150000 ekin = 0.147386480805994 | erot = 0.551336607351909 | epot = -15.3236268306334 | etot = -14.6249037424755 +151000 ekin = 0.156436378415923 | erot = 0.573248570644847 | epot = -15.3545886915789 | etot = -14.6249037425181 +152000 ekin = 0.163597998371616 | erot = 0.594380933602504 | epot = -15.3828826745191 | etot = -14.624903742545 +153000 ekin = 0.168796920199645 | erot = 0.614335653334077 | epot = -15.4080363160909 | etot = -14.6249037425571 +154000 ekin = 0.172119667637843 | erot = 0.632779929091333 | epot = -15.4298033392859 | etot = -14.6249037425567 +155000 ekin = 0.173774602206439 | erot = 0.649453329864798 | epot = -15.4481316746178 | etot = -14.6249037425466 +156000 ekin = 0.174046854480218 | erot = 0.664170048550206 | epot = -15.4631206455604 | etot = -14.62490374253 +157000 ekin = 0.17325345101635 | erot = 0.67681676270221 | epot = -15.4749739562283 | etot = -14.6249037425097 +158000 ekin = 0.171704281293994 | erot = 0.687346881267705 | epot = -15.48395490505 | etot = -14.6249037424883 +159000 ekin = 0.169673443700116 | erot = 0.695772131172833 | epot = -15.4903493173403 | etot = -14.6249037424673 +160000 ekin = 0.167383826014799 | erot = 0.702152502586226 | epot = -15.4944400710487 | etot = -14.6249037424476 +161000 ekin = 0.165005624031947 | erot = 0.706585545944227 | epot = -15.4964949124054 | etot = -14.6249037424292 +162000 ekin = 0.162667154471987 | erot = 0.7091959147906 | epot = -15.4967668116741 | etot = -14.6249037424115 +163000 ekin = 0.160474189581708 | erot = 0.710125892129571 | epot = -15.4955038241048 | etot = -14.6249037423935 +164000 ekin = 0.158532578972808 | erot = 0.709527441008673 | epot = -15.4929637623557 | etot = -14.6249037423742 +165000 ekin = 0.156968465370873 | erot = 0.707556101120943 | epot = -15.4894283088449 | etot = -14.624903742353 +166000 ekin = 0.155941053191322 | erot = 0.704366832057858 | epot = -15.4852116275794 | etot = -14.6249037423302 +167000 ekin = 0.15564449680974 | erot = 0.700111698658167 | epot = -15.4806599377741 | etot = -14.6249037423062 +168000 ekin = 0.156297672988367 | erot = 0.694939119112688 | epot = -15.4761405343834 | etot = -14.6249037422823 +169000 ekin = 0.158122923325633 | erot = 0.688994262093866 | epot = -15.4720209276801 | etot = -14.6249037422606 +170000 ekin = 0.161316852937839 | erot = 0.682420091513715 | epot = -15.4686406866943 | etot = -14.6249037422428 +171000 ekin = 0.166017619146964 | erot = 0.675358520304694 | epot = -15.4662798816826 | etot = -14.6249037422309 +172000 ekin = 0.172273671159624 | erot = 0.667951149520755 | epot = -15.465128562907 | etot = -14.6249037422266 +173000 ekin = 0.180018623556126 | erot = 0.660339136127817 | epot = -15.465261501915 | etot = -14.624903742231 +174000 ekin = 0.189056055744959 | erot = 0.652661851831919 | epot = -15.4666216498214 | etot = -14.6249037422446 +175000 ekin = 0.199056860650102 | erot = 0.645054167286212 | epot = -15.4690147702031 | etot = -14.6249037422668 +176000 ekin = 0.209570701317496 | erot = 0.637642422787083 | epot = -15.4721168664013 | etot = -14.6249037422968 +177000 ekin = 0.220052442974529 | erot = 0.630539423737744 | epot = -15.4754956090444 | etot = -14.6249037423321 +178000 ekin = 0.229904071991068 | erot = 0.623839102439468 | epot = -15.4786469168001 | etot = -14.6249037423696 +179000 ekin = 0.238532114427838 | erot = 0.617611757778078 | epot = -15.4810476146109 | etot = -14.624903742405 +180000 ekin = 0.245419064060145 | erot = 0.611900922402911 | epot = -15.4822237288958 | etot = -14.6249037424328 +181000 ekin = 0.250203926055637 | erot = 0.606722796615544 | epot = -15.4818304651187 | etot = -14.6249037424476 +182000 ekin = 0.252761402919458 | erot = 0.602068750132192 | epot = -15.4797338954962 | etot = -14.6249037424445 +183000 ekin = 0.253262634973987 | erot = 0.597910660168958 | epot = -15.4760770375644 | etot = -14.6249037424214 +184000 ekin = 0.252195762131854 | erot = 0.594208023727366 | epot = -15.4713075282391 | etot = -14.6249037423799 +185000 ekin = 0.250326113306337 | erot = 0.590915179672999 | epot = -15.4661450353057 | etot = -14.6249037423263 +186000 ekin = 0.248586758541696 | erot = 0.587986907734991 | epot = -15.4614774085483 | etot = -14.6249037422716 +187000 ekin = 0.247909630265907 | erot = 0.585381224304124 | epot = -15.4581945967987 | etot = -14.6249037422287 +188000 ekin = 0.249029052394555 | erot = 0.583059148734203 | epot = -15.4569919433383 | etot = -14.6249037422095 +189000 ekin = 0.25230380318116 | erot = 0.580982165410166 | epot = -15.4581897108133 | etot = -14.624903742222 +190000 ekin = 0.257603763515512 | erot = 0.579108718145525 | epot = -15.4616162239286 | etot = -14.6249037422675 +191000 ekin = 0.264292655598072 | erot = 0.577391223759195 | epot = -15.4665876216979 | etot = -14.6249037423406 +192000 ekin = 0.271315385056371 | erot = 0.575774831089445 | epot = -15.4719939585754 | etot = -14.6249037424296 +193000 ekin = 0.277374539132726 | erot = 0.574198584868558 | epot = -15.4764768665205 | etot = -14.6249037425192 +194000 ekin = 0.281161076019698 | erot = 0.572598913484966 | epot = -15.4786637320983 | etot = -14.6249037425936 +195000 ekin = 0.28159263734721 | erot = 0.570914645865857 | epot = -15.4774110258526 | etot = -14.6249037426396 +196000 ekin = 0.278011867235767 | erot = 0.569092314484949 | epot = -15.4720079243697 | etot = -14.624903742649 +197000 ekin = 0.270307527593016 | erot = 0.567090473640134 | epot = -15.4623017438535 | etot = -14.6249037426204 +198000 ekin = 0.258940359976181 | erot = 0.564882125458909 | epot = -15.4487262279932 | etot = -14.6249037425581 +199000 ekin = 0.244877476699608 | erot = 0.562454912721969 | epot = -15.432236131893 | etot = -14.6249037424714 +200000 ekin = 0.229456931019031 | erot = 0.559809284042109 | epot = -15.4141699574328 | etot = -14.6249037423717 +201000 ekin = 0.214214012279214 | erot = 0.556955381706857 | epot = -15.396073136257 | etot = -14.6249037422709 +202000 ekin = 0.200701376135343 | erot = 0.553909032488835 | epot = -15.3795141508038 | etot = -14.6249037421796 +203000 ekin = 0.190329688711031 | erot = 0.550687503827458 | epot = -15.3659209346438 | etot = -14.6249037421053 +204000 ekin = 0.184246973275431 | erot = 0.547306655839924 | epot = -15.3564573711681 | etot = -14.6249037420528 +205000 ekin = 0.183262973705765 | erot = 0.543779043729182 | epot = -15.3519457594592 | etot = -14.6249037420242 +206000 ekin = 0.187816949073314 | erot = 0.5401134327365 | epot = -15.3528341238289 | etot = -14.6249037420191 +207000 ekin = 0.197980929490155 | erot = 0.536315658388532 | epot = -15.3592003299141 | etot = -14.6249037420354 +208000 ekin = 0.213487612676859 | erot = 0.532390498207104 | epot = -15.3707818529543 | etot = -14.6249037420704 +209000 ekin = 0.23377236271188 | erot = 0.528344018724915 | epot = -15.3870201235577 | etot = -14.6249037421209 +210000 ekin = 0.258021408691598 | erot = 0.524185756556645 | epot = -15.4071109074321 | etot = -14.6249037421838 +211000 ekin = 0.285222208429149 | erot = 0.519930104708152 | epot = -15.4300560553932 | etot = -14.6249037422559 +212000 ekin = 0.314215813604078 | erot = 0.515596398128299 | epot = -15.454715954066 | etot = -14.6249037423336 +213000 ekin = 0.343753634042999 | erot = 0.511207450608694 | epot = -15.4798648270648 | etot = -14.6249037424131 +214000 ekin = 0.372561594269383 | erot = 0.506786560075164 | epot = -15.5042518968341 | etot = -14.6249037424896 +215000 ekin = 0.399412456461965 | erot = 0.502353347158559 | epot = -15.5266695461789 | etot = -14.6249037425584 +216000 ekin = 0.423202666202795 | erot = 0.497919155943979 | epot = -15.5460255647614 | etot = -14.6249037426146 +217000 ekin = 0.443025226539309 | erot = 0.49348301367888 | epot = -15.561411982873 | etot = -14.6249037426548 +218000 ekin = 0.458227302378268 | erot = 0.48902929485633 | epot = -15.5721603399116 | etot = -14.624903742677 +219000 ekin = 0.468443019183614 | erot = 0.484528125251351 | epot = -15.5778748871154 | etot = -14.6249037426804 +220000 ekin = 0.473598483116428 | erot = 0.479939108990727 | epot = -15.5784413347736 | etot = -14.6249037426664 +221000 ekin = 0.473894168318623 | erot = 0.475218183432471 | epot = -15.5740160943877 | etot = -14.6249037426366 +222000 ekin = 0.469774014049581 | erot = 0.470326483973439 | epot = -15.5650042406161 | etot = -14.6249037425931 +223000 ekin = 0.461887320397625 | erot = 0.465239349169327 | epot = -15.5520304121052 | etot = -14.6249037425383 +224000 ekin = 0.451041336422898 | erot = 0.459953336121568 | epot = -15.5358984150205 | etot = -14.6249037424761 +225000 ekin = 0.438137198423164 | erot = 0.454489515561359 | epot = -15.5175304563962 | etot = -14.6249037424117 +226000 ekin = 0.424086332826599 | erot = 0.448892294163476 | epot = -15.4978823693417 | etot = -14.6249037423516 +227000 ekin = 0.409717105195494 | erot = 0.443224250669919 | epot = -15.4778450981669 | etot = -14.6249037423015 +228000 ekin = 0.395692916861841 | erot = 0.437558473222699 | epot = -15.4581551323495 | etot = -14.624903742265 +229000 ekin = 0.382463318564939 | erot = 0.431970318931165 | epot = -15.4393373797388 | etot = -14.6249037422427 +230000 ekin = 0.37025811673091 | erot = 0.426530223272703 | epot = -15.4216920822363 | etot = -14.6249037422326 +231000 ekin = 0.359118625017792 | erot = 0.42129844029256 | epot = -15.4053208075418 | etot = -14.6249037422314 +232000 ekin = 0.348949729121723 | erot = 0.416321816462675 | epot = -15.3901752878201 | etot = -14.6249037422357 +233000 ekin = 0.339575284188518 | erot = 0.411632247273729 | epot = -15.3761112737048 | etot = -14.6249037422426 +234000 ekin = 0.330784909163637 | erot = 0.407246384303507 | epot = -15.3629350357173 | etot = -14.6249037422502 +235000 ekin = 0.322367248495492 | erot = 0.403166248673538 | epot = -15.3504372394263 | etot = -14.6249037422572 +236000 ekin = 0.314129851889848 | erot = 0.399380677843492 | epot = -15.3384142719969 | etot = -14.6249037422636 +237000 ekin = 0.305908300165184 | erot = 0.395867600047875 | epot = -15.3266796424821 | etot = -14.624903742269 +238000 ekin = 0.297568064658136 | erot = 0.392597157204584 | epot = -15.3150689641364 | etot = -14.6249037422737 +239000 ekin = 0.289002756415172 | erot = 0.389535643317114 | epot = -15.3034421420096 | etot = -14.6249037422774 +240000 ekin = 0.280132201614914 | erot = 0.386650129641556 | epot = -15.2916860735363 | etot = -14.6249037422798 +241000 ekin = 0.270903172980511 | erot = 0.383913574227165 | epot = -15.2797204894881 | etot = -14.6249037422804 +242000 ekin = 0.261294311102232 | erot = 0.381310019034049 | epot = -15.2675080724143 | etot = -14.6249037422781 +243000 ekin = 0.251325265434219 | erot = 0.378839435319532 | epot = -15.2550684430252 | etot = -14.6249037422715 +244000 ekin = 0.241068460184283 | erot = 0.376521662813082 | epot = -15.2424938652572 | etot = -14.6249037422598 +245000 ekin = 0.230660579660644 | erot = 0.374398842117291 | epot = -15.2299631640205 | etot = -14.6249037422425 +246000 ekin = 0.220310176855083 | erot = 0.372535772164452 | epot = -15.217749691239 | etot = -14.6249037422195 +247000 ekin = 0.210297920408214 | erot = 0.371017759432552 | epot = -15.2062194220322 | etot = -14.6249037421914 +248000 ekin = 0.200966973970082 | erot = 0.36994577990608 | epot = -15.1958164960362 | etot = -14.6249037421601 +249000 ekin = 0.192702752056133 | erot = 0.369429135338683 | epot = -15.1870356295227 | etot = -14.6249037421279 +250000 ekin = 0.185903524092239 | erot = 0.369576201101353 | epot = -15.1803834672915 | etot = -14.6249037420979 +251000 ekin = 0.180945546219151 | erot = 0.370484246994623 | epot = -15.1763335352865 | etot = -14.6249037420727 +252000 ekin = 0.178147956309189 | erot = 0.372229589272153 | epot = -15.1752812876364 | etot = -14.624903742055 +253000 ekin = 0.177743031464987 | erot = 0.374859230992971 | epot = -15.1775060045044 | etot = -14.6249037420464 +254000 ekin = 0.179856300054645 | erot = 0.378385037101156 | epot = -15.1831450792033 | etot = -14.6249037420475 +255000 ekin = 0.184498455786156 | erot = 0.382781080046288 | epot = -15.1921832778908 | etot = -14.6249037420584 +256000 ekin = 0.191568141872831 | erot = 0.387983970946124 | epot = -15.2044558548971 | etot = -14.6249037420782 +257000 ekin = 0.20086208487434 | erot = 0.39389562099376 | epot = -15.2196614479739 | etot = -14.6249037421058 +258000 ekin = 0.212087875566807 | erot = 0.400387498987271 | epot = -15.2373791166947 | etot = -14.6249037421406 +259000 ekin = 0.224875306192123 | erot = 0.407305396776656 | epot = -15.2570844451507 | etot = -14.6249037421819 +260000 ekin = 0.238784314763303 | erot = 0.414473950040634 | epot = -15.2781620070332 | etot = -14.6249037422292 +261000 ekin = 0.253310397642086 | erot = 0.421700596682803 | epot = -15.2999147366071 | etot = -14.6249037422822 +262000 ekin = 0.26789075041242 | erot = 0.428779149458854 | epot = -15.3215736422117 | etot = -14.6249037423404 +263000 ekin = 0.281915541778016 | erot = 0.435493571930236 | epot = -15.3423128561104 | etot = -14.6249037424021 +264000 ekin = 0.294748319449364 | erot = 0.441622773940569 | epot = -15.3612748358549 | etot = -14.624903742465 +265000 ekin = 0.305757851305535 | erot = 0.446947232466421 | epot = -15.3776088262975 | etot = -14.6249037425255 +266000 ekin = 0.314361275702592 | erot = 0.451257984268131 | epot = -15.3905230025502 | etot = -14.6249037425794 +267000 ekin = 0.320075758814341 | erot = 0.454368036195608 | epot = -15.399347537632 | etot = -14.624903742622 +268000 ekin = 0.322573111286139 | erot = 0.456125517717021 | epot = -15.4036023716517 | etot = -14.6249037426486 +269000 ekin = 0.321728949457285 | erot = 0.456427019950081 | epot = -15.4030597120627 | etot = -14.6249037426554 +270000 ekin = 0.317655198203759 | erot = 0.455228696070215 | epot = -15.397787636915 | etot = -14.624903742641 +271000 ekin = 0.310703151367757 | erot = 0.452552178356157 | epot = -15.3881590723317 | etot = -14.6249037426077 +272000 ekin = 0.3014262335366 | erot = 0.448482664562447 | epot = -15.37481264066 | etot = -14.624903742561 +273000 ekin = 0.290499502093233 | erot = 0.443158007811504 | epot = -15.3585612524143 | etot = -14.6249037425096 +274000 ekin = 0.278606962225926 | erot = 0.436750209658098 | epot = -15.3402609143472 | etot = -14.6249037424632 +275000 ekin = 0.266323480340475 | erot = 0.429443553159133 | epot = -15.320670775929 | etot = -14.6249037424294 +276000 ekin = 0.254026977157675 | erot = 0.421415402005373 | epot = -15.3003461215741 | etot = -14.6249037424111 +277000 ekin = 0.241871064453077 | erot = 0.412825312322701 | epot = -15.2796001191813 | etot = -14.6249037424055 +278000 ekin = 0.229828041579266 | erot = 0.403815416630584 | epot = -15.2585472006154 | etot = -14.6249037424055 +279000 ekin = 0.217786141145793 | erot = 0.394521119097645 | epot = -15.2372110026455 | etot = -14.6249037424021 +280000 ekin = 0.205666064593437 | erot = 0.385087703032635 | epot = -15.2156575100138 | etot = -14.6249037423877 +281000 ekin = 0.193518604274061 | erot = 0.375686870763365 | epot = -15.1941092173957 | etot = -14.6249037423582 +282000 ekin = 0.18157672074763 | erot = 0.366527860022155 | epot = -15.1730083230837 | etot = -14.624903742314 +283000 ekin = 0.170254050626075 | erot = 0.357859944224688 | epot = -15.1530177371095 | etot = -14.6249037422587 +284000 ekin = 0.160098631070491 | erot = 0.349965713706295 | epot = -15.1349680869751 | etot = -14.6249037421983 +285000 ekin = 0.151720356670846 | erot = 0.34314662552044 | epot = -15.1197707243306 | etot = -14.6249037421394 +286000 ekin = 0.145712559183964 | erot = 0.337703485421193 | epot = -15.1083197866929 | etot = -14.6249037420878 +287000 ekin = 0.142584250545026 | erot = 0.333914836093095 | epot = -15.1014028286861 | etot = -14.624903742048 +288000 ekin = 0.1427129413407 | erot = 0.33201595204283 | epot = -15.0996326354059 | etot = -14.6249037420224 +289000 ekin = 0.146320998448507 | erot = 0.332180585090171 | epot = -15.1034053255506 | etot = -14.6249037420119 +290000 ekin = 0.153472816921105 | erot = 0.334506983379138 | epot = -15.1128835423165 | etot = -14.6249037420163 +291000 ekin = 0.164086465662505 | erot = 0.339009144348392 | epot = -15.1279993520451 | etot = -14.6249037420342 +292000 ekin = 0.177952173600193 | erot = 0.345613807734964 | epot = -15.1484697233995 | etot = -14.6249037420643 +293000 ekin = 0.194750859968512 | erot = 0.354163344443286 | epot = -15.1738179465169 | etot = -14.6249037421051 +294000 ekin = 0.214068309158811 | erot = 0.364424408222176 | epot = -15.2033964595362 | etot = -14.6249037421552 +295000 ekin = 0.235403710402673 | erot = 0.376101928511166 | epot = -15.2364093811272 | etot = -14.6249037422133 +296000 ekin = 0.258174229752594 | erot = 0.388857685536638 | epot = -15.2719356575669 | etot = -14.6249037422777 +297000 ekin = 0.28171936013486 | erot = 0.402332315571688 | epot = -15.308955418053 | etot = -14.6249037423465 +298000 ekin = 0.30530968452295 | erot = 0.416169191335505 | epot = -15.3463826182751 | etot = -14.6249037424166 +299000 ekin = 0.328164426016042 | erot = 0.430038291827055 | epot = -15.3831064603285 | etot = -14.6249037424854 +300000 ekin = 0.349480947254597 | erot = 0.443657997414049 | epot = -15.4180426872175 | etot = -14.6249037425489 +301000 ekin = 0.368477349758915 | erot = 0.456812763608253 | epot = -15.4501938559697 | etot = -14.6249037426025 +302000 ekin = 0.384446573101029 | erot = 0.469364841860584 | epot = -15.478715157604 | etot = -14.6249037426423 +303000 ekin = 0.396817065634643 | erot = 0.481258609604428 | epot = -15.5029794179037 | etot = -14.6249037426647 +304000 ekin = 0.405211709647263 | erot = 0.492516637287232 | epot = -15.5226320896016 | etot = -14.6249037426671 +305000 ekin = 0.409494186866275 | erot = 0.503227368869637 | epot = -15.5376252983854 | etot = -14.6249037426495 +306000 ekin = 0.409791521883174 | erot = 0.513525227982492 | epot = -15.5482204924795 | etot = -14.6249037426138 +307000 ekin = 0.406484029568133 | erot = 0.523565033268022 | epot = -15.554952805401 | etot = -14.6249037425649 +308000 ekin = 0.400159443094258 | erot = 0.533493670193094 | epot = -15.5585568557967 | etot = -14.6249037425093 +309000 ekin = 0.391535685674106 | erot = 0.543422788904079 | epot = -15.5598622170332 | etot = -14.624903742455 +310000 ekin = 0.381364662750139 | erot = 0.553406603763137 | epot = -15.5596750089224 | etot = -14.6249037424091 +311000 ekin = 0.370335174701307 | erot = 0.563428434508751 | epot = -15.5586673515872 | etot = -14.6249037423771 +312000 ekin = 0.358994462074446 | erot = 0.573398378860501 | epot = -15.5572965832962 | etot = -14.6249037423613 +313000 ekin = 0.347704062022306 | erot = 0.583162598674582 | epot = -15.5557704030575 | etot = -14.6249037423606 +314000 ekin = 0.336637402906986 | erot = 0.592522528333631 | epot = -15.5540636736117 | etot = -14.624903742371 +315000 ekin = 0.325816357219225 | erot = 0.601260411440956 | epot = -15.5519805110472 | etot = -14.624903742387 +316000 ekin = 0.315175012816655 | erot = 0.609166451967456 | epot = -15.5492452071862 | etot = -14.6249037424021 +317000 ekin = 0.304633856553691 | erot = 0.616062831071924 | epot = -15.5456004300362 | etot = -14.6249037424106 +318000 ekin = 0.294167456686513 | erot = 0.62182086663663 | epot = -15.5408920657322 | etot = -14.624903742409 +319000 ekin = 0.283852816310304 | erot = 0.626369338623922 | epot = -15.5351258973303 | etot = -14.624903742396 +320000 ekin = 0.273891844373217 | erot = 0.629693948583815 | epot = -15.5284895353292 | etot = -14.6249037423721 +321000 ekin = 0.264607615830326 | erot = 0.631829520444979 | epot = -15.5213408786153 | etot = -14.62490374234 +322000 ekin = 0.256418665980307 | erot = 0.632847556381831 | epot = -15.5141699646654 | etot = -14.6249037423032 +323000 ekin = 0.249797892887523 | erot = 0.632842055921361 | epot = -15.5075436910745 | etot = -14.6249037422657 +324000 ekin = 0.245223011939351 | erot = 0.631916211662891 | epot = -15.5020429658331 | etot = -14.6249037422309 +325000 ekin = 0.243124676660684 | erot = 0.630171930979688 | epot = -15.4982003498434 | etot = -14.624903742203 +326000 ekin = 0.243837159968099 | erot = 0.627703310196172 | epot = -15.4964442123488 | etot = -14.6249037421845 +327000 ekin = 0.247555458534595 | erot = 0.624594349329669 | epot = -15.4970535500421 | etot = -14.6249037421778 +328000 ekin = 0.254302069317299 | erot = 0.620920422826771 | epot = -15.5001262343279 | etot = -14.6249037421838 +329000 ekin = 0.263906382978619 | erot = 0.616752378549859 | epot = -15.5055625037313 | etot = -14.6249037422028 +330000 ekin = 0.275999298196813 | erot = 0.612161709808654 | epot = -15.5130647502395 | etot = -14.624903742234 +331000 ekin = 0.290024872454789 | erot = 0.607225138478484 | epot = -15.5221537532086 | etot = -14.6249037422753 +332000 ekin = 0.305269328205604 | erot = 0.602027230533244 | epot = -15.5322003010627 | etot = -14.6249037423238 +333000 ekin = 0.320905611375339 | erot = 0.596660303338559 | epot = -15.5424696570899 | etot = -14.624903742376 +334000 ekin = 0.33604943896321 | erot = 0.591221710457376 | epot = -15.5521748918485 | etot = -14.6249037424279 +335000 ekin = 0.349821102707738 | erot = 0.585809355783106 | epot = -15.5605342009668 | etot = -14.624903742476 +336000 ekin = 0.361406827299164 | erot = 0.580516763971287 | epot = -15.5668273337868 | etot = -14.6249037425163 +337000 ekin = 0.370114335989308 | erot = 0.575429096256479 | epot = -15.5704471747923 | etot = -14.6249037425465 +338000 ekin = 0.375418963131897 | erot = 0.570621177508977 | epot = -15.5709438832049 | etot = -14.624903742564 +339000 ekin = 0.37699830668418 | erot = 0.566157982091382 | epot = -15.568060031343 | etot = -14.6249037425674 +340000 ekin = 0.374754278532065 | erot = 0.562097189039008 | epot = -15.5617552101272 | etot = -14.6249037425561 +341000 ekin = 0.368821588409643 | erot = 0.558493134368575 | epot = -15.5522184653083 | etot = -14.62490374253 +342000 ekin = 0.359561251230613 | erot = 0.555400700218343 | epot = -15.5398656939398 | etot = -14.6249037424909 +343000 ekin = 0.34753785325451 | erot = 0.55287778591816 | epot = -15.5253193816136 | etot = -14.6249037424409 +344000 ekin = 0.33348037496383 | erot = 0.55098526840084 | epot = -15.5093693857485 | etot = -14.6249037423838 +345000 ekin = 0.318228359784329 | erot = 0.549783918348214 | epot = -15.4929160204567 | etot = -14.6249037423241 +346000 ekin = 0.302667555547452 | erot = 0.54932843011035 | epot = -15.4768997279244 | etot = -14.6249037422666 +347000 ekin = 0.287661057443402 | erot = 0.549659363310377 | epot = -15.4622241629697 | etot = -14.6249037422159 +348000 ekin = 0.273982878354199 | erot = 0.550794243902694 | epot = -15.4496808644332 | etot = -14.6249037421763 +349000 ekin = 0.262260631617831 | erot = 0.552719272009444 | epot = -15.4398836457781 | etot = -14.6249037421509 +350000 ekin = 0.252932884528162 | erot = 0.555383042233064 | epot = -15.4332196689026 | etot = -14.6249037421414 +351000 ekin = 0.246225113234554 | erot = 0.558693418765032 | epot = -15.4298222741477 | etot = -14.6249037421482 +352000 ekin = 0.242146418558272 | erot = 0.56251834442516 | epot = -15.4295685051533 | etot = -14.6249037421699 +353000 ekin = 0.240507191582667 | erot = 0.566690733134521 | epot = -15.4321016669209 | etot = -14.6249037422037 +354000 ekin = 0.240955911174045 | erot = 0.571016874086999 | epot = -15.436876527507 | etot = -14.6249037422459 +355000 ekin = 0.243030568944153 | erot = 0.575286990707781 | epot = -15.4432213019441 | etot = -14.6249037422922 +356000 ekin = 0.246218336341581 | erot = 0.579286102670368 | epot = -15.4504081813502 | etot = -14.6249037423382 +357000 ekin = 0.250015504867143 | erot = 0.582803084083675 | epot = -15.4577223313313 | etot = -14.6249037423804 +358000 ekin = 0.253980003728345 | erot = 0.585636256510411 | epot = -15.4645200026548 | etot = -14.6249037424161 +359000 ekin = 0.257771924238285 | erot = 0.587595069854159 | epot = -15.470270736536 | etot = -14.6249037424435 +360000 ekin = 0.261178006692362 | erot = 0.588498175296126 | epot = -15.4745799244509 | etot = -14.6249037424624 +361000 ekin = 0.264121303803865 | erot = 0.588169931158578 | epot = -15.4771949774352 | etot = -14.6249037424728 +362000 ekin = 0.266656268947586 | erot = 0.586437607933159 | epot = -15.4779976193564 | etot = -14.6249037424757 +363000 ekin = 0.268947338173594 | erot = 0.583131261385069 | epot = -15.4769823420319 | etot = -14.6249037424733 +364000 ekin = 0.271226723299151 | erot = 0.578087502910549 | epot = -15.4742179686787 | etot = -14.624903742469 +365000 ekin = 0.273728224388467 | erot = 0.571157191000871 | epot = -15.4697891578569 | etot = -14.6249037424676 +366000 ekin = 0.276601570519792 | erot = 0.562216266683795 | epot = -15.4637215796778 | etot = -14.6249037424742 +367000 ekin = 0.279824898676098 | erot = 0.551178529879434 | epot = -15.4559071710478 | etot = -14.6249037424923 +368000 ekin = 0.283144751011445 | erot = 0.538009090150866 | epot = -15.4460575836835 | etot = -14.6249037425212 +369000 ekin = 0.286073979195581 | erot = 0.522737270878923 | epot = -15.4337149926306 | etot = -14.6249037425561 +370000 ekin = 0.287962637923446 | erot = 0.505467651700438 | epot = -15.4183340322116 | etot = -14.6249037425877 +371000 ekin = 0.288129562577258 | erot = 0.486387667907668 | epot = -15.3994209730903 | etot = -14.6249037426054 +372000 ekin = 0.286016270828658 | erot = 0.46576999808234 | epot = -15.3766900115119 | etot = -14.6249037426009 +373000 ekin = 0.28131449291777 | erot = 0.44396824694377 | epot = -15.3501864824323 | etot = -14.6249037425708 +374000 ekin = 0.274029637541844 | erot = 0.421405384814399 | epot = -15.3203387648735 | etot = -14.6249037425173 +375000 ekin = 0.264468317324484 | erot = 0.398555847613824 | epot = -15.2879279073849 | etot = -14.6249037424466 +376000 ekin = 0.253165169268526 | erot = 0.375923572597148 | epot = -15.2539924842331 | etot = -14.6249037423675 +377000 ekin = 0.240780733675043 | erot = 0.354018931407531 | epot = -15.2197034073705 | etot = -14.6249037422879 +378000 ekin = 0.228003530693319 | erot = 0.333337224178132 | epot = -15.1862444970855 | etot = -14.624903742214 +379000 ekin = 0.215478669427759 | erot = 0.314340303318484 | epot = -15.1547227148953 | etot = -14.624903742149 +380000 ekin = 0.203769466320592 | erot = 0.297441561968215 | epot = -15.1261147703835 | etot = -14.6249037420947 +381000 ekin = 0.193344913038784 | erot = 0.28299357961111 | epot = -15.1012422347014 | etot = -14.6249037420515 +382000 ekin = 0.184579097116762 | erot = 0.271277560103732 | epot = -15.0807603992407 | etot = -14.6249037420202 +383000 ekin = 0.177749902922565 | erot = 0.262494318474771 | epot = -15.0651479633987 | etot = -14.6249037420014 +384000 ekin = 0.173031383434342 | erot = 0.256757595375907 | epot = -15.0546927208061 | etot = -14.6249037419958 +385000 ekin = 0.170483112154611 | erot = 0.254091341095815 | epot = -15.049478195254 | etot = -14.6249037420036 +386000 ekin = 0.170046361592112 | erot = 0.254432809989126 | epot = -15.0493829136047 | etot = -14.6249037420235 +387000 ekin = 0.171558026226825 | erot = 0.257642587604582 | epot = -15.0541043558832 | etot = -14.6249037420518 +388000 ekin = 0.174787865438713 | erot = 0.263521131369935 | epot = -15.0632127388923 | etot = -14.6249037420836 +389000 ekin = 0.179494526901415 | erot = 0.271829477565432 | epot = -15.0762277465806 | etot = -14.6249037421138 +390000 ekin = 0.185484901052056 | erot = 0.282310127810448 | epot = -15.0926987710007 | etot = -14.6249037421382 +391000 ekin = 0.192654775275645 | erot = 0.294703495235847 | epot = -15.1122620126676 | etot = -14.6249037421561 +392000 ekin = 0.200990711955422 | erot = 0.308756153372483 | epot = -15.1346506074986 | etot = -14.6249037421707 +393000 ekin = 0.210524629688135 | erot = 0.324219483680835 | epot = -15.1596478555569 | etot = -14.624903742188 +394000 ekin = 0.221250398117909 | erot = 0.340840530849171 | epot = -15.1869946711819 | etot = -14.6249037422148 +395000 ekin = 0.233028912153377 | erot = 0.358349828150776 | epot = -15.2162824825608 | etot = -14.6249037422566 +396000 ekin = 0.24551683484774 | erot = 0.376452447323546 | epot = -15.246873024486 | etot = -14.6249037423147 +397000 ekin = 0.258149646288765 | erot = 0.394827815017102 | epot = -15.277881203691 | etot = -14.6249037423851 +398000 ekin = 0.270192540269911 | erot = 0.413141033371924 | epot = -15.3082373161009 | etot = -14.624903742459 +399000 ekin = 0.280849396853359 | erot = 0.431064534842246 | epot = -15.3368176742213 | etot = -14.6249037425257 +400000 ekin = 0.289399657315015 | erot = 0.448305349544995 | epot = -15.3626087494354 | etot = -14.6249037425754 +401000 ekin = 0.295323233787434 | erot = 0.464631356381723 | epot = -15.3848583327708 | etot = -14.6249037426017 +402000 ekin = 0.298377750400983 | erot = 0.479890206670516 | epot = -15.403171699675 | etot = -14.6249037426035 +403000 ekin = 0.298608046776455 | erot = 0.49401684483596 | epot = -15.4175286341975 | etot = -14.6249037425851 +404000 ekin = 0.296288720275777 | erot = 0.507028747324647 | epot = -15.4282212101546 | etot = -14.6249037425541 +405000 ekin = 0.291819450890444 | erot = 0.519011022290083 | epot = -15.4357342157004 | etot = -14.6249037425198 +406000 ekin = 0.285604695316647 | erot = 0.530095491696055 | epot = -15.4406039295028 | etot = -14.6249037424901 +407000 ekin = 0.2779517950128 | erot = 0.540438449781317 | epot = -15.4432939872644 | etot = -14.6249037424703 +408000 ekin = 0.269015012492784 | erot = 0.550201084797022 | epot = -15.4441198397505 | etot = -14.6249037424607 +409000 ekin = 0.258799683407146 | erot = 0.559535019811769 | epot = -15.4432384456767 | etot = -14.6249037424578 +410000 ekin = 0.247223943172528 | erot = 0.568573648692213 | epot = -15.4407013343199 | etot = -14.6249037424552 +411000 ekin = 0.234219542826923 | erot = 0.577428429926601 | epot = -15.4365517151993 | etot = -14.6249037424458 +412000 ekin = 0.219842320368698 | erot = 0.586188386128906 | epot = -15.4309344489214 | etot = -14.6249037424238 +413000 ekin = 0.20435994837526 | erot = 0.594920843620994 | epot = -15.4241845343832 | etot = -14.6249037423869 +414000 ekin = 0.188290368309867 | erot = 0.603671832826878 | epot = -15.4168659434732 | etot = -14.6249037423364 +415000 ekin = 0.17237708181712 | erot = 0.6124653242919 | epot = -15.4097461483873 | etot = -14.6249037422783 +416000 ekin = 0.157503657631228 | erot = 0.621301324615769 | epot = -15.4037087244679 | etot = -14.6249037422209 +417000 ekin = 0.144565276806289 | erot = 0.630153567597092 | epot = -15.399622586577 | etot = -14.6249037421736 +418000 ekin = 0.134326161306418 | erot = 0.638967960411968 | epot = -15.398197863863 | etot = -14.6249037421446 +419000 ekin = 0.127295713867183 | erot = 0.647663024756225 | epot = -15.3998624807619 | etot = -14.6249037421385 +420000 ekin = 0.123652074079106 | erot = 0.656133267678458 | epot = -15.4046890839134 | etot = -14.6249037421558 +421000 ekin = 0.123230332545554 | erot = 0.664256043547071 | epot = -15.4123901182848 | etot = -14.6249037421922 +422000 ekin = 0.125576493084721 | erot = 0.671901405101286 | epot = -15.4223816404263 | etot = -14.6249037422402 +423000 ekin = 0.130051930466301 | erot = 0.678943694027942 | epot = -15.4338993667852 | etot = -14.6249037422909 +424000 ekin = 0.135961143238876 | erot = 0.685273086227244 | epot = -15.4461379718019 | etot = -14.6249037423358 +425000 ekin = 0.142671659965505 | erot = 0.69080498381162 | epot = -15.4583803861461 | etot = -14.624903742369 +426000 ekin = 0.149699767318722 | erot = 0.695485561348404 | epot = -15.4700890710554 | etot = -14.6249037423883 +427000 ekin = 0.156747049208244 | erot = 0.699292628464214 | epot = -15.4809434200673 | etot = -14.6249037423948 +428000 ekin = 0.163686553654253 | erot = 0.702231990285515 | epot = -15.4908222863323 | etot = -14.6249037423925 +429000 ekin = 0.170509683514413 | erot = 0.70433031530151 | epot = -15.4997437412025 | etot = -14.6249037423866 +430000 ekin = 0.177252892951188 | erot = 0.705626025883397 | epot = -15.507782661217 | etot = -14.6249037423824 +431000 ekin = 0.183925691222352 | erot = 0.706159951516081 | epot = -15.5149893851221 | etot = -14.6249037423836 +432000 ekin = 0.190457851079565 | erot = 0.70596688379378 | epot = -15.5213284772654 | etot = -14.6249037423921 +433000 ekin = 0.196676887388984 | erot = 0.705069371776661 | epot = -15.5266500015729 | etot = -14.6249037424073 +434000 ekin = 0.202317433899364 | erot = 0.703474477741261 | epot = -15.5306956540676 | etot = -14.624903742427 +435000 ekin = 0.207056046506538 | erot = 0.701173837003675 | epot = -15.533133625958 | etot = -14.6249037424478 +436000 ekin = 0.210560164856777 | erot = 0.698146912242834 | epot = -15.5336108195658 | etot = -14.6249037424662 +437000 ekin = 0.212539330538657 | erot = 0.69436686481977 | epot = -15.5318099378375 | etot = -14.6249037424791 +438000 ekin = 0.212789433625669 | erot = 0.689808070113577 | epot = -15.5275012462234 | etot = -14.6249037424842 +439000 ekin = 0.211224885327081 | erot = 0.684454087056256 | epot = -15.5205827148631 | etot = -14.6249037424798 +440000 ekin = 0.207897417438738 | erot = 0.678304934040362 | epot = -15.5111060939442 | etot = -14.6249037424651 +441000 ekin = 0.203002684917544 | erot = 0.671382822497087 | epot = -15.4992892498551 | etot = -14.6249037424404 +442000 ekin = 0.196876783893444 | erot = 0.663735946787442 | epot = -15.485516473087 | etot = -14.6249037424062 +443000 ekin = 0.189984458135359 | erot = 0.655440346227863 | epot = -15.4703285467267 | etot = -14.6249037423634 +444000 ekin = 0.182899715135716 | erot = 0.646600090309095 | epot = -15.4544035477587 | etot = -14.6249037423138 +445000 ekin = 0.176278659807256 | erot = 0.637346059016788 | epot = -15.4385284610839 | etot = -14.6249037422598 +446000 ekin = 0.170824489262319 | erot = 0.627833490901675 | epot = -15.4235617223679 | etot = -14.6249037422039 +447000 ekin = 0.167246115781588 | erot = 0.618238375507795 | epot = -15.4103882334389 | etot = -14.6249037421495 +448000 ekin = 0.166214016011178 | erot = 0.608752709244163 | epot = -15.3998704673549 | etot = -14.6249037420996 +449000 ekin = 0.168318002547464 | erot = 0.599578546515158 | epot = -15.3928002911194 | etot = -14.6249037420568 +450000 ekin = 0.174030350885997 | erot = 0.590920601689278 | epot = -15.3898546945991 | etot = -14.6249037420239 +451000 ekin = 0.183674309612449 | erot = 0.582976972210044 | epot = -15.3915550238259 | etot = -14.6249037420034 +452000 ekin = 0.197394458885136 | erot = 0.575927582957288 | epot = -15.3982257838406 | etot = -14.6249037419982 +453000 ekin = 0.21512429096355 | erot = 0.569920414706644 | epot = -15.4099484476817 | etot = -14.6249037420115 +454000 ekin = 0.236549344238021 | erot = 0.565056494271684 | epot = -15.4265095805563 | etot = -14.6249037420466 +455000 ekin = 0.26107066649251 | erot = 0.561375729613514 | epot = -15.4473501382118 | etot = -14.6249037421058 +456000 ekin = 0.287780783018564 | erot = 0.558846520705737 | epot = -15.4715310459135 | etot = -14.6249037421892 +457000 ekin = 0.315469350478398 | erot = 0.557362227355198 | epot = -15.4977353201268 | etot = -14.6249037422932 +458000 ekin = 0.342675461160486 | erot = 0.556746783054669 | epot = -15.5243259866254 | etot = -14.6249037424102 +459000 ekin = 0.367796771323547 | erot = 0.556770049266648 | epot = -15.5494705631187 | etot = -14.6249037425286 +460000 ekin = 0.389252836428699 | erot = 0.557171234684316 | epot = -15.5713278137469 | etot = -14.6249037426338 +461000 ekin = 0.405683830371934 | erot = 0.557686417732654 | epot = -15.588273990816 | etot = -14.6249037427114 +462000 ekin = 0.41615050976317 | erot = 0.558074591843087 | epot = -15.5991288443563 | etot = -14.62490374275 +463000 ekin = 0.420292029664587 | erot = 0.558136338549784 | epot = -15.6033321109585 | etot = -14.6249037427441 +464000 ekin = 0.418399545177946 | erot = 0.557720582602229 | epot = -15.6010238704766 | etot = -14.6249037426964 +465000 ekin = 0.411377435968348 | erot = 0.556717766126943 | epot = -15.592998944713 | etot = -14.6249037426177 +466000 ekin = 0.400588481170385 | erot = 0.555041504869352 | epot = -15.5805337285651 | etot = -14.6249037425254 +467000 ekin = 0.387608315925592 | erot = 0.552604267016079 | epot = -15.5651163253806 | etot = -14.6249037424389 +468000 ekin = 0.373939506071155 | erot = 0.549294716065804 | epot = -15.5481379645132 | etot = -14.6249037423763 +469000 ekin = 0.360748545285724 | erot = 0.544964338610985 | epot = -15.5306166262455 | etot = -14.6249037423488 +470000 ekin = 0.348685397522308 | erot = 0.539428754142175 | epot = -15.5130178940236 | etot = -14.6249037423592 +471000 ekin = 0.337825425309533 | erot = 0.532485282885717 | epot = -15.4952144505958 | etot = -14.6249037424005 +472000 ekin = 0.327743216876142 | erot = 0.523944004294882 | epot = -15.4765909636297 | etot = -14.6249037424587 +473000 ekin = 0.317695625905302 | erot = 0.513665869846428 | epot = -15.4562652382673 | etot = -14.6249037425156 +474000 ekin = 0.306866206293077 | erot = 0.501599410558585 | epot = -15.4333693594052 | etot = -14.6249037425536 +475000 ekin = 0.294611572516325 | erot = 0.487807694339578 | epot = -15.4073230094157 | etot = -14.6249037425598 +476000 ekin = 0.280654133646186 | erot = 0.472479343852861 | epot = -15.3780372200275 | etot = -14.6249037425285 +477000 ekin = 0.265182667318923 | erot = 0.45592098927681 | epot = -15.3460073990573 | etot = -14.6249037424616 +478000 ekin = 0.248846579356572 | erot = 0.438532535944384 | epot = -15.3122828576692 | etot = -14.6249037423683 +479000 ekin = 0.232654569021534 | erot = 0.420770062233477 | epot = -15.2783283735172 | etot = -14.6249037422622 +480000 ekin = 0.217807844647013 | erot = 0.403103245642619 | epot = -15.2458148324477 | etot = -14.6249037421581 +481000 ekin = 0.205508255202962 | erot = 0.385974572359883 | epot = -15.2163865696323 | etot = -14.6249037420695 +482000 ekin = 0.19678156694235 | erot = 0.369766310247464 | epot = -15.1914516191956 | etot = -14.6249037420058 +483000 ekin = 0.192346943568308 | erot = 0.354778814406232 | epot = -15.1720294999467 | etot = -14.6249037419722 +484000 ekin = 0.192548846646656 | erot = 0.341220938396417 | epot = -15.1586735270114 | etot = -14.6249037419683 +485000 ekin = 0.197351634264863 | erot = 0.329210924265139 | epot = -15.1514663005208 | etot = -14.6249037419908 +486000 ekin = 0.20638457111255 | erot = 0.318784712513067 | epot = -15.1500730256597 | etot = -14.6249037420341 +487000 ekin = 0.219018661980825 | erot = 0.30990833731601 | epot = -15.1538307413881 | etot = -14.6249037420913 +488000 ekin = 0.234457053485159 | erot = 0.302491737711703 | epot = -15.1618525333529 | etot = -14.624903742156 +489000 ekin = 0.251825722281652 | erot = 0.296402451840958 | epot = -15.1731319163445 | etot = -14.6249037422219 +490000 ekin = 0.270257579251709 | erot = 0.291478772534598 | epot = -15.1866400940702 | etot = -14.6249037422839 +491000 ekin = 0.288968023939754 | erot = 0.287542686829926 | epot = -15.2014144531061 | etot = -14.6249037423365 +492000 ekin = 0.307321746939228 | erot = 0.284413165332613 | epot = -15.2166386546469 | etot = -14.6249037423751 +493000 ekin = 0.324889192266724 | erot = 0.281920128741297 | epot = -15.2317130634048 | etot = -14.6249037423968 +494000 ekin = 0.34148788338571 | erot = 0.279918789014045 | epot = -15.2463104147988 | etot = -14.6249037423991 +495000 ekin = 0.357200801059907 | erot = 0.27830316795437 | epot = -15.2604077113965 | etot = -14.6249037423822 +496000 ekin = 0.372363075865331 | erot = 0.277016625443997 | epot = -15.2742834436586 | etot = -14.6249037423492 +497000 ekin = 0.387510424728836 | erot = 0.276056483801624 | epot = -15.2884706508366 | etot = -14.6249037423061 +498000 ekin = 0.40328774473455 | erot = 0.275469725413449 | epot = -15.3036612124099 | etot = -14.6249037422619 +499000 ekin = 0.420322923931638 | erot = 0.275337682298311 | epot = -15.3205643484574 | etot = -14.6249037422275 +500000 ekin = 0.439078206868906 | erot = 0.275749832423424 | epot = -15.3397317815068 | etot = -14.6249037422144 +501000 ekin = 0.459699055392479 | erot = 0.27677002458918 | epot = -15.3613728222145 | etot = -14.6249037422328 +502000 ekin = 0.481887975237045 | erot = 0.278401857022953 | epot = -15.3851935745487 | etot = -14.6249037422887 +503000 ekin = 0.504836001699661 | erot = 0.280562273427077 | epot = -15.4103020175081 | etot = -14.6249037423814 +504000 ekin = 0.527242963720809 | erot = 0.283072520273854 | epot = -15.4352192264968 | etot = -14.6249037425021 +505000 ekin = 0.547444055754969 | erot = 0.285672032586941 | epot = -15.4580198309761 | etot = -14.6249037426342 +506000 ekin = 0.563636138783675 | erot = 0.288055811210013 | epot = -15.4765956927492 | etot = -14.6249037427555 +507000 ekin = 0.574166796919079 | erot = 0.289928574131231 | epot = -15.488999113894 | etot = -14.6249037428437 +508000 ekin = 0.57782515130048 | erot = 0.291063326861402 | epot = -15.4937922210432 | etot = -14.6249037428813 +509000 ekin = 0.574066827021413 | erot = 0.291350176078827 | epot = -15.4903207459603 | etot = -14.6249037428601 +510000 ekin = 0.563118031117931 | erot = 0.290823209378486 | epot = -15.4788449832791 | etot = -14.6249037427827 +511000 ekin = 0.545937816053972 | erot = 0.289659846600232 | epot = -15.4605014053163 | etot = -14.6249037426621 +512000 ekin = 0.52405192466186 | erot = 0.2881539193295 | epot = -15.4371095865088 | etot = -14.6249037425175 +513000 ekin = 0.499300074198536 | erot = 0.28667044386956 | epot = -15.4108742604381 | etot = -14.62490374237 +514000 ekin = 0.473556830411034 | erot = 0.285593013544196 | epot = -15.3840535861943 | etot = -14.6249037422391 +515000 ekin = 0.448481344235602 | erot = 0.285274677057636 | epot = -15.3586597634315 | etot = -14.6249037421383 +516000 ekin = 0.425336124988924 | erot = 0.286000471485298 | epot = -15.3362403385491 | etot = -14.6249037420749 +517000 ekin = 0.404895133581714 | erot = 0.287965811661741 | epot = -15.3177646872924 | etot = -14.624903742049 +518000 ekin = 0.387441371960463 | erot = 0.29127124708814 | epot = -15.3036163611039 | etot = -14.6249037420553 +519000 ekin = 0.372839035853544 | erot = 0.295931281214217 | epot = -15.2936740591526 | etot = -14.6249037420848 +520000 ekin = 0.360656186943702 | erot = 0.301893194868378 | epot = -15.2874531239385 | etot = -14.6249037421264 +521000 ekin = 0.350310207444023 | erot = 0.30906098360492 | epot = -15.2842749332187 | etot = -14.6249037421697 +522000 ekin = 0.341208800540165 | erot = 0.317319408449295 | epot = -15.2834319511959 | etot = -14.6249037422064 +523000 ekin = 0.332862997937259 | erot = 0.326553653087547 | epot = -15.2843203932564 | etot = -14.6249037422316 +524000 ekin = 0.324955020060425 | erot = 0.336661144000779 | epot = -15.2865199063054 | etot = -14.6249037422442 +525000 ekin = 0.317352570821777 | erot = 0.347553686772866 | epot = -15.2898099998417 | etot = -14.6249037422471 +526000 ekin = 0.310071537936686 | erot = 0.359150063852697 | epot = -15.2941253440357 | etot = -14.6249037422464 +527000 ekin = 0.30319969763028 | erot = 0.371361343284829 | epot = -15.2994647831646 | etot = -14.6249037422495 +528000 ekin = 0.296802852838071 | erot = 0.384072970478812 | epot = -15.3057795655796 | etot = -14.6249037422627 +529000 ekin = 0.290839689447108 | erot = 0.397128838352017 | epot = -15.3128722700896 | etot = -14.6249037422905 +530000 ekin = 0.285110822260319 | erot = 0.410322608856454 | epot = -15.320337173449 | etot = -14.6249037423323 +531000 ekin = 0.279260366287054 | erot = 0.423400398731268 | epot = -15.3275645074017 | etot = -14.6249037423834 +532000 ekin = 0.272835705905111 | erot = 0.4360765883685 | epot = -15.3338160367088 | etot = -14.6249037424352 +533000 ekin = 0.265395406955148 | erot = 0.448061330488109 | epot = -15.3383604799197 | etot = -14.6249037424764 +534000 ekin = 0.256640351799918 | erot = 0.459095045026538 | epot = -15.3406391393234 | etot = -14.6249037424969 +535000 ekin = 0.246533633694114 | erot = 0.46898274217995 | epot = -15.3404201183641 | etot = -14.62490374249 +536000 ekin = 0.235373881374739 | erot = 0.477620282695672 | epot = -15.3378979065248 | etot = -14.6249037424544 +537000 ekin = 0.223795203401919 | erot = 0.485006039595133 | epot = -15.3337049853922 | etot = -14.6249037423951 +538000 ekin = 0.212682661997928 | erot = 0.491234540507361 | epot = -15.3288209448297 | etot = -14.6249037423244 +539000 ekin = 0.203011536568405 | erot = 0.496472671627705 | epot = -15.3243879504539 | etot = -14.6249037422578 +540000 ekin = 0.195638496926135 | erot = 0.50092291227584 | epot = -15.3214651514142 | etot = -14.6249037422123 +541000 ekin = 0.191090437374276 | erot = 0.504781043299091 | epot = -15.3207752228744 | etot = -14.624903742201 +542000 ekin = 0.189407567632742 | erot = 0.508197267609352 | epot = -15.3225085774713 | etot = -14.6249037422292 +543000 ekin = 0.190094034781292 | erot = 0.511249275630852 | epot = -15.326247052704 | etot = -14.6249037422918 +544000 ekin = 0.192205662500225 | erot = 0.513933300995961 | epot = -15.3310427058708 | etot = -14.6249037423746 +545000 ekin = 0.194562943958487 | erot = 0.516174993404676 | epot = -15.3356416798199 | etot = -14.6249037424567 +546000 ekin = 0.196033343259802 | erot = 0.517857026727554 | epot = -15.3387941125054 | etot = -14.624903742518 +547000 ekin = 0.19580143908636 | erot = 0.518856237019682 | epot = -15.3395614186506 | etot = -14.6249037425445 +548000 ekin = 0.193552178457268 | erot = 0.519081068513129 | epot = -15.3375369895014 | etot = -14.624903742531 +549000 ekin = 0.189527872077315 | erot = 0.518500763845738 | epot = -15.332932378404 | etot = -14.6249037424809 +550000 ekin = 0.184464697192282 | erot = 0.517160608017039 | epot = -15.3265290476137 | etot = -14.6249037424044 +551000 ekin = 0.179447519613205 | erot = 0.515181377054168 | epot = -15.3195326389812 | etot = -14.6249037423139 +552000 ekin = 0.175731062294521 | erot = 0.512744588095886 | epot = -15.3133793926124 | etot = -14.624903742222 +553000 ekin = 0.174564310045835 | erot = 0.510067400325703 | epot = -15.3095354525117 | etot = -14.6249037421402 +554000 ekin = 0.177036897100683 | erot = 0.507372062614515 | epot = -15.309312701793 | etot = -14.6249037420778 +555000 ekin = 0.183953653121175 | erot = 0.504855061241007 | epot = -15.3137124564046 | etot = -14.6249037420424 +556000 ekin = 0.195740677803854 | erot = 0.502660902829331 | epot = -15.3233053226717 | etot = -14.6249037420385 +557000 ekin = 0.212389174813147 | erot = 0.500864749566708 | epot = -15.338157666447 | etot = -14.6249037420672 +558000 ekin = 0.23344502097276 | erot = 0.499466731744655 | epot = -15.357815494843 | etot = -14.6249037421256 +559000 ekin = 0.258048678277938 | erot = 0.498398734230019 | epot = -15.3813511547153 | etot = -14.6249037422074 +560000 ekin = 0.285022157939512 | erot = 0.49754195086514 | epot = -15.4074678511078 | etot = -14.6249037423032 +561000 ekin = 0.312990622171654 | erot = 0.496751658909336 | epot = -15.4346460234837 | etot = -14.6249037424027 +562000 ekin = 0.340519848729776 | erot = 0.495884310853372 | epot = -15.4613079020793 | etot = -14.6249037424961 +563000 ekin = 0.366249237356 | erot = 0.494821962716246 | epot = -15.4859749426474 | etot = -14.6249037425751 +564000 ekin = 0.389003340228442 | erot = 0.493490109026911 | epot = -15.5073971918898 | etot = -14.6249037426344 +565000 ekin = 0.407871381975258 | erot = 0.491866632343677 | epot = -15.5246417569902 | etot = -14.6249037426713 +566000 ekin = 0.422251605412405 | erot = 0.489981232304148 | epot = -15.537136580402 | etot = -14.6249037426854 +567000 ekin = 0.431863045464181 | erot = 0.48790647095657 | epot = -15.5446732590993 | etot = -14.6249037426785 +568000 ekin = 0.436733840917554 | erot = 0.485743252286935 | epot = -15.5473808358579 | etot = -14.6249037426534 +569000 ekin = 0.437172173178126 | erot = 0.483603786385869 | epot = -15.5456797021773 | etot = -14.6249037426133 +570000 ekin = 0.433727138645419 | erot = 0.481595978794116 | epot = -15.5402268600013 | etot = -14.6249037425617 +571000 ekin = 0.427141808143026 | erot = 0.479812578148763 | epot = -15.5318581287941 | etot = -14.6249037425023 +572000 ekin = 0.418294466660563 | erot = 0.478326721684033 | epot = -15.5215249307844 | etot = -14.6249037424398 +573000 ekin = 0.408121101334992 | erot = 0.477193277920611 | epot = -15.5102181216358 | etot = -14.6249037423802 +574000 ekin = 0.397514818217457 | erot = 0.476453234967311 | epot = -15.4988717955158 | etot = -14.6249037423311 +575000 ekin = 0.387207144489171 | erot = 0.476137354470425 | epot = -15.4882482412599 | etot = -14.6249037423003 +576000 ekin = 0.377649119217314 | erot = 0.476266044933562 | epot = -15.4788189064453 | etot = -14.6249037422944 +577000 ekin = 0.368920817132226 | erot = 0.476844730976786 | epot = -15.4706692904254 | etot = -14.6249037423164 +578000 ekin = 0.360700785230741 | erot = 0.477856883134822 | epot = -15.4634614107288 | etot = -14.6249037423632 +579000 ekin = 0.352319179858308 | erot = 0.479258927577157 | epot = -15.4564818498611 | etot = -14.6249037424256 +580000 ekin = 0.342901425190187 | erot = 0.480981430412776 | epot = -15.4487865980922 | etot = -14.6249037424893 +581000 ekin = 0.331586894252575 | erot = 0.482939076923953 | epot = -15.4394297137127 | etot = -14.6249037425362 +582000 ekin = 0.317784488003998 | erot = 0.485048781539638 | epot = -15.4277370120932 | etot = -14.6249037425495 +583000 ekin = 0.301409490236239 | erot = 0.487252029394849 | epot = -15.4135652621486 | etot = -14.6249037425175 +584000 ekin = 0.283039202393957 | erot = 0.489535511256142 | epot = -15.3974784560878 | etot = -14.6249037424377 +585000 ekin = 0.263933313487419 | erot = 0.491944128120081 | epot = -15.380781183926 | etot = -14.6249037423185 +586000 ekin = 0.245890887800433 | erot = 0.494582820571413 | epot = -15.3653774505512 | etot = -14.6249037421793 +587000 ekin = 0.230956405620081 | erot = 0.497607010278675 | epot = -15.3534671579451 | etot = -14.6249037420464 +588000 ekin = 0.221033841917523 | erot = 0.501205839010948 | epot = -15.3471434228734 | etot = -14.624903741945 +589000 ekin = 0.21750442850326 | erot = 0.505584588308524 | epot = -15.3479927587061 | etot = -14.6249037418943 +590000 ekin = 0.220953423088753 | erot = 0.510952138426249 | epot = -15.3568093034155 | etot = -14.6249037419005 +591000 ekin = 0.231083134064746 | erot = 0.517515644130575 | epot = -15.3735025201508 | etot = -14.6249037419554 +592000 ekin = 0.246829245753635 | erot = 0.525479282587494 | epot = -15.3972122703833 | etot = -14.6249037420422 +593000 ekin = 0.26662894973047 | erot = 0.535039778666637 | epot = -15.4265724705377 | etot = -14.6249037421406 +594000 ekin = 0.288743434935807 | erot = 0.546371032865614 | epot = -15.4600182100362 | etot = -14.6249037422348 +595000 ekin = 0.311533695301779 | erot = 0.559594229359546 | epot = -15.4960316669788 | etot = -14.6249037423175 +596000 ekin = 0.3336243482615 | erot = 0.574736425374656 | epot = -15.5332645160253 | etot = -14.6249037423892 +597000 ekin = 0.353943370598348 | erot = 0.591686591895555 | epot = -15.57053370495 | etot = -14.6249037424561 +598000 ekin = 0.371670846224556 | erot = 0.610160828224063 | epot = -15.6067354169738 | etot = -14.6249037425252 +599000 ekin = 0.386151688530433 | erot = 0.629687420924883 | epot = -15.6407428520557 | etot = -14.6249037426004 +600000 ekin = 0.396824670884606 | erot = 0.649618644309941 | epot = -15.6713470578748 | etot = -14.6249037426803 +601000 ekin = 0.403202067553919 | erot = 0.669171693345246 | epot = -15.6972775036573 | etot = -14.6249037427582 +602000 ekin = 0.40490852829975 | erot = 0.687495721385519 | epot = -15.7173079925082 | etot = -14.6249037428229 +603000 ekin = 0.401765041348506 | erot = 0.703757265562631 | epot = -15.7304260497733 | etot = -14.6249037428622 +604000 ekin = 0.393886240081525 | erot = 0.717231476889702 | epot = -15.7360214598372 | etot = -14.624903742866 +605000 ekin = 0.38175038495462 | erot = 0.727382711583425 | epot = -15.7340368393683 | etot = -14.6249037428302 +606000 ekin = 0.366205114566941 | erot = 0.733917584160155 | epot = -15.725026441486 | etot = -14.6249037427589 +607000 ekin = 0.348389460814908 | erot = 0.736798185090599 | epot = -15.7100913885695 | etot = -14.624903742664 +608000 ekin = 0.329579787369096 | erot = 0.736212623478789 | epot = -15.6906961534101 | etot = -14.6249037425622 +609000 ekin = 0.310994196071395 | erot = 0.73251127479451 | epot = -15.6684092133368 | etot = -14.6249037424709 +610000 ekin = 0.293604835884145 | erot = 0.726125549058765 | epot = -15.6446341273466 | etot = -14.6249037424037 +611000 ekin = 0.278004208601941 | erot = 0.717488389875027 | epot = -15.620396340845 | etot = -14.624903742368 +612000 ekin = 0.264353214552908 | erot = 0.706972008379807 | epot = -15.5962289652964 | etot = -14.6249037423637 +613000 ekin = 0.252415280668165 | erot = 0.694851301360494 | epot = -15.5721703244133 | etot = -14.6249037423847 +614000 ekin = 0.241662201716805 | erot = 0.681294462599433 | epot = -15.5478604067365 | etot = -14.6249037424203 +615000 ekin = 0.231427318529322 | erot = 0.666377599992121 | epot = -15.5227086609789 | etot = -14.6249037424574 +616000 ekin = 0.221078258759027 | erot = 0.650117838829056 | epot = -15.4960998400712 | etot = -14.6249037424831 +617000 ekin = 0.210180390467373 | erot = 0.632518274251274 | epot = -15.4676024072048 | etot = -14.6249037424862 +618000 ekin = 0.19862150965634 | erot = 0.61361713210071 | epot = -15.437142384217 | etot = -14.6249037424599 +619000 ekin = 0.186670442213662 | erot = 0.593532504056955 | epot = -15.4051066886746 | etot = -14.6249037424039 +620000 ekin = 0.174951539061879 | erot = 0.572493952083693 | epot = -15.3723492334697 | etot = -14.6249037423241 +621000 ekin = 0.164335257152339 | erot = 0.550854196820419 | epot = -15.3400931962051 | etot = -14.6249037422323 +622000 ekin = 0.15576803968181 | erot = 0.529078173717942 | epot = -15.3097499555427 | etot = -14.6249037421429 +623000 ekin = 0.150083571178598 | erot = 0.507711807337566 | epot = -15.2826991205848 | etot = -14.6249037420687 +624000 ekin = 0.147843467415458 | erot = 0.487337070698791 | epot = -15.2600842801331 | etot = -14.6249037420188 +625000 ekin = 0.149245521580975 | erot = 0.468521842126362 | epot = -15.242671105704 | etot = -14.6249037419967 +626000 ekin = 0.154116108891131 | erot = 0.451772481731462 | epot = -15.2307923326229 | etot = -14.6249037420003 +627000 ekin = 0.161979086426179 | erot = 0.437494698740194 | epot = -15.2243775271902 | etot = -14.6249037420239 +628000 ekin = 0.172174902879175 | erot = 0.425965324893585 | epot = -15.2230439698325 | etot = -14.6249037420598 +629000 ekin = 0.183995029152314 | erot = 0.417314987668265 | epot = -15.2262137589216 | etot = -14.624903742101 +630000 ekin = 0.196798066694665 | erot = 0.411519917956496 | epot = -15.2332217267944 | etot = -14.6249037421432 +631000 ekin = 0.210082131921541 | erot = 0.408400457423892 | epot = -15.2433863315305 | etot = -14.6249037421851 +632000 ekin = 0.223500184825895 | erot = 0.407624312389087 | epot = -15.2560282394437 | etot = -14.6249037422287 +633000 ekin = 0.236818662196578 | erot = 0.408714108140466 | epot = -15.2704365126158 | etot = -14.6249037422787 +634000 ekin = 0.249833574952738 | erot = 0.411060882466515 | epot = -15.2857981997594 | etot = -14.6249037423402 +635000 ekin = 0.262270239999152 | erot = 0.413946987959646 | epot = -15.3011209703752 | etot = -14.6249037424164 +636000 ekin = 0.273700147361468 | erot = 0.416582412016232 | epot = -15.315186301884 | etot = -14.6249037425063 +637000 ekin = 0.283507856899438 | erot = 0.418156955201586 | epot = -15.3265685547044 | etot = -14.6249037426034 +638000 ekin = 0.290930324554196 | erot = 0.417906927432445 | epot = -15.3337409946819 | etot = -14.6249037426952 +639000 ekin = 0.295171730169193 | erot = 0.415189912094696 | epot = -15.3352653850304 | etot = -14.6249037427665 +640000 ekin = 0.29557345321463 | erot = 0.409556450349033 | epot = -15.3300336463655 | etot = -14.6249037428018 +641000 ekin = 0.291798784614145 | erot = 0.400805216305268 | epot = -15.3175077437091 | etot = -14.6249037427896 +642000 ekin = 0.283982821763269 | erot = 0.389009767281603 | epot = -15.2978963317707 | etot = -14.6249037427259 +643000 ekin = 0.272803834295158 | erot = 0.374510198234827 | epot = -15.2722177751453 | etot = -14.6249037426153 +644000 ekin = 0.259451287281963 | erot = 0.35787030323495 | epot = -15.242225332988 | etot = -14.6249037424711 +645000 ekin = 0.24549053850944 | erot = 0.339807577757951 | epot = -15.2102018585798 | etot = -14.6249037423124 +646000 ekin = 0.232646751227162 | erot = 0.321107525182429 | epot = -15.1786580185707 | etot = -14.6249037421611 +647000 ekin = 0.222545810224123 | erot = 0.302534738054695 | epot = -15.1499842903174 | etot = -14.6249037420386 +648000 ekin = 0.216457466201495 | erot = 0.28475201940792 | epot = -15.1261132275715 | etot = -14.624903741962 +649000 ekin = 0.215087078764636 | erot = 0.268256849270223 | epot = -15.1082476699766 | etot = -14.6249037419418 +650000 ekin = 0.218457489209105 | erot = 0.253342374384717 | epot = -15.0967036055721 | etot = -14.6249037419783 +651000 ekin = 0.225910420497396 | erot = 0.240087663214758 | epot = -15.0909018257745 | etot = -14.6249037420624 +652000 ekin = 0.236236377394498 | erot = 0.228379019530553 | epot = -15.0895191391008 | etot = -14.6249037421757 +653000 ekin = 0.247915496411967 | erot = 0.217959688821804 | epot = -15.0907789275281 | etot = -14.6249037422943 +654000 ekin = 0.259425494352017 | erot = 0.20850030571605 | epot = -15.0928295424613 | etot = -14.6249037423932 +655000 ekin = 0.269554558208103 | erot = 0.199677958220037 | epot = -15.0941362588799 | etot = -14.6249037424518 +656000 ekin = 0.277652649608963 | erot = 0.191249336850249 | epot = -15.0938057289172 | etot = -14.624903742458 +657000 ekin = 0.283765747905228 | erot = 0.183104207684344 | epot = -15.0917736980005 | etot = -14.6249037424109 +658000 ekin = 0.288620908153343 | erot = 0.175289536735983 | epot = -15.088814187211 | etot = -14.6249037423216 +659000 ekin = 0.293459924910629 | erot = 0.16800102740562 | epot = -15.0863646945268 | etot = -14.6249037422106 +660000 ekin = 0.299750121924184 | erot = 0.161545913295631 | epot = -15.0861997773238 | etot = -14.624903742104 +661000 ekin = 0.30882794580141 | erot = 0.156286808494636 | epot = -15.0900184963241 | etot = -14.624903742028 +662000 ekin = 0.321550844182293 | erot = 0.152579955314811 | epot = -15.0990345415002 | etot = -14.6249037420031 +663000 ekin = 0.338040404323162 | erot = 0.150721656676881 | epot = -15.1136658030376 | etot = -14.6249037420375 +664000 ekin = 0.35758869637966 | erot = 0.150913925254683 | epot = -15.1334063637598 | etot = -14.6249037421255 +665000 ekin = 0.378766116436051 | erot = 0.153254852725981 | epot = -15.1569247114091 | etot = -14.6249037422471 +666000 ekin = 0.399716130930405 | erot = 0.157752003177184 | epot = -15.1823718764818 | etot = -14.6249037423742 +667000 ekin = 0.418564373573293 | erot = 0.16435019288794 | epot = -15.2078183089394 | etot = -14.6249037424782 +668000 ekin = 0.433827740573583 | erot = 0.172960630437096 | epot = -15.2316921135496 | etot = -14.6249037425389 +669000 ekin = 0.444701001629416 | erot = 0.183478145303361 | epot = -15.2530828894841 | etot = -14.6249037425513 +670000 ekin = 0.451136418415458 | erot = 0.195778468142474 | epot = -15.2718186290843 | etot = -14.6249037425264 +671000 ekin = 0.453701004148267 | erot = 0.209695862329476 | epot = -15.2883006089635 | etot = -14.6249037424858 +672000 ekin = 0.453273827000247 | erot = 0.224990306459319 | epot = -15.3031678759134 | etot = -14.6249037424539 +673000 ekin = 0.450699702660583 | erot = 0.241319095059427 | epot = -15.3169225401685 | etot = -14.6249037424485 +674000 ekin = 0.446523488449384 | erot = 0.258227823779524 | epot = -15.3296550547041 | etot = -14.6249037424752 +675000 ekin = 0.440889624591433 | erot = 0.275170305160563 | epot = -15.3409636722771 | etot = -14.6249037425251 +676000 ekin = 0.43362448115233 | erot = 0.29155830650734 | epot = -15.3500865302388 | etot = -14.6249037425792 +677000 ekin = 0.424453634855728 | erot = 0.306833290384575 | epot = -15.356190667856 | etot = -14.6249037426157 +678000 ekin = 0.413265176464919 | erot = 0.320546114280114 | epot = -15.3587150333616 | etot = -14.6249037426165 +679000 ekin = 0.400321537246337 | erot = 0.33242808876456 | epot = -15.3576533685843 | etot = -14.6249037425734 +680000 ekin = 0.386341988792883 | erot = 0.342437977069693 | epot = -15.3536837083532 | etot = -14.6249037424906 +681000 ekin = 0.372417408218802 | erot = 0.350774050475061 | epot = -15.3480952010793 | etot = -14.6249037423855 +682000 ekin = 0.359769645089127 | erot = 0.357847594355724 | epot = -15.3425209817278 | etot = -14.624903742283 +683000 ekin = 0.349419724484513 | erot = 0.364223142874507 | epot = -15.3385466095678 | etot = -14.6249037422088 +684000 ekin = 0.341867426589617 | erot = 0.370539083006542 | epot = -15.3373102517771 | etot = -14.6249037421809 +685000 ekin = 0.336892967753541 | erot = 0.377427285880855 | epot = -15.3392239958376 | etot = -14.6249037422032 +686000 ekin = 0.333560575457532 | erot = 0.385449795149527 | epot = -15.3439141128706 | etot = -14.6249037422635 +687000 ekin = 0.330440845245698 | erot = 0.395064019975185 | epot = -15.3504086075581 | etot = -14.6249037423373 +688000 ekin = 0.325996654363842 | erot = 0.406617593545993 | epot = -15.3575179903049 | etot = -14.6249037423951 +689000 ekin = 0.31902375237829 | erot = 0.420363991129875 | epot = -15.3642914859202 | etot = -14.6249037424121 +690000 ekin = 0.309020969989285 | erot = 0.436483939358184 | epot = -15.3704086517225 | etot = -14.624903742375 +691000 ekin = 0.296388973949697 | erot = 0.455097572739975 | epot = -15.3763902889758 | etot = -14.6249037422861 +692000 ekin = 0.282408410636572 | erot = 0.476257707732277 | epot = -15.383569860531 | etot = -14.6249037421622 +693000 ekin = 0.26900853085206 | erot = 0.499923033173746 | epot = -15.3938353060564 | etot = -14.6249037420305 +694000 ekin = 0.258387685788816 | erot = 0.525918285140374 | epot = -15.4092097128507 | etot = -14.6249037419215 +695000 ekin = 0.252576275208241 | erot = 0.553894058809539 | epot = -15.4313740758797 | etot = -14.624903741862 +696000 ekin = 0.253038186234903 | erot = 0.583300660396082 | epot = -15.4612425885006 | etot = -14.6249037418696 +697000 ekin = 0.260392018277369 | erot = 0.613388418368354 | epot = -15.4986841785946 | etot = -14.6249037419489 +698000 ekin = 0.274304391463235 | erot = 0.643241879182175 | epot = -15.5424500127355 | etot = -14.6249037420901 +699000 ekin = 0.293570250406476 | erot = 0.671848180608583 | epot = -15.5903221732866 | etot = -14.6249037422715 +700000 ekin = 0.316355070233252 | erot = 0.698191700482076 | epot = -15.6394505131798 | etot = -14.6249037424645 +701000 ekin = 0.340538337282147 | erot = 0.721359481465404 | epot = -15.6868015613873 | etot = -14.6249037426397 +702000 ekin = 0.364075443764542 | erot = 0.740637254693957 | epot = -15.7296164412326 | etot = -14.6249037427741 +703000 ekin = 0.385294321874673 | erot = 0.755576369453691 | epot = -15.7657744341838 | etot = -14.6249037428555 +704000 ekin = 0.403066716719495 | erot = 0.766018576886853 | epot = -15.7939890364902 | etot = -14.6249037428839 +705000 ekin = 0.416833588997526 | erot = 0.772075474099313 | epot = -15.8138128059661 | etot = -14.6249037428693 +706000 ekin = 0.426510451502379 | erot = 0.774072055031553 | epot = -15.8254862493606 | etot = -14.6249037428266 +707000 ekin = 0.432328070474044 | erot = 0.772470813769757 | epot = -15.8297026270148 | etot = -14.624903742771 +708000 ekin = 0.434671210546527 | erot = 0.76779427950511 | epot = -15.827369232765 | etot = -14.6249037427133 +709000 ekin = 0.433963855684076 | erot = 0.760560754832016 | epot = -15.8194283531749 | etot = -14.6249037426588 +710000 ekin = 0.430621214402443 | erot = 0.751241421805289 | epot = -15.8067663788153 | etot = -14.6249037426076 +711000 ekin = 0.425061028816158 | erot = 0.740240555545361 | epot = -15.7902053269182 | etot = -14.6249037425567 +712000 ekin = 0.417748693286293 | erot = 0.727895913280463 | epot = -15.7705483490692 | etot = -14.6249037425024 +713000 ekin = 0.409245407745191 | erot = 0.714493617369743 | epot = -15.748642767557 | etot = -14.624903742442 +714000 ekin = 0.400233112896686 | erot = 0.700290376393996 | epot = -15.725427231666 | etot = -14.6249037423753 +715000 ekin = 0.391499218629782 | erot = 0.685535269234813 | epot = -15.7019382301699 | etot = -14.6249037423053 +716000 ekin = 0.38387465328674 | erot = 0.670483824808895 | epot = -15.6792622203343 | etot = -14.6249037422387 +717000 ekin = 0.37812966517224 | erot = 0.655399296057453 | epot = -15.6584327034141 | etot = -14.6249037421844 +718000 ekin = 0.374843116813924 | erot = 0.640539821857324 | epot = -15.6402866808232 | etot = -14.6249037421519 +719000 ekin = 0.374271424141617 | erot = 0.626134666228947 | epot = -15.6253098325198 | etot = -14.6249037421492 +720000 ekin = 0.376249546442333 | erot = 0.612356169201708 | epot = -15.6135094578241 | etot = -14.62490374218 +721000 ekin = 0.38015578315651 | erot = 0.599295758360665 | epot = -15.6043552837594 | etot = -14.6249037422422 +722000 ekin = 0.384962761439327 | erot = 0.586951574250039 | epot = -15.5968180780159 | etot = -14.6249037423266 +723000 ekin = 0.38937982338218 | erot = 0.575232003297926 | epot = -15.5895155690983 | etot = -14.6249037424182 +724000 ekin = 0.392071125784558 | erot = 0.563975606697306 | epot = -15.5809504749809 | etot = -14.6249037424991 +725000 ekin = 0.391913283459399 | erot = 0.552983740178749 | epot = -15.5698007661892 | etot = -14.6249037425511 +726000 ekin = 0.388241956533271 | erot = 0.542058916015903 | epot = -15.5552046151099 | etot = -14.6249037425608 +727000 ekin = 0.381032991792366 | erot = 0.531040454531963 | epot = -15.5369771888461 | etot = -14.6249037425218 +728000 ekin = 0.370971903191828 | erot = 0.519829082375402 | epot = -15.515704728005 | etot = -14.6249037424378 +729000 ekin = 0.359388263612358 | erot = 0.50839572980859 | epot = -15.4926877357432 | etot = -14.6249037423222 +730000 ekin = 0.348057580439132 | erot = 0.496773021024845 | epot = -15.4697343436589 | etot = -14.6249037421949 +731000 ekin = 0.338902689198661 | erot = 0.485032671408036 | epot = -15.4488391026864 | etot = -14.6249037420797 +732000 ekin = 0.333649662944534 | erot = 0.473255762297357 | epot = -15.4318091672407 | etot = -14.6249037419988 +733000 ekin = 0.333505576675517 | erot = 0.461504910073763 | epot = -15.4199142287177 | etot = -14.6249037419685 +734000 ekin = 0.338924758983124 | erot = 0.44980725448349 | epot = -15.4136357554609 | etot = -14.6249037419943 +735000 ekin = 0.34951546857607 | erot = 0.438154711902834 | epot = -15.41257392255 | etot = -14.6249037420711 +736000 ekin = 0.364111355273647 | erot = 0.426523255164468 | epot = -15.4155383526203 | etot = -14.6249037421822 +737000 ekin = 0.38099571977356 | erot = 0.414906900972945 | epot = -15.4208063630506 | etot = -14.6249037423041 +738000 ekin = 0.398229414670415 | erot = 0.403356227833102 | epot = -15.4264893849155 | etot = -14.624903742412 +739000 ekin = 0.414005860072354 | erot = 0.392007798568672 | epot = -15.4309174011272 | etot = -14.6249037424862 +740000 ekin = 0.426948743961824 | erot = 0.381091720704565 | epot = -15.4329442071836 | etot = -14.6249037425172 +741000 ekin = 0.43628364768211 | erot = 0.370910229391996 | epot = -15.4320976195812 | etot = -14.6249037425071 +742000 ekin = 0.44185000182603 | erot = 0.361789064611378 | epot = -15.4285428089066 | etot = -14.6249037424692 +743000 ekin = 0.443963491146499 | erot = 0.354012421291944 | epot = -15.4228796548611 | etot = -14.6249037424227 +744000 ekin = 0.4431781085151 | erot = 0.347758127978473 | epot = -15.4158399788814 | etot = -14.6249037423879 +745000 ekin = 0.440021184884499 | erot = 0.343050543545547 | epot = -15.4079754708096 | etot = -14.6249037423796 +746000 ekin = 0.434779146250304 | erot = 0.339744491074578 | epot = -15.3994273797281 | etot = -14.6249037424032 +747000 ekin = 0.427396883604757 | erot = 0.337545938414333 | epot = -15.3898465644716 | etot = -14.6249037424525 +748000 ekin = 0.417523045840628 | erot = 0.336066252171896 | epot = -15.3784930405232 | etot = -14.6249037425107 +749000 ekin = 0.404692764111473 | erot = 0.334898725161965 | epot = -15.3644952318288 | etot = -14.6249037425554 +750000 ekin = 0.388596287616679 | erot = 0.333700338300972 | epot = -15.3472003684819 | etot = -14.6249037425642 +751000 ekin = 0.369348367994066 | erot = 0.332259621152988 | epot = -15.3265117316703 | etot = -14.6249037425233 +752000 ekin = 0.347662572336739 | erot = 0.330533807750213 | epot = -15.3031001225191 | etot = -14.6249037424322 +753000 ekin = 0.324856373470614 | erot = 0.328645172902147 | epot = -15.2784052886784 | etot = -14.6249037423056 +754000 ekin = 0.302664104351481 | erot = 0.326836116136386 | epot = -15.2544039626582 | etot = -14.6249037421703 +755000 ekin = 0.28289840530598 | erot = 0.325392677389915 | epot = -15.2331948247539 | etot = -14.624903742058 +756000 ekin = 0.267052130149329 | erot = 0.324553861439878 | epot = -15.2165097335856 | etot = -14.6249037419964 +757000 ekin = 0.255952872034472 | erot = 0.324427480977821 | epot = -15.2052840950144 | etot = -14.6249037420021 +758000 ekin = 0.24956686325796 | erot = 0.324931841856735 | epot = -15.1994024471903 | etot = -14.6249037420756 +759000 ekin = 0.247007285742123 | erot = 0.325777353497946 | epot = -15.1976883814417 | etot = -14.6249037422016 +760000 ekin = 0.246749335490671 | erot = 0.326494279609754 | epot = -15.1981473574522 | etot = -14.6249037423518 +761000 ekin = 0.247004464362874 | erot = 0.326503456901681 | epot = -15.1984116637553 | etot = -14.6249037424907 +762000 ekin = 0.246168267683208 | erot = 0.325217160868209 | epot = -15.1962891711361 | etot = -14.6249037425847 +763000 ekin = 0.243236270174742 | erot = 0.322149322885115 | epot = -15.1902893356692 | etot = -14.6249037426093 +764000 ekin = 0.238083572628182 | erot = 0.31701054114686 | epot = -15.1799978563319 | etot = -14.6249037425569 +765000 ekin = 0.231530329806237 | erot = 0.309765883621403 | epot = -15.166199955866 | etot = -14.6249037424384 +766000 ekin = 0.225163449189886 | erot = 0.300642577938324 | epot = -15.1507097694095 | etot = -14.6249037422813 +767000 ekin = 0.220947037641663 | erot = 0.29008793628379 | epot = -15.1359387160491 | etot = -14.6249037421236 +768000 ekin = 0.220714417705789 | erot = 0.278690999515915 | epot = -15.1243091592251 | etot = -14.6249037420034 +769000 ekin = 0.225674230585351 | erot = 0.267090069999984 | epot = -15.1176680425334 | etot = -14.6249037419481 +770000 ekin = 0.23606686040605 | erot = 0.255889903618604 | epot = -15.1168605059919 | etot = -14.6249037419673 +771000 ekin = 0.251070223471186 | erot = 0.245606888556646 | epot = -15.1215808540782 | etot = -14.6249037420504 +772000 ekin = 0.268985032794879 | erot = 0.236650197272996 | epot = -15.1305389722379 | etot = -14.62490374217 +773000 ekin = 0.287649902235825 | erot = 0.229335047808992 | epot = -15.1418886923345 | etot = -14.6249037422897 +774000 ekin = 0.304971347443094 | erot = 0.223914516380436 | epot = -15.1537896061991 | etot = -14.6249037423756 +775000 ekin = 0.319422560280909 | erot = 0.220611402281974 | epot = -15.1649377049681 | etot = -14.6249037424052 +776000 ekin = 0.330375903028573 | erot = 0.21963284072128 | epot = -15.1749124861238 | etot = -14.624903742374 +777000 ekin = 0.338182326480891 | erot = 0.221157252264285 | epot = -15.184243321042 | etot = -14.6249037422968 +778000 ekin = 0.343980993504904 | erot = 0.225293639771365 | epot = -15.1941783754794 | etot = -14.6249037422032 +779000 ekin = 0.349294202147107 | erot = 0.232023926336935 | epot = -15.2062218706133 | etot = -14.6249037421292 +780000 ekin = 0.355517983707508 | erot = 0.241146781674954 | epot = -15.2215685074899 | etot = -14.6249037421074 +781000 ekin = 0.363445847501857 | erot = 0.252244149939742 | epot = -15.2405937395992 | etot = -14.6249037421576 +782000 ekin = 0.372957766808644 | erot = 0.264688770757683 | epot = -15.2625502798455 | etot = -14.6249037422792 +783000 ekin = 0.382969267748679 | erot = 0.277702579811651 | epot = -15.2855755900109 | etot = -14.6249037424505 +784000 ekin = 0.391670514066047 | erot = 0.290462881205936 | epot = -15.3070371379042 | etot = -14.6249037426322 +785000 ekin = 0.397003136152503 | erot = 0.30223788282162 | epot = -15.3241447617521 | etot = -14.624903742778 +786000 ekin = 0.397244540913489 | erot = 0.312520082334536 | epot = -15.3346683660962 | etot = -14.6249037428482 +787000 ekin = 0.391525061079608 | erot = 0.321121025638165 | epot = -15.3375498295401 | etot = -14.6249037428223 +788000 ekin = 0.380116514494719 | erot = 0.328198366843703 | epot = -15.3332186240439 | etot = -14.6249037427055 +789000 ekin = 0.364402868103514 | erot = 0.334204933642789 | epot = -15.3235115442733 | etot = -14.624903742527 +790000 ekin = 0.34654788283668 | erot = 0.339772664563971 | epot = -15.3112242897311 | etot = -14.6249037423304 +791000 ekin = 0.328969533927298 | erot = 0.345562661329334 | epot = -15.2994359374173 | etot = -14.6249037421606 +792000 ekin = 0.313783234687856 | erot = 0.352120250332508 | epot = -15.2908072270725 | etot = -14.6249037420521 +793000 ekin = 0.302371973145943 | erot = 0.359769001652795 | epot = -15.2870447168187 | etot = -14.6249037420199 +794000 ekin = 0.295192752069597 | erot = 0.368565036951676 | epot = -15.288661531079 | etot = -14.6249037420577 +795000 ekin = 0.291854072001344 | erot = 0.378316728406861 | epot = -15.2950745425493 | etot = -14.6249037421411 +796000 ekin = 0.291420477240303 | erot = 0.388659220599258 | epot = -15.3049834400759 | etot = -14.6249037422364 +797000 ekin = 0.292835767593939 | erot = 0.39916067791523 | epot = -15.3169001878199 | etot = -14.6249037423108 +798000 ekin = 0.295321690654866 | erot = 0.409429919731993 | epot = -15.329655352731 | etot = -14.6249037423441 +799000 ekin = 0.298615606685225 | erot = 0.41919526946406 | epot = -15.3427146184839 | etot = -14.6249037423347 +800000 ekin = 0.302963113078809 | erot = 0.428333265393227 | epot = -15.3562001207724 | etot = -14.6249037423004 +801000 ekin = 0.30886980741851 | erot = 0.436842111958024 | epot = -15.3706156616477 | etot = -14.6249037422712 +802000 ekin = 0.316711643345927 | erot = 0.444773620895207 | epot = -15.3863890065174 | etot = -14.6249037422763 +803000 ekin = 0.326365730601817 | erot = 0.452151664704948 | epot = -15.4034211376386 | etot = -14.6249037423318 +804000 ekin = 0.337019280357668 | erot = 0.458909057451191 | epot = -15.4208320802431 | etot = -14.6249037424342 +805000 ekin = 0.347244531512514 | erot = 0.464865921885975 | epot = -15.4370141959586 | etot = -14.6249037425601 +806000 ekin = 0.355321558015248 | erot = 0.469755825323994 | epot = -15.4499811260149 | etot = -14.6249037426756 +807000 ekin = 0.359699244804389 | erot = 0.47328839989947 | epot = -15.4578913874509 | etot = -14.624903742747 +808000 ekin = 0.359442919436746 | erot = 0.475225772200574 | epot = -15.4595724343886 | etot = -14.6249037427513 +809000 ekin = 0.354532149710961 | erot = 0.475448148012512 | epot = -15.454884040406 | etot = -14.6249037426825 +810000 ekin = 0.345927121515436 | erot = 0.473990365430211 | epot = -15.4448212294985 | etot = -14.6249037425528 +811000 ekin = 0.335391497319453 | erot = 0.471042355239708 | epot = -15.4313375949476 | etot = -14.6249037423884 +812000 ekin = 0.325122479809057 | erot = 0.466917662639856 | epot = -15.416943884672 | etot = -14.6249037422231 +813000 ekin = 0.31728183261798 | erot = 0.462001954840949 | epot = -15.4041875295485 | etot = -14.6249037420896 +814000 ekin = 0.313538689250887 | erot = 0.456696276151244 | epot = -15.3951387074148 | etot = -14.6249037420127 +815000 ekin = 0.314725301426621 | erot = 0.451368238943233 | epot = -15.3909972823742 | etot = -14.6249037420043 +816000 ekin = 0.320674745952002 | erot = 0.446320054204494 | epot = -15.3918985422185 | etot = -14.624903742062 +817000 ekin = 0.330264402529528 | erot = 0.441777145069773 | epot = -15.3969452897695 | etot = -14.6249037421702 +818000 ekin = 0.341643112115936 | erot = 0.437896324121525 | epot = -15.404443178542 | etot = -14.6249037423045 +819000 ekin = 0.352584467965967 | erot = 0.43478868897098 | epot = -15.4122768993742 | etot = -14.6249037424372 +820000 ekin = 0.360890006680921 | erot = 0.432549774286878 | epot = -15.4183435235106 | etot = -14.6249037425428 +821000 ekin = 0.364764924967774 | erot = 0.431288293594747 | epot = -15.4209569611646 | etot = -14.624903742602 +822000 ekin = 0.36310132304895 | erot = 0.431144612410167 | epot = -15.419149678065 | etot = -14.6249037426059 +823000 ekin = 0.355627506072524 | erot = 0.432293079211457 | epot = -15.4128243278395 | etot = -14.6249037425555 +824000 ekin = 0.342909508000251 | erot = 0.43492611819946 | epot = -15.4027393686613 | etot = -14.6249037424616 +825000 ekin = 0.326218347991422 | erot = 0.439222871855163 | epot = -15.3903449621884 | etot = -14.6249037423418 +826000 ekin = 0.307298067027383 | erot = 0.445309293137298 | epot = -15.3775111023813 | etot = -14.6249037422166 +827000 ekin = 0.288081469810276 | erot = 0.453218819733682 | epot = -15.3662040316499 | etot = -14.6249037421059 +828000 ekin = 0.270403517644502 | erot = 0.462862712071626 | epot = -15.358169971742 | etot = -14.6249037420259 +829000 ekin = 0.255756724313645 | erot = 0.474017347276416 | epot = -15.354677813577 | etot = -14.624903741987 +830000 ekin = 0.245120383539843 | erot = 0.486332016594477 | epot = -15.3563561421264 | etot = -14.6249037419921 +831000 ekin = 0.238883956789448 | erot = 0.499357971990473 | epot = -15.3631456708169 | etot = -14.624903742037 +832000 ekin = 0.236868645662797 | erot = 0.512595315428093 | epot = -15.3743677032021 | etot = -14.6249037421112 +833000 ekin = 0.238435989568506 | erot = 0.525550909043033 | epot = -15.3888906408115 | etot = -14.6249037421999 +834000 ekin = 0.242658569127625 | erot = 0.537797737790879 | epot = -15.405360049206 | etot = -14.6249037422875 +835000 ekin = 0.248518315375854 | erot = 0.549024910270133 | epot = -15.4224469680061 | etot = -14.6249037423601 +836000 ekin = 0.255095050222772 | erot = 0.559068449138662 | epot = -15.4390672417693 | etot = -14.6249037424078 +837000 ekin = 0.261712817640357 | erot = 0.567916383628495 | epot = -15.4545329436954 | etot = -14.6249037424265 +838000 ekin = 0.268023056778553 | erot = 0.575686784519793 | epot = -15.4686135837165 | etot = -14.6249037424181 +839000 ekin = 0.27401827032314 | erot = 0.582582979367263 | epot = -15.4815049920797 | etot = -14.6249037423893 +840000 ekin = 0.279983100774025 | erot = 0.588834754839967 | epot = -15.4937215979637 | etot = -14.6249037423497 +841000 ekin = 0.286398274628728 | erot = 0.59463702433131 | epot = -15.5059390412703 | etot = -14.6249037423103 +842000 ekin = 0.293816650983536 | erot = 0.600098453281003 | epot = -15.5188188465462 | etot = -14.6249037422817 +843000 ekin = 0.302726774569486 | erot = 0.605208920749049 | epot = -15.5328394375911 | etot = -14.6249037422726 +844000 ekin = 0.313421069061172 | erot = 0.609833296485301 | epot = -15.5481581078353 | etot = -14.6249037422889 +845000 ekin = 0.325887895394733 | erot = 0.613733577818912 | epot = -15.5645252155452 | etot = -14.6249037423315 +846000 ekin = 0.339752400962196 | erot = 0.616615984720894 | epot = -15.5812721280789 | etot = -14.6249037423958 +847000 ekin = 0.354292335348444 | erot = 0.61819407953295 | epot = -15.5973901573525 | etot = -14.6249037424711 +848000 ekin = 0.368542667423182 | erot = 0.618254639142345 | epot = -15.6117010491079 | etot = -14.6249037425423 +849000 ekin = 0.381474241843926 | erot = 0.616711095273524 | epot = -15.6230890797115 | etot = -14.6249037425941 +850000 ekin = 0.392198266661771 | erot = 0.613631554979492 | epot = -15.6307335642567 | etot = -14.6249037426155 +851000 ekin = 0.40012936773711 | erot = 0.609234588535909 | epot = -15.6342676988772 | etot = -14.6249037426042 +852000 ekin = 0.405049998797733 | erot = 0.603854451146916 | epot = -15.633808192512 | etot = -14.6249037425674 +853000 ekin = 0.407056563941561 | erot = 0.597885334648249 | epot = -15.6298456411086 | etot = -14.6249037425187 +854000 ekin = 0.406415158938748 | erot = 0.591718979210661 | epot = -15.6230378806227 | etot = -14.6249037424733 +855000 ekin = 0.403390043512858 | erot = 0.585690332509252 | epot = -15.6139841184645 | etot = -14.6249037424423 +856000 ekin = 0.398116166002726 | erot = 0.580042463525136 | epot = -15.6030623719571 | etot = -14.6249037424293 +857000 ekin = 0.390568016159967 | erot = 0.574915889724967 | epot = -15.5903876483136 | etot = -14.6249037424286 +858000 ekin = 0.380638245096081 | erot = 0.570361176880736 | epot = -15.5759031644054 | etot = -14.6249037424286 +859000 ekin = 0.368297168914653 | erot = 0.566367903415377 | epot = -15.5595688147452 | etot = -14.6249037424151 +860000 ekin = 0.353771484486348 | erot = 0.56289933566704 | epot = -15.5415745625316 | etot = -14.6249037423782 +861000 ekin = 0.337668189076058 | erot = 0.55992119051608 | epot = -15.522493121908 | etot = -14.6249037423159 +862000 ekin = 0.320982687534733 | erot = 0.55741511441171 | epot = -15.5033015441828 | etot = -14.6249037422364 +863000 ekin = 0.304965814691443 | erot = 0.555372641472256 | epot = -15.4852421983211 | etot = -14.6249037421574 +864000 ekin = 0.290872653003623 | erot = 0.553772082573975 | epot = -15.4695484776774 | etot = -14.6249037420998 +865000 ekin = 0.279660774249956 | erot = 0.552546988655193 | epot = -15.4571115049878 | etot = -14.6249037420826 +866000 ekin = 0.271730646599716 | erot = 0.551558423386406 | epot = -15.448192812101 | etot = -14.6249037421149 +867000 ekin = 0.266795961580917 | erot = 0.550582916186157 | epot = -15.44228261996 | etot = -14.624903742193 +868000 ekin = 0.263936467175858 | erot = 0.549323573880104 | epot = -15.4381637833559 | etot = -14.6249037422999 +869000 ekin = 0.261831470221839 | erot = 0.547444696243376 | epot = -15.4341799088748 | etot = -14.6249037424095 +870000 ekin = 0.259116433169107 | erot = 0.544622620095519 | epot = -15.4286427957584 | etot = -14.6249037424938 +871000 ekin = 0.25476611341807 | erot = 0.540599894777859 | epot = -15.4202697507262 | etot = -14.6249037425303 +872000 ekin = 0.248397230690975 | erot = 0.535228153627688 | epot = -15.4085291268279 | etot = -14.6249037425092 +873000 ekin = 0.240403953825284 | erot = 0.528487826572668 | epot = -15.3937955228335 | etot = -14.6249037424356 +874000 ekin = 0.23188412578265 | erot = 0.52047931782111 | epot = -15.3772671859324 | etot = -14.6249037423286 +875000 ekin = 0.224371090312889 | erot = 0.51138848970078 | epot = -15.3606633222303 | etot = -14.6249037422166 +876000 ekin = 0.219440883379249 | erot = 0.501436812694071 | epot = -15.3457814382023 | etot = -14.624903742129 +877000 ekin = 0.218302972735591 | erot = 0.490831150818216 | epot = -15.3340378656416 | etot = -14.6249037420878 +878000 ekin = 0.221492456262699 | erot = 0.479728387736622 | epot = -15.3261245861005 | etot = -14.6249037421012 +879000 ekin = 0.228756262274367 | erot = 0.468225594693664 | epot = -15.3218855991281 | etot = -14.6249037421601 +880000 ekin = 0.239169160088235 | erot = 0.456378166082075 | epot = -15.3204510684122 | etot = -14.6249037422419 +881000 ekin = 0.251443176614178 | erot = 0.444238659512956 | epot = -15.3205855784449 | etot = -14.6249037423178 +882000 ekin = 0.264330844663498 | erot = 0.431901289695958 | epot = -15.3211358767212 | etot = -14.6249037423617 +883000 ekin = 0.276992343361542 | erot = 0.419534292632451 | epot = -15.3214303783535 | etot = -14.6249037423595 +884000 ekin = 0.289210952362652 | erot = 0.407386172192625 | epot = -15.321500866868 | etot = -14.6249037423127 +885000 ekin = 0.301394205510712 | erot = 0.395760928443729 | epot = -15.3220588761924 | etot = -14.6249037422379 +886000 ekin = 0.314368599205627 | erot = 0.384968165379708 | epot = -15.3242405067466 | etot = -14.6249037421612 +887000 ekin = 0.329038341775269 | erot = 0.375262338090432 | epot = -15.3292044219761 | etot = -14.6249037421104 +888000 ekin = 0.3460151111552 | erot = 0.366788650327974 | epot = -15.337707503589 | etot = -14.6249037421058 +889000 ekin = 0.365329693883301 | erot = 0.359550947377142 | epot = -15.3497843834163 | etot = -14.6249037421559 +890000 ekin = 0.386310696217007 | erot = 0.353410826837943 | epot = -15.364625265308 | etot = -14.6249037422531 +891000 ekin = 0.40766808705505 | erot = 0.348119126036606 | epot = -15.3806909554677 | etot = -14.624903742376 +892000 ekin = 0.427761236103282 | erot = 0.343372786941987 | epot = -15.3960377655415 | etot = -14.6249037424963 +893000 ekin = 0.444977236019449 | erot = 0.33888352569265 | epot = -15.4087645042971 | etot = -14.624903742585 +894000 ekin = 0.458112158680458 | erot = 0.334441343917185 | epot = -15.4174572452192 | etot = -14.6249037426215 +895000 ekin = 0.466648008331883 | erot = 0.329956933565113 | epot = -15.4215086844963 | etot = -14.6249037425993 +896000 ekin = 0.470850232519732 | erot = 0.325472374552551 | epot = -15.4212263495988 | etot = -14.6249037425265 +897000 ekin = 0.471664510488006 | erot = 0.321137893833118 | epot = -15.4177061467451 | etot = -14.624903742424 +898000 ekin = 0.470447771985807 | erot = 0.317161282107798 | epot = -15.4125127964124 | etot = -14.6249037423188 +899000 ekin = 0.468609320535655 | erot = 0.313743247831532 | epot = -15.407256310605 | etot = -14.6249037422378 +900000 ekin = 0.467255363896805 | erot = 0.311015004595507 | epot = -15.403174110693 | etot = -14.6249037422007 +901000 ekin = 0.466923299456955 | erot = 0.308993431077898 | epot = -15.4008204727509 | etot = -14.624903742216 +902000 ekin = 0.467466399705958 | erot = 0.307564919774008 | epot = -15.3999350617591 | etot = -14.6249037422791 +903000 ekin = 0.468112799245358 | erot = 0.306502589385531 | epot = -15.3995191310034 | etot = -14.6249037423725 +904000 ekin = 0.467682260080958 | erot = 0.305513914729679 | epot = -15.398099917282 | etot = -14.6249037424714 +905000 ekin = 0.464906903208091 | erot = 0.304308207539486 | epot = -15.3941188532968 | etot = -14.6249037425492 +906000 ekin = 0.458775313350218 | erot = 0.302667437698602 | epot = -15.386346493633 | etot = -14.6249037425842 +907000 ekin = 0.448811106797068 | erot = 0.300501710925682 | epot = -15.3742165602888 | etot = -14.624903742566 +908000 ekin = 0.435212888278286 | erot = 0.297873922704326 | epot = -15.3579905534802 | etot = -14.6249037424976 +909000 ekin = 0.418821166578994 | erot = 0.294986492955548 | epot = -15.338711401929 | etot = -14.6249037423944 +910000 ekin = 0.400928155652122 | erot = 0.292134043124749 | epot = -15.3179659410565 | etot = -14.6249037422796 +911000 ekin = 0.382990731318649 | erot = 0.289635345607696 | epot = -15.2975298191034 | etot = -14.6249037421771 +912000 ekin = 0.366329155569864 | erot = 0.28776245704618 | epot = -15.2789953547216 | etot = -14.6249037421055 +913000 ekin = 0.351888443631227 | erot = 0.286683662572629 | epot = -15.2634758482788 | etot = -14.624903742075 +914000 ekin = 0.340111462795541 | erot = 0.286431278414487 | epot = -15.2514464832954 | etot = -14.6249037420854 +915000 ekin = 0.330936398540049 | erot = 0.286898247267082 | epot = -15.2427383879356 | etot = -14.6249037421284 +916000 ekin = 0.323899271601486 | erot = 0.287861143478391 | epot = -15.2366641572706 | etot = -14.6249037421907 +917000 ekin = 0.318302399047232 | erot = 0.289022784865087 | epot = -15.2322289261691 | etot = -14.6249037422568 +918000 ekin = 0.313403328231463 | erot = 0.290065205370856 | epot = -15.2283722759152 | etot = -14.6249037423129 +919000 ekin = 0.308582994046901 | erot = 0.290702987753991 | epot = -15.2241897241499 | etot = -14.624903742349 +920000 ekin = 0.303462620954368 | erot = 0.290727692025052 | epot = -15.2190940553399 | etot = -14.6249037423605 +921000 ekin = 0.297952758522196 | erot = 0.290036267627498 | epot = -15.2128927684978 | etot = -14.6249037423481 +922000 ekin = 0.29223232916649 | erot = 0.28863969692327 | epot = -15.2057757684075 | etot = -14.6249037423178 +923000 ekin = 0.286668877937277 | erot = 0.286652137103424 | epot = -15.1982247573193 | etot = -14.6249037422786 +924000 ekin = 0.28170186865761 | erot = 0.28426466875578 | epot = -15.1908702796539 | etot = -14.6249037422405 +925000 ekin = 0.277717553237222 | erot = 0.281710557645316 | epot = -15.1843318530947 | etot = -14.6249037422121 +926000 ekin = 0.274945509178671 | erot = 0.279230091666927 | epot = -15.1790793430443 | etot = -14.6249037421988 +927000 ekin = 0.273402631519431 | erot = 0.277042382113437 | epot = -15.1753487558338 | etot = -14.624903742201 +928000 ekin = 0.272900230271358 | erot = 0.275329232545622 | epot = -15.1731332050314 | etot = -14.6249037422144 +929000 ekin = 0.273115271901108 | erot = 0.274232799537457 | epot = -15.1722518136694 | etot = -14.6249037422308 +930000 ekin = 0.273710515356084 | erot = 0.273865029644295 | epot = -15.1724792872405 | etot = -14.6249037422402 +931000 ekin = 0.274474107140427 | erot = 0.274323617229163 | epot = -15.1737014666035 | etot = -14.6249037422339 +932000 ekin = 0.275440857683932 | erot = 0.275707340217243 | epot = -15.1760519401082 | etot = -14.624903742207 +933000 ekin = 0.276957575782685 | erot = 0.278123705988738 | epot = -15.1799850239326 | etot = -14.6249037421612 +934000 ekin = 0.279664435384645 | erot = 0.281683992543778 | epot = -15.186252170033 | etot = -14.6249037421046 +935000 ekin = 0.284382433297568 | erot = 0.286484503522986 | epot = -15.1957706788719 | etot = -14.6249037420513 +936000 ekin = 0.291920557580458 | erot = 0.292577187598382 | epot = -15.2094014871973 | etot = -14.6249037420184 +937000 ekin = 0.302840159170039 | erot = 0.299936553990847 | epot = -15.2276804551831 | etot = -14.6249037420222 +938000 ekin = 0.317231541763436 | erot = 0.308432066638964 | epot = -15.2505673504756 | etot = -14.6249037420732 +939000 ekin = 0.334562734704465 | erot = 0.317815317270747 | epot = -15.277281794148 | etot = -14.6249037421728 +940000 ekin = 0.35364952180483 | erot = 0.327729086105148 | epot = -15.3062823502215 | etot = -14.6249037423115 +941000 ekin = 0.372770367646405 | erot = 0.337741122003473 | epot = -15.3354152321199 | etot = -14.62490374247 +942000 ekin = 0.389915662531244 | erot = 0.34739974979893 | epot = -15.3622191549524 | etot = -14.6249037426222 +943000 ekin = 0.403126345738701 | erot = 0.356302369933728 | epot = -15.3843324584131 | etot = -14.6249037427407 +944000 ekin = 0.410851754405684 | erot = 0.364163156178504 | epot = -15.3999186533874 | etot = -14.6249037428032 +945000 ekin = 0.41224792095984 | erot = 0.370864511414023 | epot = -15.4080161751712 | etot = -14.6249037427973 +946000 ekin = 0.407348747779498 | erot = 0.376479254456982 | epot = -15.4087317449601 | etot = -14.6249037427236 +947000 ekin = 0.397071124216324 | erot = 0.381256899558077 | epot = -15.4032317663699 | etot = -14.6249037425955 +948000 ekin = 0.38305345572573 | erot = 0.385576026490354 | epot = -15.3935332246524 | etot = -14.6249037424363 +949000 ekin = 0.367364810069699 | erot = 0.389872987608877 | epot = -15.3821415399525 | etot = -14.624903742274 +950000 ekin = 0.352149150210297 | erot = 0.394562514442363 | epot = -15.3716154067876 | etot = -14.6249037421349 +951000 ekin = 0.339280178142264 | erot = 0.399966938640697 | epot = -15.364150858822 | etot = -14.6249037420391 +952000 ekin = 0.330096120378427 | erot = 0.406268489131276 | epot = -15.3612683515059 | etot = -14.6249037419962 +953000 ekin = 0.32526183166892 | erot = 0.413492937870355 | epot = -15.3636585115441 | etot = -14.6249037420048 +954000 ekin = 0.324774911928697 | erot = 0.421526046052984 | epot = -15.3712047000353 | etot = -14.6249037420537 +955000 ekin = 0.328098170458837 | erot = 0.430156858160225 | epot = -15.3831587707443 | etot = -14.6249037421253 +956000 ekin = 0.334370903123397 | erot = 0.439135698167057 | epot = -15.3984103434923 | etot = -14.6249037422019 +957000 ekin = 0.342633913360124 | erot = 0.44823123979963 | epot = -15.4157688954295 | etot = -14.6249037422697 +958000 ekin = 0.352004139469675 | erot = 0.457271615168161 | epot = -15.4341794969606 | etot = -14.6249037423228 +959000 ekin = 0.361755395785515 | erot = 0.466159587644429 | epot = -15.4528187257936 | etot = -14.6249037423637 +960000 ekin = 0.37129634840351 | erot = 0.474860087933521 | epot = -15.4710601787381 | etot = -14.624903742401 +961000 ekin = 0.380073790913227 | erot = 0.483367158176183 | epot = -15.4883446915346 | etot = -14.6249037424452 +962000 ekin = 0.387455548951145 | erot = 0.491663490522134 | epot = -15.5040227819764 | etot = -14.6249037425031 +963000 ekin = 0.392654097313064 | erot = 0.499687295633833 | epot = -15.5172451355218 | etot = -14.6249037425749 +964000 ekin = 0.394737939560465 | erot = 0.507318071997362 | epot = -15.52695975421 | etot = -14.6249037426522 +965000 ekin = 0.392748486468401 | erot = 0.514386334668901 | epot = -15.5320385638565 | etot = -14.6249037427192 +966000 ekin = 0.385905473254046 | erot = 0.520705106529118 | epot = -15.5315143225403 | etot = -14.6249037427571 +967000 ekin = 0.373852021646475 | erot = 0.526114369236053 | epot = -15.5248701336312 | etot = -14.6249037427486 +968000 ekin = 0.356869417136842 | erot = 0.530525868586128 | epot = -15.5122990284073 | etot = -14.6249037426844 +969000 ekin = 0.335986889835165 | erot = 0.533955228285004 | epot = -15.4948458606873 | etot = -14.6249037425671 +970000 ekin = 0.312927788673001 | erot = 0.536531428462375 | epot = -15.4743629595488 | etot = -14.6249037424134 +971000 ekin = 0.289872105907279 | erot = 0.538479668129898 | epot = -15.4532555162884 | etot = -14.6249037422512 +972000 ekin = 0.269070232406882 | erot = 0.5400808983618 | epot = -15.4340548728819 | etot = -14.6249037421133 +973000 ekin = 0.252397022945549 | erot = 0.54161782723096 | epot = -15.4189185922049 | etot = -14.6249037420284 +974000 ekin = 0.240964852822479 | erot = 0.543321042151966 | epot = -15.4091896369876 | etot = -14.6249037420132 +975000 ekin = 0.23490216482404 | erot = 0.545328986458525 | epot = -15.4051348933507 | etot = -14.6249037420682 +976000 ekin = 0.233353466621782 | erot = 0.547671994179659 | epot = -15.4059292029795 | etot = -14.6249037421781 +977000 ekin = 0.234692201089083 | erot = 0.550284513866881 | epot = -15.4098804572724 | etot = -14.6249037423164 +978000 ekin = 0.236887903180263 | erot = 0.553043053342472 | epot = -15.4148346989741 | etot = -14.6249037424514 +979000 ekin = 0.237945797131594 | erot = 0.555821040963433 | epot = -15.4186705806471 | etot = -14.6249037425521 +980000 ekin = 0.236334546963168 | erot = 0.558547250125055 | epot = -15.4197855396823 | etot = -14.6249037425941 +981000 ekin = 0.231322843924042 | erot = 0.561252158432646 | epot = -15.4174787449221 | etot = -14.6249037425654 +982000 ekin = 0.223154169544533 | erot = 0.564087592074629 | epot = -15.4121455040889 | etot = -14.6249037424697 +983000 ekin = 0.213008719539339 | erot = 0.567310103886669 | epot = -15.4052225657532 | etot = -14.6249037423272 +984000 ekin = 0.202740628548441 | erot = 0.571227590062575 | epot = -15.3988719607827 | etot = -14.6249037421716 +985000 ekin = 0.194435665154694 | erot = 0.576119771487871 | epot = -15.3954591786846 | etot = -14.624903742042 +986000 ekin = 0.189894304519126 | erot = 0.58215285815263 | epot = -15.3969509046435 | etot = -14.6249037419717 +987000 ekin = 0.190182835424942 | erot = 0.589313613953793 | epot = -15.4044001913571 | etot = -14.6249037419783 +988000 ekin = 0.195390213187374 | erot = 0.597385005524008 | epot = -15.4176789607685 | etot = -14.6249037420571 +989000 ekin = 0.204671362362343 | erot = 0.605974905403727 | epot = -15.4355500099486 | etot = -14.6249037421825 +990000 ekin = 0.216563394578633 | erot = 0.614593273597528 | epot = -15.4560604104923 | etot = -14.6249037423162 +991000 ekin = 0.229465191861939 | erot = 0.622757127490605 | epot = -15.477126061773 | etot = -14.6249037424204 +992000 ekin = 0.24211427112869 | erot = 0.630092599916922 | epot = -15.4971106135161 | etot = -14.6249037424704 +993000 ekin = 0.253902581479766 | erot = 0.636403793831493 | epot = -15.5152101177725 | etot = -14.6249037424612 +994000 ekin = 0.264939510335544 | erot = 0.641689105047928 | epot = -15.5315323577914 | etot = -14.6249037424079 +995000 ekin = 0.275864888578878 | erot = 0.646102898208469 | epot = -15.5468715291258 | etot = -14.6249037423384 +996000 ekin = 0.287497820769962 | erot = 0.649877086441122 | epot = -15.562278649495 | etot = -14.6249037422839 +997000 ekin = 0.300450307467282 | erot = 0.653227423573226 | epot = -15.578581473309 | etot = -14.6249037422685 +998000 ekin = 0.314829914377661 | erot = 0.656270894957595 | epot = -15.5960045516386 | etot = -14.6249037423033 +999000 ekin = 0.330110494517446 | erot = 0.658973630822486 | epot = -15.613987867725 | etot = -14.6249037423851 +1000000 ekin = 0.345190458651126 | erot = 0.66113833946702 | epot = -15.6312325406162 | etot = -14.624903742498 + 1000000 0.025569664 -1.5839232 0.020799898 -1.5286042 -3.5789082e-06 +Loop time of 30.1999 on 4 procs for 1000000 steps with 10 atoms + +Performance: 28609.339 tau/day, 33112.661 timesteps/s +96.4% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.90762 | 10.291 | 18.476 | 234.3 | 34.08 +Bond | 0.11783 | 0.39332 | 0.61914 | 34.0 | 1.30 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 2.8711 | 3.8042 | 4.7159 | 34.0 | 12.60 +Output | 2e-05 | 3.15e-05 | 3.6e-05 | 0.0 | 0.00 +Modify | 0.27052 | 1.1583 | 1.9428 | 63.9 | 3.84 +Other | | 14.55 | | | 48.19 + +Nlocal: 2.5 ave 5 max 0 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Nghost: 7.5 ave 10 max 5 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Neighs: 18.5 ave 35 max 0 min +Histogram: 1 0 1 0 0 0 0 0 1 1 + +Total # of neighbors = 74 +Ave neighs/atom = 7.4 +Ave special neighs/atom = 3.6 +Neighbor list builds = 0 +Dangerous builds = 0 + +#write_restart config.${number}.* +Total wall time: 0:00:30 diff --git a/examples/USER/eff/Be-solid/data.Be-solid b/examples/USER/eff/Be-solid/data.Be-solid index e13aebf738..aa2e0a00aa 100644 --- a/examples/USER/eff/Be-solid/data.Be-solid +++ b/examples/USER/eff/Be-solid/data.Be-solid @@ -12115,7 +12115,7 @@ Atoms 12099 2 0.000000 1 2.500000 5.740000 7.290779 1.756250 12100 2 0.000000 -1 2.500000 5.740000 7.290779 1.756250 12101 2 0.000000 1 2.500000 63.140000 5.965183 5.268750 -12102 2 0.000000 -1.000000 2.500000 63.140000 5.965183 5.268750 +12102 2 0.000000 -1 2.500000 63.140000 5.965183 5.268750 12103 2 0.000000 1 2.500000 1.148000 1.988394 5.268750 12104 2 0.000000 -1 2.500000 1.148000 1.988394 5.268750 12105 2 0.000000 1 2.500000 3.444000 3.313991 8.781250 @@ -12123,7 +12123,7 @@ Atoms 12107 2 0.000000 1 2.500000 5.740000 7.290779 8.781250 12108 2 0.000000 -1 2.500000 5.740000 7.290779 8.781250 12109 2 0.000000 1 2.500000 63.140000 5.965183 12.293750 -12110 2 0.000000 -1.000000 2.500000 63.140000 5.965183 12.293750 +12110 2 0.000000 -1 2.500000 63.140000 5.965183 12.293750 12111 2 0.000000 1 2.500000 1.148000 1.988394 12.293750 12112 2 0.000000 -1 2.500000 1.148000 1.988394 12.293750 12113 2 0.000000 1 2.500000 3.444000 3.313991 15.806250 @@ -12131,7 +12131,7 @@ Atoms 12115 2 0.000000 1 2.500000 5.740000 7.290779 15.806250 12116 2 0.000000 -1 2.500000 5.740000 7.290779 15.806250 12117 2 0.000000 1 2.500000 63.140000 5.965183 19.318750 -12118 2 0.000000 -1.000000 2.500000 63.140000 5.965183 19.318750 +12118 2 0.000000 -1 2.500000 63.140000 5.965183 19.318750 12119 2 0.000000 1 2.500000 1.148000 1.988394 19.318750 12120 2 0.000000 -1 2.500000 1.148000 1.988394 19.318750 12121 2 0.000000 1 2.500000 3.444000 3.313991 22.831250 @@ -12139,7 +12139,7 @@ Atoms 12123 2 0.000000 1 2.500000 5.740000 7.290779 22.831250 12124 2 0.000000 -1 2.500000 5.740000 7.290779 22.831250 12125 2 0.000000 1 2.500000 63.140000 5.965183 26.343750 -12126 2 0.000000 -1.000000 2.500000 63.140000 5.965183 26.343750 +12126 2 0.000000 -1 2.500000 63.140000 5.965183 26.343750 12127 2 0.000000 1 2.500000 1.148000 1.988394 26.343750 12128 2 0.000000 -1 2.500000 1.148000 1.988394 26.343750 12129 2 0.000000 1 2.500000 3.444000 3.313991 29.856250 @@ -12147,7 +12147,7 @@ Atoms 12131 2 0.000000 1 2.500000 5.740000 7.290779 29.856250 12132 2 0.000000 -1 2.500000 5.740000 7.290779 29.856250 12133 2 0.000000 1 2.500000 63.140000 5.965183 33.368750 -12134 2 0.000000 -1.000000 2.500000 63.140000 5.965183 33.368750 +12134 2 0.000000 -1 2.500000 63.140000 5.965183 33.368750 12135 2 0.000000 1 2.500000 1.148000 1.988394 33.368750 12136 2 0.000000 -1 2.500000 1.148000 1.988394 33.368750 12137 2 0.000000 1 2.500000 3.444000 3.313991 36.881250 @@ -12155,7 +12155,7 @@ Atoms 12139 2 0.000000 1 2.500000 5.740000 7.290779 36.881250 12140 2 0.000000 -1 2.500000 5.740000 7.290779 36.881250 12141 2 0.000000 1 2.500000 63.140000 5.965183 40.393750 -12142 2 0.000000 -1.000000 2.500000 63.140000 5.965183 40.393750 +12142 2 0.000000 -1 2.500000 63.140000 5.965183 40.393750 12143 2 0.000000 1 2.500000 1.148000 1.988394 40.393750 12144 2 0.000000 -1 2.500000 1.148000 1.988394 40.393750 12145 2 0.000000 1 2.500000 3.444000 3.313991 43.906250 @@ -12163,7 +12163,7 @@ Atoms 12147 2 0.000000 1 2.500000 5.740000 7.290779 43.906250 12148 2 0.000000 -1 2.500000 5.740000 7.290779 43.906250 12149 2 0.000000 1 2.500000 63.140000 5.965183 47.418750 -12150 2 0.000000 -1.000000 2.500000 63.140000 5.965183 47.418750 +12150 2 0.000000 -1 2.500000 63.140000 5.965183 47.418750 12151 2 0.000000 1 2.500000 1.148000 1.988394 47.418750 12152 2 0.000000 -1 2.500000 1.148000 1.988394 47.418750 12153 2 0.000000 1 2.500000 3.444000 3.313991 50.931250 @@ -12171,7 +12171,7 @@ Atoms 12155 2 0.000000 1 2.500000 5.740000 7.290779 50.931250 12156 2 0.000000 -1 2.500000 5.740000 7.290779 50.931250 12157 2 0.000000 1 2.500000 63.140000 5.965183 54.443750 -12158 2 0.000000 -1.000000 2.500000 63.140000 5.965183 54.443750 +12158 2 0.000000 -1 2.500000 63.140000 5.965183 54.443750 12159 2 0.000000 1 2.500000 1.148000 1.988394 54.443750 12160 2 0.000000 -1 2.500000 1.148000 1.988394 54.443750 12161 2 0.000000 1 2.500000 3.444000 3.313991 57.956250 @@ -12179,7 +12179,7 @@ Atoms 12163 2 0.000000 1 2.500000 5.740000 7.290779 57.956250 12164 2 0.000000 -1 2.500000 5.740000 7.290779 57.956250 12165 2 0.000000 1 2.500000 63.140000 5.965183 61.468750 -12166 2 0.000000 -1.000000 2.500000 63.140000 5.965183 61.468750 +12166 2 0.000000 -1 2.500000 63.140000 5.965183 61.468750 12167 2 0.000000 1 2.500000 1.148000 1.988394 61.468750 12168 2 0.000000 -1 2.500000 1.148000 1.988394 61.468750 12169 2 0.000000 1 2.500000 3.444000 11.267568 1.756250 @@ -12187,7 +12187,7 @@ Atoms 12171 2 0.000000 1 2.500000 5.740000 15.244357 1.756250 12172 2 0.000000 -1 2.500000 5.740000 15.244357 1.756250 12173 2 0.000000 1 2.500000 63.140000 13.918760 5.268750 -12174 2 0.000000 -1.000000 2.500000 63.140000 13.918760 5.268750 +12174 2 0.000000 -1 2.500000 63.140000 13.918760 5.268750 12175 2 0.000000 1 2.500000 1.148000 9.941972 5.268750 12176 2 0.000000 -1 2.500000 1.148000 9.941972 5.268750 12177 2 0.000000 1 2.500000 3.444000 11.267568 8.781250 @@ -12195,7 +12195,7 @@ Atoms 12179 2 0.000000 1 2.500000 5.740000 15.244357 8.781250 12180 2 0.000000 -1 2.500000 5.740000 15.244357 8.781250 12181 2 0.000000 1 2.500000 63.140000 13.918760 12.293750 -12182 2 0.000000 -1.000000 2.500000 63.140000 13.918760 12.293750 +12182 2 0.000000 -1 2.500000 63.140000 13.918760 12.293750 12183 2 0.000000 1 2.500000 1.148000 9.941972 12.293750 12184 2 0.000000 -1 2.500000 1.148000 9.941972 12.293750 12185 2 0.000000 1 2.500000 3.444000 11.267568 15.806250 @@ -12203,7 +12203,7 @@ Atoms 12187 2 0.000000 1 2.500000 5.740000 15.244357 15.806250 12188 2 0.000000 -1 2.500000 5.740000 15.244357 15.806250 12189 2 0.000000 1 2.500000 63.140000 13.918760 19.318750 -12190 2 0.000000 -1.000000 2.500000 63.140000 13.918760 19.318750 +12190 2 0.000000 -1 2.500000 63.140000 13.918760 19.318750 12191 2 0.000000 1 2.500000 1.148000 9.941972 19.318750 12192 2 0.000000 -1 2.500000 1.148000 9.941972 19.318750 12193 2 0.000000 1 2.500000 3.444000 11.267568 22.831250 @@ -12211,7 +12211,7 @@ Atoms 12195 2 0.000000 1 2.500000 5.740000 15.244357 22.831250 12196 2 0.000000 -1 2.500000 5.740000 15.244357 22.831250 12197 2 0.000000 1 2.500000 63.140000 13.918760 26.343750 -12198 2 0.000000 -1.000000 2.500000 63.140000 13.918760 26.343750 +12198 2 0.000000 -1 2.500000 63.140000 13.918760 26.343750 12199 2 0.000000 1 2.500000 1.148000 9.941972 26.343750 12200 2 0.000000 -1 2.500000 1.148000 9.941972 26.343750 12201 2 0.000000 1 2.500000 3.444000 11.267568 29.856250 @@ -12219,7 +12219,7 @@ Atoms 12203 2 0.000000 1 2.500000 5.740000 15.244357 29.856250 12204 2 0.000000 -1 2.500000 5.740000 15.244357 29.856250 12205 2 0.000000 1 2.500000 63.140000 13.918760 33.368750 -12206 2 0.000000 -1.000000 2.500000 63.140000 13.918760 33.368750 +12206 2 0.000000 -1 2.500000 63.140000 13.918760 33.368750 12207 2 0.000000 1 2.500000 1.148000 9.941972 33.368750 12208 2 0.000000 -1 2.500000 1.148000 9.941972 33.368750 12209 2 0.000000 1 2.500000 3.444000 11.267568 36.881250 @@ -12227,7 +12227,7 @@ Atoms 12211 2 0.000000 1 2.500000 5.740000 15.244357 36.881250 12212 2 0.000000 -1 2.500000 5.740000 15.244357 36.881250 12213 2 0.000000 1 2.500000 63.140000 13.918760 40.393750 -12214 2 0.000000 -1.000000 2.500000 63.140000 13.918760 40.393750 +12214 2 0.000000 -1 2.500000 63.140000 13.918760 40.393750 12215 2 0.000000 1 2.500000 1.148000 9.941972 40.393750 12216 2 0.000000 -1 2.500000 1.148000 9.941972 40.393750 12217 2 0.000000 1 2.500000 3.444000 11.267568 43.906250 @@ -12235,7 +12235,7 @@ Atoms 12219 2 0.000000 1 2.500000 5.740000 15.244357 43.906250 12220 2 0.000000 -1 2.500000 5.740000 15.244357 43.906250 12221 2 0.000000 1 2.500000 63.140000 13.918760 47.418750 -12222 2 0.000000 -1.000000 2.500000 63.140000 13.918760 47.418750 +12222 2 0.000000 -1 2.500000 63.140000 13.918760 47.418750 12223 2 0.000000 1 2.500000 1.148000 9.941972 47.418750 12224 2 0.000000 -1 2.500000 1.148000 9.941972 47.418750 12225 2 0.000000 1 2.500000 3.444000 11.267568 50.931250 @@ -12243,7 +12243,7 @@ Atoms 12227 2 0.000000 1 2.500000 5.740000 15.244357 50.931250 12228 2 0.000000 -1 2.500000 5.740000 15.244357 50.931250 12229 2 0.000000 1 2.500000 63.140000 13.918760 54.443750 -12230 2 0.000000 -1.000000 2.500000 63.140000 13.918760 54.443750 +12230 2 0.000000 -1 2.500000 63.140000 13.918760 54.443750 12231 2 0.000000 1 2.500000 1.148000 9.941972 54.443750 12232 2 0.000000 -1 2.500000 1.148000 9.941972 54.443750 12233 2 0.000000 1 2.500000 3.444000 11.267568 57.956250 @@ -12251,7 +12251,7 @@ Atoms 12235 2 0.000000 1 2.500000 5.740000 15.244357 57.956250 12236 2 0.000000 -1 2.500000 5.740000 15.244357 57.956250 12237 2 0.000000 1 2.500000 63.140000 13.918760 61.468750 -12238 2 0.000000 -1.000000 2.500000 63.140000 13.918760 61.468750 +12238 2 0.000000 -1 2.500000 63.140000 13.918760 61.468750 12239 2 0.000000 1 2.500000 1.148000 9.941972 61.468750 12240 2 0.000000 -1 2.500000 1.148000 9.941972 61.468750 12241 2 0.000000 1 2.500000 3.444000 19.221145 1.756250 @@ -12259,7 +12259,7 @@ Atoms 12243 2 0.000000 1 2.500000 5.740000 23.197934 1.756250 12244 2 0.000000 -1 2.500000 5.740000 23.197934 1.756250 12245 2 0.000000 1 2.500000 63.140000 21.872338 5.268750 -12246 2 0.000000 -1.000000 2.500000 63.140000 21.872338 5.268750 +12246 2 0.000000 -1 2.500000 63.140000 21.872338 5.268750 12247 2 0.000000 1 2.500000 1.148000 17.895549 5.268750 12248 2 0.000000 -1 2.500000 1.148000 17.895549 5.268750 12249 2 0.000000 1 2.500000 3.444000 19.221145 8.781250 @@ -12267,7 +12267,7 @@ Atoms 12251 2 0.000000 1 2.500000 5.740000 23.197934 8.781250 12252 2 0.000000 -1 2.500000 5.740000 23.197934 8.781250 12253 2 0.000000 1 2.500000 63.140000 21.872338 12.293750 -12254 2 0.000000 -1.000000 2.500000 63.140000 21.872338 12.293750 +12254 2 0.000000 -1 2.500000 63.140000 21.872338 12.293750 12255 2 0.000000 1 2.500000 1.148000 17.895549 12.293750 12256 2 0.000000 -1 2.500000 1.148000 17.895549 12.293750 12257 2 0.000000 1 2.500000 3.444000 19.221145 15.806250 @@ -12275,7 +12275,7 @@ Atoms 12259 2 0.000000 1 2.500000 5.740000 23.197934 15.806250 12260 2 0.000000 -1 2.500000 5.740000 23.197934 15.806250 12261 2 0.000000 1 2.500000 63.140000 21.872338 19.318750 -12262 2 0.000000 -1.000000 2.500000 63.140000 21.872338 19.318750 +12262 2 0.000000 -1 2.500000 63.140000 21.872338 19.318750 12263 2 0.000000 1 2.500000 1.148000 17.895549 19.318750 12264 2 0.000000 -1 2.500000 1.148000 17.895549 19.318750 12265 2 0.000000 1 2.500000 3.444000 19.221145 22.831250 @@ -12283,7 +12283,7 @@ Atoms 12267 2 0.000000 1 2.500000 5.740000 23.197934 22.831250 12268 2 0.000000 -1 2.500000 5.740000 23.197934 22.831250 12269 2 0.000000 1 2.500000 63.140000 21.872338 26.343750 -12270 2 0.000000 -1.000000 2.500000 63.140000 21.872338 26.343750 +12270 2 0.000000 -1 2.500000 63.140000 21.872338 26.343750 12271 2 0.000000 1 2.500000 1.148000 17.895549 26.343750 12272 2 0.000000 -1 2.500000 1.148000 17.895549 26.343750 12273 2 0.000000 1 2.500000 3.444000 19.221145 29.856250 @@ -12291,7 +12291,7 @@ Atoms 12275 2 0.000000 1 2.500000 5.740000 23.197934 29.856250 12276 2 0.000000 -1 2.500000 5.740000 23.197934 29.856250 12277 2 0.000000 1 2.500000 63.140000 21.872338 33.368750 -12278 2 0.000000 -1.000000 2.500000 63.140000 21.872338 33.368750 +12278 2 0.000000 -1 2.500000 63.140000 21.872338 33.368750 12279 2 0.000000 1 2.500000 1.148000 17.895549 33.368750 12280 2 0.000000 -1 2.500000 1.148000 17.895549 33.368750 12281 2 0.000000 1 2.500000 3.444000 19.221145 36.881250 @@ -12299,7 +12299,7 @@ Atoms 12283 2 0.000000 1 2.500000 5.740000 23.197934 36.881250 12284 2 0.000000 -1 2.500000 5.740000 23.197934 36.881250 12285 2 0.000000 1 2.500000 63.140000 21.872338 40.393750 -12286 2 0.000000 -1.000000 2.500000 63.140000 21.872338 40.393750 +12286 2 0.000000 -1 2.500000 63.140000 21.872338 40.393750 12287 2 0.000000 1 2.500000 1.148000 17.895549 40.393750 12288 2 0.000000 -1 2.500000 1.148000 17.895549 40.393750 12289 2 0.000000 1 2.500000 3.444000 19.221145 43.906250 @@ -12307,7 +12307,7 @@ Atoms 12291 2 0.000000 1 2.500000 5.740000 23.197934 43.906250 12292 2 0.000000 -1 2.500000 5.740000 23.197934 43.906250 12293 2 0.000000 1 2.500000 63.140000 21.872338 47.418750 -12294 2 0.000000 -1.000000 2.500000 63.140000 21.872338 47.418750 +12294 2 0.000000 -1 2.500000 63.140000 21.872338 47.418750 12295 2 0.000000 1 2.500000 1.148000 17.895549 47.418750 12296 2 0.000000 -1 2.500000 1.148000 17.895549 47.418750 12297 2 0.000000 1 2.500000 3.444000 19.221145 50.931250 @@ -12315,7 +12315,7 @@ Atoms 12299 2 0.000000 1 2.500000 5.740000 23.197934 50.931250 12300 2 0.000000 -1 2.500000 5.740000 23.197934 50.931250 12301 2 0.000000 1 2.500000 63.140000 21.872338 54.443750 -12302 2 0.000000 -1.000000 2.500000 63.140000 21.872338 54.443750 +12302 2 0.000000 -1 2.500000 63.140000 21.872338 54.443750 12303 2 0.000000 1 2.500000 1.148000 17.895549 54.443750 12304 2 0.000000 -1 2.500000 1.148000 17.895549 54.443750 12305 2 0.000000 1 2.500000 3.444000 19.221145 57.956250 @@ -12323,7 +12323,7 @@ Atoms 12307 2 0.000000 1 2.500000 5.740000 23.197934 57.956250 12308 2 0.000000 -1 2.500000 5.740000 23.197934 57.956250 12309 2 0.000000 1 2.500000 63.140000 21.872338 61.468750 -12310 2 0.000000 -1.000000 2.500000 63.140000 21.872338 61.468750 +12310 2 0.000000 -1 2.500000 63.140000 21.872338 61.468750 12311 2 0.000000 1 2.500000 1.148000 17.895549 61.468750 12312 2 0.000000 -1 2.500000 1.148000 17.895549 61.468750 12313 2 0.000000 1 2.500000 3.444000 27.174722 1.756250 @@ -12331,7 +12331,7 @@ Atoms 12315 2 0.000000 1 2.500000 5.740000 31.151511 1.756250 12316 2 0.000000 -1 2.500000 5.740000 31.151511 1.756250 12317 2 0.000000 1 2.500000 63.140000 29.825915 5.268750 -12318 2 0.000000 -1.000000 2.500000 63.140000 29.825915 5.268750 +12318 2 0.000000 -1 2.500000 63.140000 29.825915 5.268750 12319 2 0.000000 1 2.500000 1.148000 25.849126 5.268750 12320 2 0.000000 -1 2.500000 1.148000 25.849126 5.268750 12321 2 0.000000 1 2.500000 3.444000 27.174722 8.781250 @@ -12339,7 +12339,7 @@ Atoms 12323 2 0.000000 1 2.500000 5.740000 31.151511 8.781250 12324 2 0.000000 -1 2.500000 5.740000 31.151511 8.781250 12325 2 0.000000 1 2.500000 63.140000 29.825915 12.293750 -12326 2 0.000000 -1.000000 2.500000 63.140000 29.825915 12.293750 +12326 2 0.000000 -1 2.500000 63.140000 29.825915 12.293750 12327 2 0.000000 1 2.500000 1.148000 25.849126 12.293750 12328 2 0.000000 -1 2.500000 1.148000 25.849126 12.293750 12329 2 0.000000 1 2.500000 3.444000 27.174722 15.806250 @@ -12347,7 +12347,7 @@ Atoms 12331 2 0.000000 1 2.500000 5.740000 31.151511 15.806250 12332 2 0.000000 -1 2.500000 5.740000 31.151511 15.806250 12333 2 0.000000 1 2.500000 63.140000 29.825915 19.318750 -12334 2 0.000000 -1.000000 2.500000 63.140000 29.825915 19.318750 +12334 2 0.000000 -1 2.500000 63.140000 29.825915 19.318750 12335 2 0.000000 1 2.500000 1.148000 25.849126 19.318750 12336 2 0.000000 -1 2.500000 1.148000 25.849126 19.318750 12337 2 0.000000 1 2.500000 3.444000 27.174722 22.831250 @@ -12355,7 +12355,7 @@ Atoms 12339 2 0.000000 1 2.500000 5.740000 31.151511 22.831250 12340 2 0.000000 -1 2.500000 5.740000 31.151511 22.831250 12341 2 0.000000 1 2.500000 63.140000 29.825915 26.343750 -12342 2 0.000000 -1.000000 2.500000 63.140000 29.825915 26.343750 +12342 2 0.000000 -1 2.500000 63.140000 29.825915 26.343750 12343 2 0.000000 1 2.500000 1.148000 25.849126 26.343750 12344 2 0.000000 -1 2.500000 1.148000 25.849126 26.343750 12345 2 0.000000 1 2.500000 3.444000 27.174722 29.856250 @@ -12363,7 +12363,7 @@ Atoms 12347 2 0.000000 1 2.500000 5.740000 31.151511 29.856250 12348 2 0.000000 -1 2.500000 5.740000 31.151511 29.856250 12349 2 0.000000 1 2.500000 63.140000 29.825915 33.368750 -12350 2 0.000000 -1.000000 2.500000 63.140000 29.825915 33.368750 +12350 2 0.000000 -1 2.500000 63.140000 29.825915 33.368750 12351 2 0.000000 1 2.500000 1.148000 25.849126 33.368750 12352 2 0.000000 -1 2.500000 1.148000 25.849126 33.368750 12353 2 0.000000 1 2.500000 3.444000 27.174722 36.881250 @@ -12371,7 +12371,7 @@ Atoms 12355 2 0.000000 1 2.500000 5.740000 31.151511 36.881250 12356 2 0.000000 -1 2.500000 5.740000 31.151511 36.881250 12357 2 0.000000 1 2.500000 63.140000 29.825915 40.393750 -12358 2 0.000000 -1.000000 2.500000 63.140000 29.825915 40.393750 +12358 2 0.000000 -1 2.500000 63.140000 29.825915 40.393750 12359 2 0.000000 1 2.500000 1.148000 25.849126 40.393750 12360 2 0.000000 -1 2.500000 1.148000 25.849126 40.393750 12361 2 0.000000 1 2.500000 3.444000 27.174722 43.906250 @@ -12379,7 +12379,7 @@ Atoms 12363 2 0.000000 1 2.500000 5.740000 31.151511 43.906250 12364 2 0.000000 -1 2.500000 5.740000 31.151511 43.906250 12365 2 0.000000 1 2.500000 63.140000 29.825915 47.418750 -12366 2 0.000000 -1.000000 2.500000 63.140000 29.825915 47.418750 +12366 2 0.000000 -1 2.500000 63.140000 29.825915 47.418750 12367 2 0.000000 1 2.500000 1.148000 25.849126 47.418750 12368 2 0.000000 -1 2.500000 1.148000 25.849126 47.418750 12369 2 0.000000 1 2.500000 3.444000 27.174722 50.931250 @@ -12387,7 +12387,7 @@ Atoms 12371 2 0.000000 1 2.500000 5.740000 31.151511 50.931250 12372 2 0.000000 -1 2.500000 5.740000 31.151511 50.931250 12373 2 0.000000 1 2.500000 63.140000 29.825915 54.443750 -12374 2 0.000000 -1.000000 2.500000 63.140000 29.825915 54.443750 +12374 2 0.000000 -1 2.500000 63.140000 29.825915 54.443750 12375 2 0.000000 1 2.500000 1.148000 25.849126 54.443750 12376 2 0.000000 -1 2.500000 1.148000 25.849126 54.443750 12377 2 0.000000 1 2.500000 3.444000 27.174722 57.956250 @@ -12395,7 +12395,7 @@ Atoms 12379 2 0.000000 1 2.500000 5.740000 31.151511 57.956250 12380 2 0.000000 -1 2.500000 5.740000 31.151511 57.956250 12381 2 0.000000 1 2.500000 63.140000 29.825915 61.468750 -12382 2 0.000000 -1.000000 2.500000 63.140000 29.825915 61.468750 +12382 2 0.000000 -1 2.500000 63.140000 29.825915 61.468750 12383 2 0.000000 1 2.500000 1.148000 25.849126 61.468750 12384 2 0.000000 -1 2.500000 1.148000 25.849126 61.468750 12385 2 0.000000 1 2.500000 3.444000 35.128300 1.756250 @@ -12403,7 +12403,7 @@ Atoms 12387 2 0.000000 1 2.500000 5.740000 39.105088 1.756250 12388 2 0.000000 -1 2.500000 5.740000 39.105088 1.756250 12389 2 0.000000 1 2.500000 63.140000 37.779492 5.268750 -12390 2 0.000000 -1.000000 2.500000 63.140000 37.779492 5.268750 +12390 2 0.000000 -1 2.500000 63.140000 37.779492 5.268750 12391 2 0.000000 1 2.500000 1.148000 33.802704 5.268750 12392 2 0.000000 -1 2.500000 1.148000 33.802704 5.268750 12393 2 0.000000 1 2.500000 3.444000 35.128300 8.781250 @@ -12411,7 +12411,7 @@ Atoms 12395 2 0.000000 1 2.500000 5.740000 39.105088 8.781250 12396 2 0.000000 -1 2.500000 5.740000 39.105088 8.781250 12397 2 0.000000 1 2.500000 63.140000 37.779492 12.293750 -12398 2 0.000000 -1.000000 2.500000 63.140000 37.779492 12.293750 +12398 2 0.000000 -1 2.500000 63.140000 37.779492 12.293750 12399 2 0.000000 1 2.500000 1.148000 33.802704 12.293750 12400 2 0.000000 -1 2.500000 1.148000 33.802704 12.293750 12401 2 0.000000 1 2.500000 3.444000 35.128300 15.806250 @@ -12419,7 +12419,7 @@ Atoms 12403 2 0.000000 1 2.500000 5.740000 39.105088 15.806250 12404 2 0.000000 -1 2.500000 5.740000 39.105088 15.806250 12405 2 0.000000 1 2.500000 63.140000 37.779492 19.318750 -12406 2 0.000000 -1.000000 2.500000 63.140000 37.779492 19.318750 +12406 2 0.000000 -1 2.500000 63.140000 37.779492 19.318750 12407 2 0.000000 1 2.500000 1.148000 33.802704 19.318750 12408 2 0.000000 -1 2.500000 1.148000 33.802704 19.318750 12409 2 0.000000 1 2.500000 3.444000 35.128300 22.831250 @@ -12427,7 +12427,7 @@ Atoms 12411 2 0.000000 1 2.500000 5.740000 39.105088 22.831250 12412 2 0.000000 -1 2.500000 5.740000 39.105088 22.831250 12413 2 0.000000 1 2.500000 63.140000 37.779492 26.343750 -12414 2 0.000000 -1.000000 2.500000 63.140000 37.779492 26.343750 +12414 2 0.000000 -1 2.500000 63.140000 37.779492 26.343750 12415 2 0.000000 1 2.500000 1.148000 33.802704 26.343750 12416 2 0.000000 -1 2.500000 1.148000 33.802704 26.343750 12417 2 0.000000 1 2.500000 3.444000 35.128300 29.856250 @@ -12435,7 +12435,7 @@ Atoms 12419 2 0.000000 1 2.500000 5.740000 39.105088 29.856250 12420 2 0.000000 -1 2.500000 5.740000 39.105088 29.856250 12421 2 0.000000 1 2.500000 63.140000 37.779492 33.368750 -12422 2 0.000000 -1.000000 2.500000 63.140000 37.779492 33.368750 +12422 2 0.000000 -1 2.500000 63.140000 37.779492 33.368750 12423 2 0.000000 1 2.500000 1.148000 33.802704 33.368750 12424 2 0.000000 -1 2.500000 1.148000 33.802704 33.368750 12425 2 0.000000 1 2.500000 3.444000 35.128300 36.881250 @@ -12443,7 +12443,7 @@ Atoms 12427 2 0.000000 1 2.500000 5.740000 39.105088 36.881250 12428 2 0.000000 -1 2.500000 5.740000 39.105088 36.881250 12429 2 0.000000 1 2.500000 63.140000 37.779492 40.393750 -12430 2 0.000000 -1.000000 2.500000 63.140000 37.779492 40.393750 +12430 2 0.000000 -1 2.500000 63.140000 37.779492 40.393750 12431 2 0.000000 1 2.500000 1.148000 33.802704 40.393750 12432 2 0.000000 -1 2.500000 1.148000 33.802704 40.393750 12433 2 0.000000 1 2.500000 3.444000 35.128300 43.906250 @@ -12451,7 +12451,7 @@ Atoms 12435 2 0.000000 1 2.500000 5.740000 39.105088 43.906250 12436 2 0.000000 -1 2.500000 5.740000 39.105088 43.906250 12437 2 0.000000 1 2.500000 63.140000 37.779492 47.418750 -12438 2 0.000000 -1.000000 2.500000 63.140000 37.779492 47.418750 +12438 2 0.000000 -1 2.500000 63.140000 37.779492 47.418750 12439 2 0.000000 1 2.500000 1.148000 33.802704 47.418750 12440 2 0.000000 -1 2.500000 1.148000 33.802704 47.418750 12441 2 0.000000 1 2.500000 3.444000 35.128300 50.931250 @@ -12459,7 +12459,7 @@ Atoms 12443 2 0.000000 1 2.500000 5.740000 39.105088 50.931250 12444 2 0.000000 -1 2.500000 5.740000 39.105088 50.931250 12445 2 0.000000 1 2.500000 63.140000 37.779492 54.443750 -12446 2 0.000000 -1.000000 2.500000 63.140000 37.779492 54.443750 +12446 2 0.000000 -1 2.500000 63.140000 37.779492 54.443750 12447 2 0.000000 1 2.500000 1.148000 33.802704 54.443750 12448 2 0.000000 -1 2.500000 1.148000 33.802704 54.443750 12449 2 0.000000 1 2.500000 3.444000 35.128300 57.956250 @@ -12467,7 +12467,7 @@ Atoms 12451 2 0.000000 1 2.500000 5.740000 39.105088 57.956250 12452 2 0.000000 -1 2.500000 5.740000 39.105088 57.956250 12453 2 0.000000 1 2.500000 63.140000 37.779492 61.468750 -12454 2 0.000000 -1.000000 2.500000 63.140000 37.779492 61.468750 +12454 2 0.000000 -1 2.500000 63.140000 37.779492 61.468750 12455 2 0.000000 1 2.500000 1.148000 33.802704 61.468750 12456 2 0.000000 -1 2.500000 1.148000 33.802704 61.468750 12457 2 0.000000 1 2.500000 3.444000 43.081877 1.756250 @@ -12475,7 +12475,7 @@ Atoms 12459 2 0.000000 1 2.500000 5.740000 47.058666 1.756250 12460 2 0.000000 -1 2.500000 5.740000 47.058666 1.756250 12461 2 0.000000 1 2.500000 63.140000 45.733070 5.268750 -12462 2 0.000000 -1.000000 2.500000 63.140000 45.733070 5.268750 +12462 2 0.000000 -1 2.500000 63.140000 45.733070 5.268750 12463 2 0.000000 1 2.500000 1.148000 41.756281 5.268750 12464 2 0.000000 -1 2.500000 1.148000 41.756281 5.268750 12465 2 0.000000 1 2.500000 3.444000 43.081877 8.781250 @@ -12483,7 +12483,7 @@ Atoms 12467 2 0.000000 1 2.500000 5.740000 47.058666 8.781250 12468 2 0.000000 -1 2.500000 5.740000 47.058666 8.781250 12469 2 0.000000 1 2.500000 63.140000 45.733070 12.293750 -12470 2 0.000000 -1.000000 2.500000 63.140000 45.733070 12.293750 +12470 2 0.000000 -1 2.500000 63.140000 45.733070 12.293750 12471 2 0.000000 1 2.500000 1.148000 41.756281 12.293750 12472 2 0.000000 -1 2.500000 1.148000 41.756281 12.293750 12473 2 0.000000 1 2.500000 3.444000 43.081877 15.806250 @@ -12491,7 +12491,7 @@ Atoms 12475 2 0.000000 1 2.500000 5.740000 47.058666 15.806250 12476 2 0.000000 -1 2.500000 5.740000 47.058666 15.806250 12477 2 0.000000 1 2.500000 63.140000 45.733070 19.318750 -12478 2 0.000000 -1.000000 2.500000 63.140000 45.733070 19.318750 +12478 2 0.000000 -1 2.500000 63.140000 45.733070 19.318750 12479 2 0.000000 1 2.500000 1.148000 41.756281 19.318750 12480 2 0.000000 -1 2.500000 1.148000 41.756281 19.318750 12481 2 0.000000 1 2.500000 3.444000 43.081877 22.831250 @@ -12499,7 +12499,7 @@ Atoms 12483 2 0.000000 1 2.500000 5.740000 47.058666 22.831250 12484 2 0.000000 -1 2.500000 5.740000 47.058666 22.831250 12485 2 0.000000 1 2.500000 63.140000 45.733070 26.343750 -12486 2 0.000000 -1.000000 2.500000 63.140000 45.733070 26.343750 +12486 2 0.000000 -1 2.500000 63.140000 45.733070 26.343750 12487 2 0.000000 1 2.500000 1.148000 41.756281 26.343750 12488 2 0.000000 -1 2.500000 1.148000 41.756281 26.343750 12489 2 0.000000 1 2.500000 3.444000 43.081877 29.856250 @@ -12507,7 +12507,7 @@ Atoms 12491 2 0.000000 1 2.500000 5.740000 47.058666 29.856250 12492 2 0.000000 -1 2.500000 5.740000 47.058666 29.856250 12493 2 0.000000 1 2.500000 63.140000 45.733070 33.368750 -12494 2 0.000000 -1.000000 2.500000 63.140000 45.733070 33.368750 +12494 2 0.000000 -1 2.500000 63.140000 45.733070 33.368750 12495 2 0.000000 1 2.500000 1.148000 41.756281 33.368750 12496 2 0.000000 -1 2.500000 1.148000 41.756281 33.368750 12497 2 0.000000 1 2.500000 3.444000 43.081877 36.881250 @@ -12515,7 +12515,7 @@ Atoms 12499 2 0.000000 1 2.500000 5.740000 47.058666 36.881250 12500 2 0.000000 -1 2.500000 5.740000 47.058666 36.881250 12501 2 0.000000 1 2.500000 63.140000 45.733070 40.393750 -12502 2 0.000000 -1.000000 2.500000 63.140000 45.733070 40.393750 +12502 2 0.000000 -1 2.500000 63.140000 45.733070 40.393750 12503 2 0.000000 1 2.500000 1.148000 41.756281 40.393750 12504 2 0.000000 -1 2.500000 1.148000 41.756281 40.393750 12505 2 0.000000 1 2.500000 3.444000 43.081877 43.906250 @@ -12523,7 +12523,7 @@ Atoms 12507 2 0.000000 1 2.500000 5.740000 47.058666 43.906250 12508 2 0.000000 -1 2.500000 5.740000 47.058666 43.906250 12509 2 0.000000 1 2.500000 63.140000 45.733070 47.418750 -12510 2 0.000000 -1.000000 2.500000 63.140000 45.733070 47.418750 +12510 2 0.000000 -1 2.500000 63.140000 45.733070 47.418750 12511 2 0.000000 1 2.500000 1.148000 41.756281 47.418750 12512 2 0.000000 -1 2.500000 1.148000 41.756281 47.418750 12513 2 0.000000 1 2.500000 3.444000 43.081877 50.931250 @@ -12531,7 +12531,7 @@ Atoms 12515 2 0.000000 1 2.500000 5.740000 47.058666 50.931250 12516 2 0.000000 -1 2.500000 5.740000 47.058666 50.931250 12517 2 0.000000 1 2.500000 63.140000 45.733070 54.443750 -12518 2 0.000000 -1.000000 2.500000 63.140000 45.733070 54.443750 +12518 2 0.000000 -1 2.500000 63.140000 45.733070 54.443750 12519 2 0.000000 1 2.500000 1.148000 41.756281 54.443750 12520 2 0.000000 -1 2.500000 1.148000 41.756281 54.443750 12521 2 0.000000 1 2.500000 3.444000 43.081877 57.956250 @@ -12539,7 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-12571,7 +12571,7 @@ Atoms 12555 2 0.000000 1 2.500000 5.740000 55.012243 22.831250 12556 2 0.000000 -1 2.500000 5.740000 55.012243 22.831250 12557 2 0.000000 1 2.500000 63.140000 53.686647 26.343750 -12558 2 0.000000 -1.000000 2.500000 63.140000 53.686647 26.343750 +12558 2 0.000000 -1 2.500000 63.140000 53.686647 26.343750 12559 2 0.000000 1 2.500000 1.148000 49.709858 26.343750 12560 2 0.000000 -1 2.500000 1.148000 49.709858 26.343750 12561 2 0.000000 1 2.500000 3.444000 51.035454 29.856250 @@ -12579,7 +12579,7 @@ Atoms 12563 2 0.000000 1 2.500000 5.740000 55.012243 29.856250 12564 2 0.000000 -1 2.500000 5.740000 55.012243 29.856250 12565 2 0.000000 1 2.500000 63.140000 53.686647 33.368750 -12566 2 0.000000 -1.000000 2.500000 63.140000 53.686647 33.368750 +12566 2 0.000000 -1 2.500000 63.140000 53.686647 33.368750 12567 2 0.000000 1 2.500000 1.148000 49.709858 33.368750 12568 2 0.000000 -1 2.500000 1.148000 49.709858 33.368750 12569 2 0.000000 1 2.500000 3.444000 51.035454 36.881250 @@ -12587,7 +12587,7 @@ Atoms 12571 2 0.000000 1 2.500000 5.740000 55.012243 36.881250 12572 2 0.000000 -1 2.500000 5.740000 55.012243 36.881250 12573 2 0.000000 1 2.500000 63.140000 53.686647 40.393750 -12574 2 0.000000 -1.000000 2.500000 63.140000 53.686647 40.393750 +12574 2 0.000000 -1 2.500000 63.140000 53.686647 40.393750 12575 2 0.000000 1 2.500000 1.148000 49.709858 40.393750 12576 2 0.000000 -1 2.500000 1.148000 49.709858 40.393750 12577 2 0.000000 1 2.500000 3.444000 51.035454 43.906250 @@ -12595,7 +12595,7 @@ Atoms 12579 2 0.000000 1 2.500000 5.740000 55.012243 43.906250 12580 2 0.000000 -1 2.500000 5.740000 55.012243 43.906250 12581 2 0.000000 1 2.500000 63.140000 53.686647 47.418750 -12582 2 0.000000 -1.000000 2.500000 63.140000 53.686647 47.418750 +12582 2 0.000000 -1 2.500000 63.140000 53.686647 47.418750 12583 2 0.000000 1 2.500000 1.148000 49.709858 47.418750 12584 2 0.000000 -1 2.500000 1.148000 49.709858 47.418750 12585 2 0.000000 1 2.500000 3.444000 51.035454 50.931250 @@ -12603,7 +12603,7 @@ Atoms 12587 2 0.000000 1 2.500000 5.740000 55.012243 50.931250 12588 2 0.000000 -1 2.500000 5.740000 55.012243 50.931250 12589 2 0.000000 1 2.500000 63.140000 53.686647 54.443750 -12590 2 0.000000 -1.000000 2.500000 63.140000 53.686647 54.443750 +12590 2 0.000000 -1 2.500000 63.140000 53.686647 54.443750 12591 2 0.000000 1 2.500000 1.148000 49.709858 54.443750 12592 2 0.000000 -1 2.500000 1.148000 49.709858 54.443750 12593 2 0.000000 1 2.500000 3.444000 51.035454 57.956250 @@ -12611,7 +12611,7 @@ Atoms 12595 2 0.000000 1 2.500000 5.740000 55.012243 57.956250 12596 2 0.000000 -1 2.500000 5.740000 55.012243 57.956250 12597 2 0.000000 1 2.500000 63.140000 53.686647 61.468750 -12598 2 0.000000 -1.000000 2.500000 63.140000 53.686647 61.468750 +12598 2 0.000000 -1 2.500000 63.140000 53.686647 61.468750 12599 2 0.000000 1 2.500000 1.148000 49.709858 61.468750 12600 2 0.000000 -1 2.500000 1.148000 49.709858 61.468750 12601 2 0.000000 1 2.500000 3.444000 58.989032 1.756250 @@ -12619,7 +12619,7 @@ Atoms 12603 2 0.000000 1 2.500000 5.740000 62.965820 1.756250 12604 2 0.000000 -1 2.500000 5.740000 62.965820 1.756250 12605 2 0.000000 1 2.500000 63.140000 61.640224 5.268750 -12606 2 0.000000 -1.000000 2.500000 63.140000 61.640224 5.268750 +12606 2 0.000000 -1 2.500000 63.140000 61.640224 5.268750 12607 2 0.000000 1 2.500000 1.148000 57.663435 5.268750 12608 2 0.000000 -1 2.500000 1.148000 57.663435 5.268750 12609 2 0.000000 1 2.500000 3.444000 58.989032 8.781250 @@ -12627,7 +12627,7 @@ Atoms 12611 2 0.000000 1 2.500000 5.740000 62.965820 8.781250 12612 2 0.000000 -1 2.500000 5.740000 62.965820 8.781250 12613 2 0.000000 1 2.500000 63.140000 61.640224 12.293750 -12614 2 0.000000 -1.000000 2.500000 63.140000 61.640224 12.293750 +12614 2 0.000000 -1 2.500000 63.140000 61.640224 12.293750 12615 2 0.000000 1 2.500000 1.148000 57.663435 12.293750 12616 2 0.000000 -1 2.500000 1.148000 57.663435 12.293750 12617 2 0.000000 1 2.500000 3.444000 58.989032 15.806250 @@ -12635,7 +12635,7 @@ Atoms 12619 2 0.000000 1 2.500000 5.740000 62.965820 15.806250 12620 2 0.000000 -1 2.500000 5.740000 62.965820 15.806250 12621 2 0.000000 1 2.500000 63.140000 61.640224 19.318750 -12622 2 0.000000 -1.000000 2.500000 63.140000 61.640224 19.318750 +12622 2 0.000000 -1 2.500000 63.140000 61.640224 19.318750 12623 2 0.000000 1 2.500000 1.148000 57.663435 19.318750 12624 2 0.000000 -1 2.500000 1.148000 57.663435 19.318750 12625 2 0.000000 1 2.500000 3.444000 58.989032 22.831250 @@ -12643,7 +12643,7 @@ Atoms 12627 2 0.000000 1 2.500000 5.740000 62.965820 22.831250 12628 2 0.000000 -1 2.500000 5.740000 62.965820 22.831250 12629 2 0.000000 1 2.500000 63.140000 61.640224 26.343750 -12630 2 0.000000 -1.000000 2.500000 63.140000 61.640224 26.343750 +12630 2 0.000000 -1 2.500000 63.140000 61.640224 26.343750 12631 2 0.000000 1 2.500000 1.148000 57.663435 26.343750 12632 2 0.000000 -1 2.500000 1.148000 57.663435 26.343750 12633 2 0.000000 1 2.500000 3.444000 58.989032 29.856250 @@ -12651,7 +12651,7 @@ Atoms 12635 2 0.000000 1 2.500000 5.740000 62.965820 29.856250 12636 2 0.000000 -1 2.500000 5.740000 62.965820 29.856250 12637 2 0.000000 1 2.500000 63.140000 61.640224 33.368750 -12638 2 0.000000 -1.000000 2.500000 63.140000 61.640224 33.368750 +12638 2 0.000000 -1 2.500000 63.140000 61.640224 33.368750 12639 2 0.000000 1 2.500000 1.148000 57.663435 33.368750 12640 2 0.000000 -1 2.500000 1.148000 57.663435 33.368750 12641 2 0.000000 1 2.500000 3.444000 58.989032 36.881250 @@ -12659,7 +12659,7 @@ Atoms 12643 2 0.000000 1 2.500000 5.740000 62.965820 36.881250 12644 2 0.000000 -1 2.500000 5.740000 62.965820 36.881250 12645 2 0.000000 1 2.500000 63.140000 61.640224 40.393750 -12646 2 0.000000 -1.000000 2.500000 63.140000 61.640224 40.393750 +12646 2 0.000000 -1 2.500000 63.140000 61.640224 40.393750 12647 2 0.000000 1 2.500000 1.148000 57.663435 40.393750 12648 2 0.000000 -1 2.500000 1.148000 57.663435 40.393750 12649 2 0.000000 1 2.500000 3.444000 58.989032 43.906250 @@ -12667,7 +12667,7 @@ Atoms 12651 2 0.000000 1 2.500000 5.740000 62.965820 43.906250 12652 2 0.000000 -1 2.500000 5.740000 62.965820 43.906250 12653 2 0.000000 1 2.500000 63.140000 61.640224 47.418750 -12654 2 0.000000 -1.000000 2.500000 63.140000 61.640224 47.418750 +12654 2 0.000000 -1 2.500000 63.140000 61.640224 47.418750 12655 2 0.000000 1 2.500000 1.148000 57.663435 47.418750 12656 2 0.000000 -1 2.500000 1.148000 57.663435 47.418750 12657 2 0.000000 1 2.500000 3.444000 58.989032 50.931250 @@ -12675,7 +12675,7 @@ Atoms 12659 2 0.000000 1 2.500000 5.740000 62.965820 50.931250 12660 2 0.000000 -1 2.500000 5.740000 62.965820 50.931250 12661 2 0.000000 1 2.500000 63.140000 61.640224 54.443750 -12662 2 0.000000 -1.000000 2.500000 63.140000 61.640224 54.443750 +12662 2 0.000000 -1 2.500000 63.140000 61.640224 54.443750 12663 2 0.000000 1 2.500000 1.148000 57.663435 54.443750 12664 2 0.000000 -1 2.500000 1.148000 57.663435 54.443750 12665 2 0.000000 1 2.500000 3.444000 58.989032 57.956250 @@ -12683,7 +12683,7 @@ Atoms 12667 2 0.000000 1 2.500000 5.740000 62.965820 57.956250 12668 2 0.000000 -1 2.500000 5.740000 62.965820 57.956250 12669 2 0.000000 1 2.500000 63.140000 61.640224 61.468750 -12670 2 0.000000 -1.000000 2.500000 63.140000 61.640224 61.468750 +12670 2 0.000000 -1 2.500000 63.140000 61.640224 61.468750 12671 2 0.000000 1 2.500000 1.148000 57.663435 61.468750 12672 2 0.000000 -1 2.500000 1.148000 57.663435 61.468750 12673 2 0.000000 1 2.500000 8.036000 3.313991 1.756250 @@ -12691,7 +12691,7 @@ Atoms 12675 2 0.000000 1 2.500000 10.332000 7.290779 1.756250 12676 2 0.000000 -1 2.500000 10.332000 7.290779 1.756250 12677 2 0.000000 1 2.500000 3.444000 5.965183 5.268750 -12678 2 0.000000 -1.000000 2.500000 3.444000 5.965183 5.268750 +12678 2 0.000000 -1 2.500000 3.444000 5.965183 5.268750 12679 2 0.000000 1 2.500000 5.740000 1.988394 5.268750 12680 2 0.000000 -1 2.500000 5.740000 1.988394 5.268750 12681 2 0.000000 1 2.500000 8.036000 3.313991 8.781250 @@ -12699,7 +12699,7 @@ Atoms 12683 2 0.000000 1 2.500000 10.332000 7.290779 8.781250 12684 2 0.000000 -1 2.500000 10.332000 7.290779 8.781250 12685 2 0.000000 1 2.500000 3.444000 5.965183 12.293750 -12686 2 0.000000 -1.000000 2.500000 3.444000 5.965183 12.293750 +12686 2 0.000000 -1 2.500000 3.444000 5.965183 12.293750 12687 2 0.000000 1 2.500000 5.740000 1.988394 12.293750 12688 2 0.000000 -1 2.500000 5.740000 1.988394 12.293750 12689 2 0.000000 1 2.500000 8.036000 3.313991 15.806250 @@ -12707,7 +12707,7 @@ Atoms 12691 2 0.000000 1 2.500000 10.332000 7.290779 15.806250 12692 2 0.000000 -1 2.500000 10.332000 7.290779 15.806250 12693 2 0.000000 1 2.500000 3.444000 5.965183 19.318750 -12694 2 0.000000 -1.000000 2.500000 3.444000 5.965183 19.318750 +12694 2 0.000000 -1 2.500000 3.444000 5.965183 19.318750 12695 2 0.000000 1 2.500000 5.740000 1.988394 19.318750 12696 2 0.000000 -1 2.500000 5.740000 1.988394 19.318750 12697 2 0.000000 1 2.500000 8.036000 3.313991 22.831250 @@ -12715,7 +12715,7 @@ Atoms 12699 2 0.000000 1 2.500000 10.332000 7.290779 22.831250 12700 2 0.000000 -1 2.500000 10.332000 7.290779 22.831250 12701 2 0.000000 1 2.500000 3.444000 5.965183 26.343750 -12702 2 0.000000 -1.000000 2.500000 3.444000 5.965183 26.343750 +12702 2 0.000000 -1 2.500000 3.444000 5.965183 26.343750 12703 2 0.000000 1 2.500000 5.740000 1.988394 26.343750 12704 2 0.000000 -1 2.500000 5.740000 1.988394 26.343750 12705 2 0.000000 1 2.500000 8.036000 3.313991 29.856250 @@ -12723,7 +12723,7 @@ Atoms 12707 2 0.000000 1 2.500000 10.332000 7.290779 29.856250 12708 2 0.000000 -1 2.500000 10.332000 7.290779 29.856250 12709 2 0.000000 1 2.500000 3.444000 5.965183 33.368750 -12710 2 0.000000 -1.000000 2.500000 3.444000 5.965183 33.368750 +12710 2 0.000000 -1 2.500000 3.444000 5.965183 33.368750 12711 2 0.000000 1 2.500000 5.740000 1.988394 33.368750 12712 2 0.000000 -1 2.500000 5.740000 1.988394 33.368750 12713 2 0.000000 1 2.500000 8.036000 3.313991 36.881250 @@ -12731,7 +12731,7 @@ Atoms 12715 2 0.000000 1 2.500000 10.332000 7.290779 36.881250 12716 2 0.000000 -1 2.500000 10.332000 7.290779 36.881250 12717 2 0.000000 1 2.500000 3.444000 5.965183 40.393750 -12718 2 0.000000 -1.000000 2.500000 3.444000 5.965183 40.393750 +12718 2 0.000000 -1 2.500000 3.444000 5.965183 40.393750 12719 2 0.000000 1 2.500000 5.740000 1.988394 40.393750 12720 2 0.000000 -1 2.500000 5.740000 1.988394 40.393750 12721 2 0.000000 1 2.500000 8.036000 3.313991 43.906250 @@ -12739,7 +12739,7 @@ Atoms 12723 2 0.000000 1 2.500000 10.332000 7.290779 43.906250 12724 2 0.000000 -1 2.500000 10.332000 7.290779 43.906250 12725 2 0.000000 1 2.500000 3.444000 5.965183 47.418750 -12726 2 0.000000 -1.000000 2.500000 3.444000 5.965183 47.418750 +12726 2 0.000000 -1 2.500000 3.444000 5.965183 47.418750 12727 2 0.000000 1 2.500000 5.740000 1.988394 47.418750 12728 2 0.000000 -1 2.500000 5.740000 1.988394 47.418750 12729 2 0.000000 1 2.500000 8.036000 3.313991 50.931250 @@ -12747,7 +12747,7 @@ Atoms 12731 2 0.000000 1 2.500000 10.332000 7.290779 50.931250 12732 2 0.000000 -1 2.500000 10.332000 7.290779 50.931250 12733 2 0.000000 1 2.500000 3.444000 5.965183 54.443750 -12734 2 0.000000 -1.000000 2.500000 3.444000 5.965183 54.443750 +12734 2 0.000000 -1 2.500000 3.444000 5.965183 54.443750 12735 2 0.000000 1 2.500000 5.740000 1.988394 54.443750 12736 2 0.000000 -1 2.500000 5.740000 1.988394 54.443750 12737 2 0.000000 1 2.500000 8.036000 3.313991 57.956250 @@ -12755,7 +12755,7 @@ Atoms 12739 2 0.000000 1 2.500000 10.332000 7.290779 57.956250 12740 2 0.000000 -1 2.500000 10.332000 7.290779 57.956250 12741 2 0.000000 1 2.500000 3.444000 5.965183 61.468750 -12742 2 0.000000 -1.000000 2.500000 3.444000 5.965183 61.468750 +12742 2 0.000000 -1 2.500000 3.444000 5.965183 61.468750 12743 2 0.000000 1 2.500000 5.740000 1.988394 61.468750 12744 2 0.000000 -1 2.500000 5.740000 1.988394 61.468750 12745 2 0.000000 1 2.500000 8.036000 11.267568 1.756250 @@ -12763,7 +12763,7 @@ Atoms 12747 2 0.000000 1 2.500000 10.332000 15.244357 1.756250 12748 2 0.000000 -1 2.500000 10.332000 15.244357 1.756250 12749 2 0.000000 1 2.500000 3.444000 13.918760 5.268750 -12750 2 0.000000 -1.000000 2.500000 3.444000 13.918760 5.268750 +12750 2 0.000000 -1 2.500000 3.444000 13.918760 5.268750 12751 2 0.000000 1 2.500000 5.740000 9.941972 5.268750 12752 2 0.000000 -1 2.500000 5.740000 9.941972 5.268750 12753 2 0.000000 1 2.500000 8.036000 11.267568 8.781250 @@ -12771,7 +12771,7 @@ Atoms 12755 2 0.000000 1 2.500000 10.332000 15.244357 8.781250 12756 2 0.000000 -1 2.500000 10.332000 15.244357 8.781250 12757 2 0.000000 1 2.500000 3.444000 13.918760 12.293750 -12758 2 0.000000 -1.000000 2.500000 3.444000 13.918760 12.293750 +12758 2 0.000000 -1 2.500000 3.444000 13.918760 12.293750 12759 2 0.000000 1 2.500000 5.740000 9.941972 12.293750 12760 2 0.000000 -1 2.500000 5.740000 9.941972 12.293750 12761 2 0.000000 1 2.500000 8.036000 11.267568 15.806250 @@ -12779,7 +12779,7 @@ Atoms 12763 2 0.000000 1 2.500000 10.332000 15.244357 15.806250 12764 2 0.000000 -1 2.500000 10.332000 15.244357 15.806250 12765 2 0.000000 1 2.500000 3.444000 13.918760 19.318750 -12766 2 0.000000 -1.000000 2.500000 3.444000 13.918760 19.318750 +12766 2 0.000000 -1 2.500000 3.444000 13.918760 19.318750 12767 2 0.000000 1 2.500000 5.740000 9.941972 19.318750 12768 2 0.000000 -1 2.500000 5.740000 9.941972 19.318750 12769 2 0.000000 1 2.500000 8.036000 11.267568 22.831250 @@ -12787,7 +12787,7 @@ Atoms 12771 2 0.000000 1 2.500000 10.332000 15.244357 22.831250 12772 2 0.000000 -1 2.500000 10.332000 15.244357 22.831250 12773 2 0.000000 1 2.500000 3.444000 13.918760 26.343750 -12774 2 0.000000 -1.000000 2.500000 3.444000 13.918760 26.343750 +12774 2 0.000000 -1 2.500000 3.444000 13.918760 26.343750 12775 2 0.000000 1 2.500000 5.740000 9.941972 26.343750 12776 2 0.000000 -1 2.500000 5.740000 9.941972 26.343750 12777 2 0.000000 1 2.500000 8.036000 11.267568 29.856250 @@ -12795,7 +12795,7 @@ Atoms 12779 2 0.000000 1 2.500000 10.332000 15.244357 29.856250 12780 2 0.000000 -1 2.500000 10.332000 15.244357 29.856250 12781 2 0.000000 1 2.500000 3.444000 13.918760 33.368750 -12782 2 0.000000 -1.000000 2.500000 3.444000 13.918760 33.368750 +12782 2 0.000000 -1 2.500000 3.444000 13.918760 33.368750 12783 2 0.000000 1 2.500000 5.740000 9.941972 33.368750 12784 2 0.000000 -1 2.500000 5.740000 9.941972 33.368750 12785 2 0.000000 1 2.500000 8.036000 11.267568 36.881250 @@ -12803,7 +12803,7 @@ Atoms 12787 2 0.000000 1 2.500000 10.332000 15.244357 36.881250 12788 2 0.000000 -1 2.500000 10.332000 15.244357 36.881250 12789 2 0.000000 1 2.500000 3.444000 13.918760 40.393750 -12790 2 0.000000 -1.000000 2.500000 3.444000 13.918760 40.393750 +12790 2 0.000000 -1 2.500000 3.444000 13.918760 40.393750 12791 2 0.000000 1 2.500000 5.740000 9.941972 40.393750 12792 2 0.000000 -1 2.500000 5.740000 9.941972 40.393750 12793 2 0.000000 1 2.500000 8.036000 11.267568 43.906250 @@ -12811,7 +12811,7 @@ Atoms 12795 2 0.000000 1 2.500000 10.332000 15.244357 43.906250 12796 2 0.000000 -1 2.500000 10.332000 15.244357 43.906250 12797 2 0.000000 1 2.500000 3.444000 13.918760 47.418750 -12798 2 0.000000 -1.000000 2.500000 3.444000 13.918760 47.418750 +12798 2 0.000000 -1 2.500000 3.444000 13.918760 47.418750 12799 2 0.000000 1 2.500000 5.740000 9.941972 47.418750 12800 2 0.000000 -1 2.500000 5.740000 9.941972 47.418750 12801 2 0.000000 1 2.500000 8.036000 11.267568 50.931250 @@ -12819,7 +12819,7 @@ Atoms 12803 2 0.000000 1 2.500000 10.332000 15.244357 50.931250 12804 2 0.000000 -1 2.500000 10.332000 15.244357 50.931250 12805 2 0.000000 1 2.500000 3.444000 13.918760 54.443750 -12806 2 0.000000 -1.000000 2.500000 3.444000 13.918760 54.443750 +12806 2 0.000000 -1 2.500000 3.444000 13.918760 54.443750 12807 2 0.000000 1 2.500000 5.740000 9.941972 54.443750 12808 2 0.000000 -1 2.500000 5.740000 9.941972 54.443750 12809 2 0.000000 1 2.500000 8.036000 11.267568 57.956250 @@ -12827,7 +12827,7 @@ Atoms 12811 2 0.000000 1 2.500000 10.332000 15.244357 57.956250 12812 2 0.000000 -1 2.500000 10.332000 15.244357 57.956250 12813 2 0.000000 1 2.500000 3.444000 13.918760 61.468750 -12814 2 0.000000 -1.000000 2.500000 3.444000 13.918760 61.468750 +12814 2 0.000000 -1 2.500000 3.444000 13.918760 61.468750 12815 2 0.000000 1 2.500000 5.740000 9.941972 61.468750 12816 2 0.000000 -1 2.500000 5.740000 9.941972 61.468750 12817 2 0.000000 1 2.500000 8.036000 19.221145 1.756250 @@ -12835,7 +12835,7 @@ Atoms 12819 2 0.000000 1 2.500000 10.332000 23.197934 1.756250 12820 2 0.000000 -1 2.500000 10.332000 23.197934 1.756250 12821 2 0.000000 1 2.500000 3.444000 21.872338 5.268750 -12822 2 0.000000 -1.000000 2.500000 3.444000 21.872338 5.268750 +12822 2 0.000000 -1 2.500000 3.444000 21.872338 5.268750 12823 2 0.000000 1 2.500000 5.740000 17.895549 5.268750 12824 2 0.000000 -1 2.500000 5.740000 17.895549 5.268750 12825 2 0.000000 1 2.500000 8.036000 19.221145 8.781250 @@ -12843,7 +12843,7 @@ Atoms 12827 2 0.000000 1 2.500000 10.332000 23.197934 8.781250 12828 2 0.000000 -1 2.500000 10.332000 23.197934 8.781250 12829 2 0.000000 1 2.500000 3.444000 21.872338 12.293750 -12830 2 0.000000 -1.000000 2.500000 3.444000 21.872338 12.293750 +12830 2 0.000000 -1 2.500000 3.444000 21.872338 12.293750 12831 2 0.000000 1 2.500000 5.740000 17.895549 12.293750 12832 2 0.000000 -1 2.500000 5.740000 17.895549 12.293750 12833 2 0.000000 1 2.500000 8.036000 19.221145 15.806250 @@ -12851,7 +12851,7 @@ Atoms 12835 2 0.000000 1 2.500000 10.332000 23.197934 15.806250 12836 2 0.000000 -1 2.500000 10.332000 23.197934 15.806250 12837 2 0.000000 1 2.500000 3.444000 21.872338 19.318750 -12838 2 0.000000 -1.000000 2.500000 3.444000 21.872338 19.318750 +12838 2 0.000000 -1 2.500000 3.444000 21.872338 19.318750 12839 2 0.000000 1 2.500000 5.740000 17.895549 19.318750 12840 2 0.000000 -1 2.500000 5.740000 17.895549 19.318750 12841 2 0.000000 1 2.500000 8.036000 19.221145 22.831250 @@ -12859,7 +12859,7 @@ Atoms 12843 2 0.000000 1 2.500000 10.332000 23.197934 22.831250 12844 2 0.000000 -1 2.500000 10.332000 23.197934 22.831250 12845 2 0.000000 1 2.500000 3.444000 21.872338 26.343750 -12846 2 0.000000 -1.000000 2.500000 3.444000 21.872338 26.343750 +12846 2 0.000000 -1 2.500000 3.444000 21.872338 26.343750 12847 2 0.000000 1 2.500000 5.740000 17.895549 26.343750 12848 2 0.000000 -1 2.500000 5.740000 17.895549 26.343750 12849 2 0.000000 1 2.500000 8.036000 19.221145 29.856250 @@ -12867,7 +12867,7 @@ Atoms 12851 2 0.000000 1 2.500000 10.332000 23.197934 29.856250 12852 2 0.000000 -1 2.500000 10.332000 23.197934 29.856250 12853 2 0.000000 1 2.500000 3.444000 21.872338 33.368750 -12854 2 0.000000 -1.000000 2.500000 3.444000 21.872338 33.368750 +12854 2 0.000000 -1 2.500000 3.444000 21.872338 33.368750 12855 2 0.000000 1 2.500000 5.740000 17.895549 33.368750 12856 2 0.000000 -1 2.500000 5.740000 17.895549 33.368750 12857 2 0.000000 1 2.500000 8.036000 19.221145 36.881250 @@ -12875,7 +12875,7 @@ Atoms 12859 2 0.000000 1 2.500000 10.332000 23.197934 36.881250 12860 2 0.000000 -1 2.500000 10.332000 23.197934 36.881250 12861 2 0.000000 1 2.500000 3.444000 21.872338 40.393750 -12862 2 0.000000 -1.000000 2.500000 3.444000 21.872338 40.393750 +12862 2 0.000000 -1 2.500000 3.444000 21.872338 40.393750 12863 2 0.000000 1 2.500000 5.740000 17.895549 40.393750 12864 2 0.000000 -1 2.500000 5.740000 17.895549 40.393750 12865 2 0.000000 1 2.500000 8.036000 19.221145 43.906250 @@ -12883,7 +12883,7 @@ Atoms 12867 2 0.000000 1 2.500000 10.332000 23.197934 43.906250 12868 2 0.000000 -1 2.500000 10.332000 23.197934 43.906250 12869 2 0.000000 1 2.500000 3.444000 21.872338 47.418750 -12870 2 0.000000 -1.000000 2.500000 3.444000 21.872338 47.418750 +12870 2 0.000000 -1 2.500000 3.444000 21.872338 47.418750 12871 2 0.000000 1 2.500000 5.740000 17.895549 47.418750 12872 2 0.000000 -1 2.500000 5.740000 17.895549 47.418750 12873 2 0.000000 1 2.500000 8.036000 19.221145 50.931250 @@ -12891,7 +12891,7 @@ Atoms 12875 2 0.000000 1 2.500000 10.332000 23.197934 50.931250 12876 2 0.000000 -1 2.500000 10.332000 23.197934 50.931250 12877 2 0.000000 1 2.500000 3.444000 21.872338 54.443750 -12878 2 0.000000 -1.000000 2.500000 3.444000 21.872338 54.443750 +12878 2 0.000000 -1 2.500000 3.444000 21.872338 54.443750 12879 2 0.000000 1 2.500000 5.740000 17.895549 54.443750 12880 2 0.000000 -1 2.500000 5.740000 17.895549 54.443750 12881 2 0.000000 1 2.500000 8.036000 19.221145 57.956250 @@ -12899,7 +12899,7 @@ Atoms 12883 2 0.000000 1 2.500000 10.332000 23.197934 57.956250 12884 2 0.000000 -1 2.500000 10.332000 23.197934 57.956250 12885 2 0.000000 1 2.500000 3.444000 21.872338 61.468750 -12886 2 0.000000 -1.000000 2.500000 3.444000 21.872338 61.468750 +12886 2 0.000000 -1 2.500000 3.444000 21.872338 61.468750 12887 2 0.000000 1 2.500000 5.740000 17.895549 61.468750 12888 2 0.000000 -1 2.500000 5.740000 17.895549 61.468750 12889 2 0.000000 1 2.500000 8.036000 27.174722 1.756250 @@ -12907,7 +12907,7 @@ Atoms 12891 2 0.000000 1 2.500000 10.332000 31.151511 1.756250 12892 2 0.000000 -1 2.500000 10.332000 31.151511 1.756250 12893 2 0.000000 1 2.500000 3.444000 29.825915 5.268750 -12894 2 0.000000 -1.000000 2.500000 3.444000 29.825915 5.268750 +12894 2 0.000000 -1 2.500000 3.444000 29.825915 5.268750 12895 2 0.000000 1 2.500000 5.740000 25.849126 5.268750 12896 2 0.000000 -1 2.500000 5.740000 25.849126 5.268750 12897 2 0.000000 1 2.500000 8.036000 27.174722 8.781250 @@ -12915,7 +12915,7 @@ Atoms 12899 2 0.000000 1 2.500000 10.332000 31.151511 8.781250 12900 2 0.000000 -1 2.500000 10.332000 31.151511 8.781250 12901 2 0.000000 1 2.500000 3.444000 29.825915 12.293750 -12902 2 0.000000 -1.000000 2.500000 3.444000 29.825915 12.293750 +12902 2 0.000000 -1 2.500000 3.444000 29.825915 12.293750 12903 2 0.000000 1 2.500000 5.740000 25.849126 12.293750 12904 2 0.000000 -1 2.500000 5.740000 25.849126 12.293750 12905 2 0.000000 1 2.500000 8.036000 27.174722 15.806250 @@ -12923,7 +12923,7 @@ Atoms 12907 2 0.000000 1 2.500000 10.332000 31.151511 15.806250 12908 2 0.000000 -1 2.500000 10.332000 31.151511 15.806250 12909 2 0.000000 1 2.500000 3.444000 29.825915 19.318750 -12910 2 0.000000 -1.000000 2.500000 3.444000 29.825915 19.318750 +12910 2 0.000000 -1 2.500000 3.444000 29.825915 19.318750 12911 2 0.000000 1 2.500000 5.740000 25.849126 19.318750 12912 2 0.000000 -1 2.500000 5.740000 25.849126 19.318750 12913 2 0.000000 1 2.500000 8.036000 27.174722 22.831250 @@ -12931,7 +12931,7 @@ Atoms 12915 2 0.000000 1 2.500000 10.332000 31.151511 22.831250 12916 2 0.000000 -1 2.500000 10.332000 31.151511 22.831250 12917 2 0.000000 1 2.500000 3.444000 29.825915 26.343750 -12918 2 0.000000 -1.000000 2.500000 3.444000 29.825915 26.343750 +12918 2 0.000000 -1 2.500000 3.444000 29.825915 26.343750 12919 2 0.000000 1 2.500000 5.740000 25.849126 26.343750 12920 2 0.000000 -1 2.500000 5.740000 25.849126 26.343750 12921 2 0.000000 1 2.500000 8.036000 27.174722 29.856250 @@ -12939,7 +12939,7 @@ Atoms 12923 2 0.000000 1 2.500000 10.332000 31.151511 29.856250 12924 2 0.000000 -1 2.500000 10.332000 31.151511 29.856250 12925 2 0.000000 1 2.500000 3.444000 29.825915 33.368750 -12926 2 0.000000 -1.000000 2.500000 3.444000 29.825915 33.368750 +12926 2 0.000000 -1 2.500000 3.444000 29.825915 33.368750 12927 2 0.000000 1 2.500000 5.740000 25.849126 33.368750 12928 2 0.000000 -1 2.500000 5.740000 25.849126 33.368750 12929 2 0.000000 1 2.500000 8.036000 27.174722 36.881250 @@ -12947,7 +12947,7 @@ Atoms 12931 2 0.000000 1 2.500000 10.332000 31.151511 36.881250 12932 2 0.000000 -1 2.500000 10.332000 31.151511 36.881250 12933 2 0.000000 1 2.500000 3.444000 29.825915 40.393750 -12934 2 0.000000 -1.000000 2.500000 3.444000 29.825915 40.393750 +12934 2 0.000000 -1 2.500000 3.444000 29.825915 40.393750 12935 2 0.000000 1 2.500000 5.740000 25.849126 40.393750 12936 2 0.000000 -1 2.500000 5.740000 25.849126 40.393750 12937 2 0.000000 1 2.500000 8.036000 27.174722 43.906250 @@ -12955,7 +12955,7 @@ Atoms 12939 2 0.000000 1 2.500000 10.332000 31.151511 43.906250 12940 2 0.000000 -1 2.500000 10.332000 31.151511 43.906250 12941 2 0.000000 1 2.500000 3.444000 29.825915 47.418750 -12942 2 0.000000 -1.000000 2.500000 3.444000 29.825915 47.418750 +12942 2 0.000000 -1 2.500000 3.444000 29.825915 47.418750 12943 2 0.000000 1 2.500000 5.740000 25.849126 47.418750 12944 2 0.000000 -1 2.500000 5.740000 25.849126 47.418750 12945 2 0.000000 1 2.500000 8.036000 27.174722 50.931250 @@ -12963,7 +12963,7 @@ Atoms 12947 2 0.000000 1 2.500000 10.332000 31.151511 50.931250 12948 2 0.000000 -1 2.500000 10.332000 31.151511 50.931250 12949 2 0.000000 1 2.500000 3.444000 29.825915 54.443750 -12950 2 0.000000 -1.000000 2.500000 3.444000 29.825915 54.443750 +12950 2 0.000000 -1 2.500000 3.444000 29.825915 54.443750 12951 2 0.000000 1 2.500000 5.740000 25.849126 54.443750 12952 2 0.000000 -1 2.500000 5.740000 25.849126 54.443750 12953 2 0.000000 1 2.500000 8.036000 27.174722 57.956250 @@ -12971,7 +12971,7 @@ Atoms 12955 2 0.000000 1 2.500000 10.332000 31.151511 57.956250 12956 2 0.000000 -1 2.500000 10.332000 31.151511 57.956250 12957 2 0.000000 1 2.500000 3.444000 29.825915 61.468750 -12958 2 0.000000 -1.000000 2.500000 3.444000 29.825915 61.468750 +12958 2 0.000000 -1 2.500000 3.444000 29.825915 61.468750 12959 2 0.000000 1 2.500000 5.740000 25.849126 61.468750 12960 2 0.000000 -1 2.500000 5.740000 25.849126 61.468750 12961 2 0.000000 1 2.500000 8.036000 35.128300 1.756250 @@ -12979,7 +12979,7 @@ Atoms 12963 2 0.000000 1 2.500000 10.332000 39.105088 1.756250 12964 2 0.000000 -1 2.500000 10.332000 39.105088 1.756250 12965 2 0.000000 1 2.500000 3.444000 37.779492 5.268750 -12966 2 0.000000 -1.000000 2.500000 3.444000 37.779492 5.268750 +12966 2 0.000000 -1 2.500000 3.444000 37.779492 5.268750 12967 2 0.000000 1 2.500000 5.740000 33.802704 5.268750 12968 2 0.000000 -1 2.500000 5.740000 33.802704 5.268750 12969 2 0.000000 1 2.500000 8.036000 35.128300 8.781250 @@ -12987,7 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-13019,7 +13019,7 @@ Atoms 13003 2 0.000000 1 2.500000 10.332000 39.105088 36.881250 13004 2 0.000000 -1 2.500000 10.332000 39.105088 36.881250 13005 2 0.000000 1 2.500000 3.444000 37.779492 40.393750 -13006 2 0.000000 -1.000000 2.500000 3.444000 37.779492 40.393750 +13006 2 0.000000 -1 2.500000 3.444000 37.779492 40.393750 13007 2 0.000000 1 2.500000 5.740000 33.802704 40.393750 13008 2 0.000000 -1 2.500000 5.740000 33.802704 40.393750 13009 2 0.000000 1 2.500000 8.036000 35.128300 43.906250 @@ -13027,7 +13027,7 @@ Atoms 13011 2 0.000000 1 2.500000 10.332000 39.105088 43.906250 13012 2 0.000000 -1 2.500000 10.332000 39.105088 43.906250 13013 2 0.000000 1 2.500000 3.444000 37.779492 47.418750 -13014 2 0.000000 -1.000000 2.500000 3.444000 37.779492 47.418750 +13014 2 0.000000 -1 2.500000 3.444000 37.779492 47.418750 13015 2 0.000000 1 2.500000 5.740000 33.802704 47.418750 13016 2 0.000000 -1 2.500000 5.740000 33.802704 47.418750 13017 2 0.000000 1 2.500000 8.036000 35.128300 50.931250 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-13067,7 +13067,7 @@ Atoms 13051 2 0.000000 1 2.500000 10.332000 47.058666 15.806250 13052 2 0.000000 -1 2.500000 10.332000 47.058666 15.806250 13053 2 0.000000 1 2.500000 3.444000 45.733070 19.318750 -13054 2 0.000000 -1.000000 2.500000 3.444000 45.733070 19.318750 +13054 2 0.000000 -1 2.500000 3.444000 45.733070 19.318750 13055 2 0.000000 1 2.500000 5.740000 41.756281 19.318750 13056 2 0.000000 -1 2.500000 5.740000 41.756281 19.318750 13057 2 0.000000 1 2.500000 8.036000 43.081877 22.831250 @@ -13075,7 +13075,7 @@ Atoms 13059 2 0.000000 1 2.500000 10.332000 47.058666 22.831250 13060 2 0.000000 -1 2.500000 10.332000 47.058666 22.831250 13061 2 0.000000 1 2.500000 3.444000 45.733070 26.343750 -13062 2 0.000000 -1.000000 2.500000 3.444000 45.733070 26.343750 +13062 2 0.000000 -1 2.500000 3.444000 45.733070 26.343750 13063 2 0.000000 1 2.500000 5.740000 41.756281 26.343750 13064 2 0.000000 -1 2.500000 5.740000 41.756281 26.343750 13065 2 0.000000 1 2.500000 8.036000 43.081877 29.856250 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43.906250 @@ -13099,7 +13099,7 @@ Atoms 13083 2 0.000000 1 2.500000 10.332000 47.058666 43.906250 13084 2 0.000000 -1 2.500000 10.332000 47.058666 43.906250 13085 2 0.000000 1 2.500000 3.444000 45.733070 47.418750 -13086 2 0.000000 -1.000000 2.500000 3.444000 45.733070 47.418750 +13086 2 0.000000 -1 2.500000 3.444000 45.733070 47.418750 13087 2 0.000000 1 2.500000 5.740000 41.756281 47.418750 13088 2 0.000000 -1 2.500000 5.740000 41.756281 47.418750 13089 2 0.000000 1 2.500000 8.036000 43.081877 50.931250 @@ -13107,7 +13107,7 @@ Atoms 13091 2 0.000000 1 2.500000 10.332000 47.058666 50.931250 13092 2 0.000000 -1 2.500000 10.332000 47.058666 50.931250 13093 2 0.000000 1 2.500000 3.444000 45.733070 54.443750 -13094 2 0.000000 -1.000000 2.500000 3.444000 45.733070 54.443750 +13094 2 0.000000 -1 2.500000 3.444000 45.733070 54.443750 13095 2 0.000000 1 2.500000 5.740000 41.756281 54.443750 13096 2 0.000000 -1 2.500000 5.740000 41.756281 54.443750 13097 2 0.000000 1 2.500000 8.036000 43.081877 57.956250 @@ -13115,7 +13115,7 @@ Atoms 13099 2 0.000000 1 2.500000 10.332000 47.058666 57.956250 13100 2 0.000000 -1 2.500000 10.332000 47.058666 57.956250 13101 2 0.000000 1 2.500000 3.444000 45.733070 61.468750 -13102 2 0.000000 -1.000000 2.500000 3.444000 45.733070 61.468750 +13102 2 0.000000 -1 2.500000 3.444000 45.733070 61.468750 13103 2 0.000000 1 2.500000 5.740000 41.756281 61.468750 13104 2 0.000000 -1 2.500000 5.740000 41.756281 61.468750 13105 2 0.000000 1 2.500000 8.036000 51.035454 1.756250 @@ -13123,7 +13123,7 @@ Atoms 13107 2 0.000000 1 2.500000 10.332000 55.012243 1.756250 13108 2 0.000000 -1 2.500000 10.332000 55.012243 1.756250 13109 2 0.000000 1 2.500000 3.444000 53.686647 5.268750 -13110 2 0.000000 -1.000000 2.500000 3.444000 53.686647 5.268750 +13110 2 0.000000 -1 2.500000 3.444000 53.686647 5.268750 13111 2 0.000000 1 2.500000 5.740000 49.709858 5.268750 13112 2 0.000000 -1 2.500000 5.740000 49.709858 5.268750 13113 2 0.000000 1 2.500000 8.036000 51.035454 8.781250 @@ -13131,7 +13131,7 @@ Atoms 13115 2 0.000000 1 2.500000 10.332000 55.012243 8.781250 13116 2 0.000000 -1 2.500000 10.332000 55.012243 8.781250 13117 2 0.000000 1 2.500000 3.444000 53.686647 12.293750 -13118 2 0.000000 -1.000000 2.500000 3.444000 53.686647 12.293750 +13118 2 0.000000 -1 2.500000 3.444000 53.686647 12.293750 13119 2 0.000000 1 2.500000 5.740000 49.709858 12.293750 13120 2 0.000000 -1 2.500000 5.740000 49.709858 12.293750 13121 2 0.000000 1 2.500000 8.036000 51.035454 15.806250 @@ -13139,7 +13139,7 @@ Atoms 13123 2 0.000000 1 2.500000 10.332000 55.012243 15.806250 13124 2 0.000000 -1 2.500000 10.332000 55.012243 15.806250 13125 2 0.000000 1 2.500000 3.444000 53.686647 19.318750 -13126 2 0.000000 -1.000000 2.500000 3.444000 53.686647 19.318750 +13126 2 0.000000 -1 2.500000 3.444000 53.686647 19.318750 13127 2 0.000000 1 2.500000 5.740000 49.709858 19.318750 13128 2 0.000000 -1 2.500000 5.740000 49.709858 19.318750 13129 2 0.000000 1 2.500000 8.036000 51.035454 22.831250 @@ -13147,7 +13147,7 @@ Atoms 13131 2 0.000000 1 2.500000 10.332000 55.012243 22.831250 13132 2 0.000000 -1 2.500000 10.332000 55.012243 22.831250 13133 2 0.000000 1 2.500000 3.444000 53.686647 26.343750 -13134 2 0.000000 -1.000000 2.500000 3.444000 53.686647 26.343750 +13134 2 0.000000 -1 2.500000 3.444000 53.686647 26.343750 13135 2 0.000000 1 2.500000 5.740000 49.709858 26.343750 13136 2 0.000000 -1 2.500000 5.740000 49.709858 26.343750 13137 2 0.000000 1 2.500000 8.036000 51.035454 29.856250 @@ -13155,7 +13155,7 @@ Atoms 13139 2 0.000000 1 2.500000 10.332000 55.012243 29.856250 13140 2 0.000000 -1 2.500000 10.332000 55.012243 29.856250 13141 2 0.000000 1 2.500000 3.444000 53.686647 33.368750 -13142 2 0.000000 -1.000000 2.500000 3.444000 53.686647 33.368750 +13142 2 0.000000 -1 2.500000 3.444000 53.686647 33.368750 13143 2 0.000000 1 2.500000 5.740000 49.709858 33.368750 13144 2 0.000000 -1 2.500000 5.740000 49.709858 33.368750 13145 2 0.000000 1 2.500000 8.036000 51.035454 36.881250 @@ -13163,7 +13163,7 @@ Atoms 13147 2 0.000000 1 2.500000 10.332000 55.012243 36.881250 13148 2 0.000000 -1 2.500000 10.332000 55.012243 36.881250 13149 2 0.000000 1 2.500000 3.444000 53.686647 40.393750 -13150 2 0.000000 -1.000000 2.500000 3.444000 53.686647 40.393750 +13150 2 0.000000 -1 2.500000 3.444000 53.686647 40.393750 13151 2 0.000000 1 2.500000 5.740000 49.709858 40.393750 13152 2 0.000000 -1 2.500000 5.740000 49.709858 40.393750 13153 2 0.000000 1 2.500000 8.036000 51.035454 43.906250 @@ -13171,7 +13171,7 @@ Atoms 13155 2 0.000000 1 2.500000 10.332000 55.012243 43.906250 13156 2 0.000000 -1 2.500000 10.332000 55.012243 43.906250 13157 2 0.000000 1 2.500000 3.444000 53.686647 47.418750 -13158 2 0.000000 -1.000000 2.500000 3.444000 53.686647 47.418750 +13158 2 0.000000 -1 2.500000 3.444000 53.686647 47.418750 13159 2 0.000000 1 2.500000 5.740000 49.709858 47.418750 13160 2 0.000000 -1 2.500000 5.740000 49.709858 47.418750 13161 2 0.000000 1 2.500000 8.036000 51.035454 50.931250 @@ -13179,7 +13179,7 @@ Atoms 13163 2 0.000000 1 2.500000 10.332000 55.012243 50.931250 13164 2 0.000000 -1 2.500000 10.332000 55.012243 50.931250 13165 2 0.000000 1 2.500000 3.444000 53.686647 54.443750 -13166 2 0.000000 -1.000000 2.500000 3.444000 53.686647 54.443750 +13166 2 0.000000 -1 2.500000 3.444000 53.686647 54.443750 13167 2 0.000000 1 2.500000 5.740000 49.709858 54.443750 13168 2 0.000000 -1 2.500000 5.740000 49.709858 54.443750 13169 2 0.000000 1 2.500000 8.036000 51.035454 57.956250 @@ -13187,7 +13187,7 @@ Atoms 13171 2 0.000000 1 2.500000 10.332000 55.012243 57.956250 13172 2 0.000000 -1 2.500000 10.332000 55.012243 57.956250 13173 2 0.000000 1 2.500000 3.444000 53.686647 61.468750 -13174 2 0.000000 -1.000000 2.500000 3.444000 53.686647 61.468750 +13174 2 0.000000 -1 2.500000 3.444000 53.686647 61.468750 13175 2 0.000000 1 2.500000 5.740000 49.709858 61.468750 13176 2 0.000000 -1 2.500000 5.740000 49.709858 61.468750 13177 2 0.000000 1 2.500000 8.036000 58.989032 1.756250 @@ -13195,7 +13195,7 @@ Atoms 13179 2 0.000000 1 2.500000 10.332000 62.965820 1.756250 13180 2 0.000000 -1 2.500000 10.332000 62.965820 1.756250 13181 2 0.000000 1 2.500000 3.444000 61.640224 5.268750 -13182 2 0.000000 -1.000000 2.500000 3.444000 61.640224 5.268750 +13182 2 0.000000 -1 2.500000 3.444000 61.640224 5.268750 13183 2 0.000000 1 2.500000 5.740000 57.663435 5.268750 13184 2 0.000000 -1 2.500000 5.740000 57.663435 5.268750 13185 2 0.000000 1 2.500000 8.036000 58.989032 8.781250 @@ -13203,7 +13203,7 @@ Atoms 13187 2 0.000000 1 2.500000 10.332000 62.965820 8.781250 13188 2 0.000000 -1 2.500000 10.332000 62.965820 8.781250 13189 2 0.000000 1 2.500000 3.444000 61.640224 12.293750 -13190 2 0.000000 -1.000000 2.500000 3.444000 61.640224 12.293750 +13190 2 0.000000 -1 2.500000 3.444000 61.640224 12.293750 13191 2 0.000000 1 2.500000 5.740000 57.663435 12.293750 13192 2 0.000000 -1 2.500000 5.740000 57.663435 12.293750 13193 2 0.000000 1 2.500000 8.036000 58.989032 15.806250 @@ -13211,7 +13211,7 @@ Atoms 13195 2 0.000000 1 2.500000 10.332000 62.965820 15.806250 13196 2 0.000000 -1 2.500000 10.332000 62.965820 15.806250 13197 2 0.000000 1 2.500000 3.444000 61.640224 19.318750 -13198 2 0.000000 -1.000000 2.500000 3.444000 61.640224 19.318750 +13198 2 0.000000 -1 2.500000 3.444000 61.640224 19.318750 13199 2 0.000000 1 2.500000 5.740000 57.663435 19.318750 13200 2 0.000000 -1 2.500000 5.740000 57.663435 19.318750 13201 2 0.000000 1 2.500000 8.036000 58.989032 22.831250 @@ -13219,7 +13219,7 @@ Atoms 13203 2 0.000000 1 2.500000 10.332000 62.965820 22.831250 13204 2 0.000000 -1 2.500000 10.332000 62.965820 22.831250 13205 2 0.000000 1 2.500000 3.444000 61.640224 26.343750 -13206 2 0.000000 -1.000000 2.500000 3.444000 61.640224 26.343750 +13206 2 0.000000 -1 2.500000 3.444000 61.640224 26.343750 13207 2 0.000000 1 2.500000 5.740000 57.663435 26.343750 13208 2 0.000000 -1 2.500000 5.740000 57.663435 26.343750 13209 2 0.000000 1 2.500000 8.036000 58.989032 29.856250 @@ -13227,7 +13227,7 @@ Atoms 13211 2 0.000000 1 2.500000 10.332000 62.965820 29.856250 13212 2 0.000000 -1 2.500000 10.332000 62.965820 29.856250 13213 2 0.000000 1 2.500000 3.444000 61.640224 33.368750 -13214 2 0.000000 -1.000000 2.500000 3.444000 61.640224 33.368750 +13214 2 0.000000 -1 2.500000 3.444000 61.640224 33.368750 13215 2 0.000000 1 2.500000 5.740000 57.663435 33.368750 13216 2 0.000000 -1 2.500000 5.740000 57.663435 33.368750 13217 2 0.000000 1 2.500000 8.036000 58.989032 36.881250 @@ -13235,7 +13235,7 @@ Atoms 13219 2 0.000000 1 2.500000 10.332000 62.965820 36.881250 13220 2 0.000000 -1 2.500000 10.332000 62.965820 36.881250 13221 2 0.000000 1 2.500000 3.444000 61.640224 40.393750 -13222 2 0.000000 -1.000000 2.500000 3.444000 61.640224 40.393750 +13222 2 0.000000 -1 2.500000 3.444000 61.640224 40.393750 13223 2 0.000000 1 2.500000 5.740000 57.663435 40.393750 13224 2 0.000000 -1 2.500000 5.740000 57.663435 40.393750 13225 2 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2 0.000000 1 2.500000 8.036000 58.989032 57.956250 @@ -13259,7 +13259,7 @@ Atoms 13243 2 0.000000 1 2.500000 10.332000 62.965820 57.956250 13244 2 0.000000 -1 2.500000 10.332000 62.965820 57.956250 13245 2 0.000000 1 2.500000 3.444000 61.640224 61.468750 -13246 2 0.000000 -1.000000 2.500000 3.444000 61.640224 61.468750 +13246 2 0.000000 -1 2.500000 3.444000 61.640224 61.468750 13247 2 0.000000 1 2.500000 5.740000 57.663435 61.468750 13248 2 0.000000 -1 2.500000 5.740000 57.663435 61.468750 13249 2 0.000000 1 2.500000 12.628000 3.313991 1.756250 @@ -13267,7 +13267,7 @@ Atoms 13251 2 0.000000 1 2.500000 14.924000 7.290779 1.756250 13252 2 0.000000 -1 2.500000 14.924000 7.290779 1.756250 13253 2 0.000000 1 2.500000 8.036000 5.965183 5.268750 -13254 2 0.000000 -1.000000 2.500000 8.036000 5.965183 5.268750 +13254 2 0.000000 -1 2.500000 8.036000 5.965183 5.268750 13255 2 0.000000 1 2.500000 10.332000 1.988394 5.268750 13256 2 0.000000 -1 2.500000 10.332000 1.988394 5.268750 13257 2 0.000000 1 2.500000 12.628000 3.313991 8.781250 @@ -13275,7 +13275,7 @@ Atoms 13259 2 0.000000 1 2.500000 14.924000 7.290779 8.781250 13260 2 0.000000 -1 2.500000 14.924000 7.290779 8.781250 13261 2 0.000000 1 2.500000 8.036000 5.965183 12.293750 -13262 2 0.000000 -1.000000 2.500000 8.036000 5.965183 12.293750 +13262 2 0.000000 -1 2.500000 8.036000 5.965183 12.293750 13263 2 0.000000 1 2.500000 10.332000 1.988394 12.293750 13264 2 0.000000 -1 2.500000 10.332000 1.988394 12.293750 13265 2 0.000000 1 2.500000 12.628000 3.313991 15.806250 @@ -13283,7 +13283,7 @@ Atoms 13267 2 0.000000 1 2.500000 14.924000 7.290779 15.806250 13268 2 0.000000 -1 2.500000 14.924000 7.290779 15.806250 13269 2 0.000000 1 2.500000 8.036000 5.965183 19.318750 -13270 2 0.000000 -1.000000 2.500000 8.036000 5.965183 19.318750 +13270 2 0.000000 -1 2.500000 8.036000 5.965183 19.318750 13271 2 0.000000 1 2.500000 10.332000 1.988394 19.318750 13272 2 0.000000 -1 2.500000 10.332000 1.988394 19.318750 13273 2 0.000000 1 2.500000 12.628000 3.313991 22.831250 @@ -13291,7 +13291,7 @@ Atoms 13275 2 0.000000 1 2.500000 14.924000 7.290779 22.831250 13276 2 0.000000 -1 2.500000 14.924000 7.290779 22.831250 13277 2 0.000000 1 2.500000 8.036000 5.965183 26.343750 -13278 2 0.000000 -1.000000 2.500000 8.036000 5.965183 26.343750 +13278 2 0.000000 -1 2.500000 8.036000 5.965183 26.343750 13279 2 0.000000 1 2.500000 10.332000 1.988394 26.343750 13280 2 0.000000 -1 2.500000 10.332000 1.988394 26.343750 13281 2 0.000000 1 2.500000 12.628000 3.313991 29.856250 @@ -13299,7 +13299,7 @@ Atoms 13283 2 0.000000 1 2.500000 14.924000 7.290779 29.856250 13284 2 0.000000 -1 2.500000 14.924000 7.290779 29.856250 13285 2 0.000000 1 2.500000 8.036000 5.965183 33.368750 -13286 2 0.000000 -1.000000 2.500000 8.036000 5.965183 33.368750 +13286 2 0.000000 -1 2.500000 8.036000 5.965183 33.368750 13287 2 0.000000 1 2.500000 10.332000 1.988394 33.368750 13288 2 0.000000 -1 2.500000 10.332000 1.988394 33.368750 13289 2 0.000000 1 2.500000 12.628000 3.313991 36.881250 @@ -13307,7 +13307,7 @@ Atoms 13291 2 0.000000 1 2.500000 14.924000 7.290779 36.881250 13292 2 0.000000 -1 2.500000 14.924000 7.290779 36.881250 13293 2 0.000000 1 2.500000 8.036000 5.965183 40.393750 -13294 2 0.000000 -1.000000 2.500000 8.036000 5.965183 40.393750 +13294 2 0.000000 -1 2.500000 8.036000 5.965183 40.393750 13295 2 0.000000 1 2.500000 10.332000 1.988394 40.393750 13296 2 0.000000 -1 2.500000 10.332000 1.988394 40.393750 13297 2 0.000000 1 2.500000 12.628000 3.313991 43.906250 @@ -13315,7 +13315,7 @@ Atoms 13299 2 0.000000 1 2.500000 14.924000 7.290779 43.906250 13300 2 0.000000 -1 2.500000 14.924000 7.290779 43.906250 13301 2 0.000000 1 2.500000 8.036000 5.965183 47.418750 -13302 2 0.000000 -1.000000 2.500000 8.036000 5.965183 47.418750 +13302 2 0.000000 -1 2.500000 8.036000 5.965183 47.418750 13303 2 0.000000 1 2.500000 10.332000 1.988394 47.418750 13304 2 0.000000 -1 2.500000 10.332000 1.988394 47.418750 13305 2 0.000000 1 2.500000 12.628000 3.313991 50.931250 @@ -13323,7 +13323,7 @@ Atoms 13307 2 0.000000 1 2.500000 14.924000 7.290779 50.931250 13308 2 0.000000 -1 2.500000 14.924000 7.290779 50.931250 13309 2 0.000000 1 2.500000 8.036000 5.965183 54.443750 -13310 2 0.000000 -1.000000 2.500000 8.036000 5.965183 54.443750 +13310 2 0.000000 -1 2.500000 8.036000 5.965183 54.443750 13311 2 0.000000 1 2.500000 10.332000 1.988394 54.443750 13312 2 0.000000 -1 2.500000 10.332000 1.988394 54.443750 13313 2 0.000000 1 2.500000 12.628000 3.313991 57.956250 @@ -13331,7 +13331,7 @@ Atoms 13315 2 0.000000 1 2.500000 14.924000 7.290779 57.956250 13316 2 0.000000 -1 2.500000 14.924000 7.290779 57.956250 13317 2 0.000000 1 2.500000 8.036000 5.965183 61.468750 -13318 2 0.000000 -1.000000 2.500000 8.036000 5.965183 61.468750 +13318 2 0.000000 -1 2.500000 8.036000 5.965183 61.468750 13319 2 0.000000 1 2.500000 10.332000 1.988394 61.468750 13320 2 0.000000 -1 2.500000 10.332000 1.988394 61.468750 13321 2 0.000000 1 2.500000 12.628000 11.267568 1.756250 @@ -13339,7 +13339,7 @@ Atoms 13323 2 0.000000 1 2.500000 14.924000 15.244357 1.756250 13324 2 0.000000 -1 2.500000 14.924000 15.244357 1.756250 13325 2 0.000000 1 2.500000 8.036000 13.918760 5.268750 -13326 2 0.000000 -1.000000 2.500000 8.036000 13.918760 5.268750 +13326 2 0.000000 -1 2.500000 8.036000 13.918760 5.268750 13327 2 0.000000 1 2.500000 10.332000 9.941972 5.268750 13328 2 0.000000 -1 2.500000 10.332000 9.941972 5.268750 13329 2 0.000000 1 2.500000 12.628000 11.267568 8.781250 @@ -13347,7 +13347,7 @@ Atoms 13331 2 0.000000 1 2.500000 14.924000 15.244357 8.781250 13332 2 0.000000 -1 2.500000 14.924000 15.244357 8.781250 13333 2 0.000000 1 2.500000 8.036000 13.918760 12.293750 -13334 2 0.000000 -1.000000 2.500000 8.036000 13.918760 12.293750 +13334 2 0.000000 -1 2.500000 8.036000 13.918760 12.293750 13335 2 0.000000 1 2.500000 10.332000 9.941972 12.293750 13336 2 0.000000 -1 2.500000 10.332000 9.941972 12.293750 13337 2 0.000000 1 2.500000 12.628000 11.267568 15.806250 @@ -13355,7 +13355,7 @@ Atoms 13339 2 0.000000 1 2.500000 14.924000 15.244357 15.806250 13340 2 0.000000 -1 2.500000 14.924000 15.244357 15.806250 13341 2 0.000000 1 2.500000 8.036000 13.918760 19.318750 -13342 2 0.000000 -1.000000 2.500000 8.036000 13.918760 19.318750 +13342 2 0.000000 -1 2.500000 8.036000 13.918760 19.318750 13343 2 0.000000 1 2.500000 10.332000 9.941972 19.318750 13344 2 0.000000 -1 2.500000 10.332000 9.941972 19.318750 13345 2 0.000000 1 2.500000 12.628000 11.267568 22.831250 @@ -13363,7 +13363,7 @@ Atoms 13347 2 0.000000 1 2.500000 14.924000 15.244357 22.831250 13348 2 0.000000 -1 2.500000 14.924000 15.244357 22.831250 13349 2 0.000000 1 2.500000 8.036000 13.918760 26.343750 -13350 2 0.000000 -1.000000 2.500000 8.036000 13.918760 26.343750 +13350 2 0.000000 -1 2.500000 8.036000 13.918760 26.343750 13351 2 0.000000 1 2.500000 10.332000 9.941972 26.343750 13352 2 0.000000 -1 2.500000 10.332000 9.941972 26.343750 13353 2 0.000000 1 2.500000 12.628000 11.267568 29.856250 @@ -13371,7 +13371,7 @@ Atoms 13355 2 0.000000 1 2.500000 14.924000 15.244357 29.856250 13356 2 0.000000 -1 2.500000 14.924000 15.244357 29.856250 13357 2 0.000000 1 2.500000 8.036000 13.918760 33.368750 -13358 2 0.000000 -1.000000 2.500000 8.036000 13.918760 33.368750 +13358 2 0.000000 -1 2.500000 8.036000 13.918760 33.368750 13359 2 0.000000 1 2.500000 10.332000 9.941972 33.368750 13360 2 0.000000 -1 2.500000 10.332000 9.941972 33.368750 13361 2 0.000000 1 2.500000 12.628000 11.267568 36.881250 @@ -13379,7 +13379,7 @@ Atoms 13363 2 0.000000 1 2.500000 14.924000 15.244357 36.881250 13364 2 0.000000 -1 2.500000 14.924000 15.244357 36.881250 13365 2 0.000000 1 2.500000 8.036000 13.918760 40.393750 -13366 2 0.000000 -1.000000 2.500000 8.036000 13.918760 40.393750 +13366 2 0.000000 -1 2.500000 8.036000 13.918760 40.393750 13367 2 0.000000 1 2.500000 10.332000 9.941972 40.393750 13368 2 0.000000 -1 2.500000 10.332000 9.941972 40.393750 13369 2 0.000000 1 2.500000 12.628000 11.267568 43.906250 @@ -13387,7 +13387,7 @@ Atoms 13371 2 0.000000 1 2.500000 14.924000 15.244357 43.906250 13372 2 0.000000 -1 2.500000 14.924000 15.244357 43.906250 13373 2 0.000000 1 2.500000 8.036000 13.918760 47.418750 -13374 2 0.000000 -1.000000 2.500000 8.036000 13.918760 47.418750 +13374 2 0.000000 -1 2.500000 8.036000 13.918760 47.418750 13375 2 0.000000 1 2.500000 10.332000 9.941972 47.418750 13376 2 0.000000 -1 2.500000 10.332000 9.941972 47.418750 13377 2 0.000000 1 2.500000 12.628000 11.267568 50.931250 @@ -13395,7 +13395,7 @@ Atoms 13379 2 0.000000 1 2.500000 14.924000 15.244357 50.931250 13380 2 0.000000 -1 2.500000 14.924000 15.244357 50.931250 13381 2 0.000000 1 2.500000 8.036000 13.918760 54.443750 -13382 2 0.000000 -1.000000 2.500000 8.036000 13.918760 54.443750 +13382 2 0.000000 -1 2.500000 8.036000 13.918760 54.443750 13383 2 0.000000 1 2.500000 10.332000 9.941972 54.443750 13384 2 0.000000 -1 2.500000 10.332000 9.941972 54.443750 13385 2 0.000000 1 2.500000 12.628000 11.267568 57.956250 @@ -13403,7 +13403,7 @@ Atoms 13387 2 0.000000 1 2.500000 14.924000 15.244357 57.956250 13388 2 0.000000 -1 2.500000 14.924000 15.244357 57.956250 13389 2 0.000000 1 2.500000 8.036000 13.918760 61.468750 -13390 2 0.000000 -1.000000 2.500000 8.036000 13.918760 61.468750 +13390 2 0.000000 -1 2.500000 8.036000 13.918760 61.468750 13391 2 0.000000 1 2.500000 10.332000 9.941972 61.468750 13392 2 0.000000 -1 2.500000 10.332000 9.941972 61.468750 13393 2 0.000000 1 2.500000 12.628000 19.221145 1.756250 @@ -13411,7 +13411,7 @@ Atoms 13395 2 0.000000 1 2.500000 14.924000 23.197934 1.756250 13396 2 0.000000 -1 2.500000 14.924000 23.197934 1.756250 13397 2 0.000000 1 2.500000 8.036000 21.872338 5.268750 -13398 2 0.000000 -1.000000 2.500000 8.036000 21.872338 5.268750 +13398 2 0.000000 -1 2.500000 8.036000 21.872338 5.268750 13399 2 0.000000 1 2.500000 10.332000 17.895549 5.268750 13400 2 0.000000 -1 2.500000 10.332000 17.895549 5.268750 13401 2 0.000000 1 2.500000 12.628000 19.221145 8.781250 @@ -13419,7 +13419,7 @@ Atoms 13403 2 0.000000 1 2.500000 14.924000 23.197934 8.781250 13404 2 0.000000 -1 2.500000 14.924000 23.197934 8.781250 13405 2 0.000000 1 2.500000 8.036000 21.872338 12.293750 -13406 2 0.000000 -1.000000 2.500000 8.036000 21.872338 12.293750 +13406 2 0.000000 -1 2.500000 8.036000 21.872338 12.293750 13407 2 0.000000 1 2.500000 10.332000 17.895549 12.293750 13408 2 0.000000 -1 2.500000 10.332000 17.895549 12.293750 13409 2 0.000000 1 2.500000 12.628000 19.221145 15.806250 @@ -13427,7 +13427,7 @@ Atoms 13411 2 0.000000 1 2.500000 14.924000 23.197934 15.806250 13412 2 0.000000 -1 2.500000 14.924000 23.197934 15.806250 13413 2 0.000000 1 2.500000 8.036000 21.872338 19.318750 -13414 2 0.000000 -1.000000 2.500000 8.036000 21.872338 19.318750 +13414 2 0.000000 -1 2.500000 8.036000 21.872338 19.318750 13415 2 0.000000 1 2.500000 10.332000 17.895549 19.318750 13416 2 0.000000 -1 2.500000 10.332000 17.895549 19.318750 13417 2 0.000000 1 2.500000 12.628000 19.221145 22.831250 @@ -13435,7 +13435,7 @@ Atoms 13419 2 0.000000 1 2.500000 14.924000 23.197934 22.831250 13420 2 0.000000 -1 2.500000 14.924000 23.197934 22.831250 13421 2 0.000000 1 2.500000 8.036000 21.872338 26.343750 -13422 2 0.000000 -1.000000 2.500000 8.036000 21.872338 26.343750 +13422 2 0.000000 -1 2.500000 8.036000 21.872338 26.343750 13423 2 0.000000 1 2.500000 10.332000 17.895549 26.343750 13424 2 0.000000 -1 2.500000 10.332000 17.895549 26.343750 13425 2 0.000000 1 2.500000 12.628000 19.221145 29.856250 @@ -13443,7 +13443,7 @@ Atoms 13427 2 0.000000 1 2.500000 14.924000 23.197934 29.856250 13428 2 0.000000 -1 2.500000 14.924000 23.197934 29.856250 13429 2 0.000000 1 2.500000 8.036000 21.872338 33.368750 -13430 2 0.000000 -1.000000 2.500000 8.036000 21.872338 33.368750 +13430 2 0.000000 -1 2.500000 8.036000 21.872338 33.368750 13431 2 0.000000 1 2.500000 10.332000 17.895549 33.368750 13432 2 0.000000 -1 2.500000 10.332000 17.895549 33.368750 13433 2 0.000000 1 2.500000 12.628000 19.221145 36.881250 @@ -13451,7 +13451,7 @@ Atoms 13435 2 0.000000 1 2.500000 14.924000 23.197934 36.881250 13436 2 0.000000 -1 2.500000 14.924000 23.197934 36.881250 13437 2 0.000000 1 2.500000 8.036000 21.872338 40.393750 -13438 2 0.000000 -1.000000 2.500000 8.036000 21.872338 40.393750 +13438 2 0.000000 -1 2.500000 8.036000 21.872338 40.393750 13439 2 0.000000 1 2.500000 10.332000 17.895549 40.393750 13440 2 0.000000 -1 2.500000 10.332000 17.895549 40.393750 13441 2 0.000000 1 2.500000 12.628000 19.221145 43.906250 @@ -13459,7 +13459,7 @@ Atoms 13443 2 0.000000 1 2.500000 14.924000 23.197934 43.906250 13444 2 0.000000 -1 2.500000 14.924000 23.197934 43.906250 13445 2 0.000000 1 2.500000 8.036000 21.872338 47.418750 -13446 2 0.000000 -1.000000 2.500000 8.036000 21.872338 47.418750 +13446 2 0.000000 -1 2.500000 8.036000 21.872338 47.418750 13447 2 0.000000 1 2.500000 10.332000 17.895549 47.418750 13448 2 0.000000 -1 2.500000 10.332000 17.895549 47.418750 13449 2 0.000000 1 2.500000 12.628000 19.221145 50.931250 @@ -13467,7 +13467,7 @@ Atoms 13451 2 0.000000 1 2.500000 14.924000 23.197934 50.931250 13452 2 0.000000 -1 2.500000 14.924000 23.197934 50.931250 13453 2 0.000000 1 2.500000 8.036000 21.872338 54.443750 -13454 2 0.000000 -1.000000 2.500000 8.036000 21.872338 54.443750 +13454 2 0.000000 -1 2.500000 8.036000 21.872338 54.443750 13455 2 0.000000 1 2.500000 10.332000 17.895549 54.443750 13456 2 0.000000 -1 2.500000 10.332000 17.895549 54.443750 13457 2 0.000000 1 2.500000 12.628000 19.221145 57.956250 @@ -13475,7 +13475,7 @@ Atoms 13459 2 0.000000 1 2.500000 14.924000 23.197934 57.956250 13460 2 0.000000 -1 2.500000 14.924000 23.197934 57.956250 13461 2 0.000000 1 2.500000 8.036000 21.872338 61.468750 -13462 2 0.000000 -1.000000 2.500000 8.036000 21.872338 61.468750 +13462 2 0.000000 -1 2.500000 8.036000 21.872338 61.468750 13463 2 0.000000 1 2.500000 10.332000 17.895549 61.468750 13464 2 0.000000 -1 2.500000 10.332000 17.895549 61.468750 13465 2 0.000000 1 2.500000 12.628000 27.174722 1.756250 @@ -13483,7 +13483,7 @@ Atoms 13467 2 0.000000 1 2.500000 14.924000 31.151511 1.756250 13468 2 0.000000 -1 2.500000 14.924000 31.151511 1.756250 13469 2 0.000000 1 2.500000 8.036000 29.825915 5.268750 -13470 2 0.000000 -1.000000 2.500000 8.036000 29.825915 5.268750 +13470 2 0.000000 -1 2.500000 8.036000 29.825915 5.268750 13471 2 0.000000 1 2.500000 10.332000 25.849126 5.268750 13472 2 0.000000 -1 2.500000 10.332000 25.849126 5.268750 13473 2 0.000000 1 2.500000 12.628000 27.174722 8.781250 @@ -13491,7 +13491,7 @@ Atoms 13475 2 0.000000 1 2.500000 14.924000 31.151511 8.781250 13476 2 0.000000 -1 2.500000 14.924000 31.151511 8.781250 13477 2 0.000000 1 2.500000 8.036000 29.825915 12.293750 -13478 2 0.000000 -1.000000 2.500000 8.036000 29.825915 12.293750 +13478 2 0.000000 -1 2.500000 8.036000 29.825915 12.293750 13479 2 0.000000 1 2.500000 10.332000 25.849126 12.293750 13480 2 0.000000 -1 2.500000 10.332000 25.849126 12.293750 13481 2 0.000000 1 2.500000 12.628000 27.174722 15.806250 @@ -13499,7 +13499,7 @@ Atoms 13483 2 0.000000 1 2.500000 14.924000 31.151511 15.806250 13484 2 0.000000 -1 2.500000 14.924000 31.151511 15.806250 13485 2 0.000000 1 2.500000 8.036000 29.825915 19.318750 -13486 2 0.000000 -1.000000 2.500000 8.036000 29.825915 19.318750 +13486 2 0.000000 -1 2.500000 8.036000 29.825915 19.318750 13487 2 0.000000 1 2.500000 10.332000 25.849126 19.318750 13488 2 0.000000 -1 2.500000 10.332000 25.849126 19.318750 13489 2 0.000000 1 2.500000 12.628000 27.174722 22.831250 @@ -13507,7 +13507,7 @@ Atoms 13491 2 0.000000 1 2.500000 14.924000 31.151511 22.831250 13492 2 0.000000 -1 2.500000 14.924000 31.151511 22.831250 13493 2 0.000000 1 2.500000 8.036000 29.825915 26.343750 -13494 2 0.000000 -1.000000 2.500000 8.036000 29.825915 26.343750 +13494 2 0.000000 -1 2.500000 8.036000 29.825915 26.343750 13495 2 0.000000 1 2.500000 10.332000 25.849126 26.343750 13496 2 0.000000 -1 2.500000 10.332000 25.849126 26.343750 13497 2 0.000000 1 2.500000 12.628000 27.174722 29.856250 @@ -13515,7 +13515,7 @@ Atoms 13499 2 0.000000 1 2.500000 14.924000 31.151511 29.856250 13500 2 0.000000 -1 2.500000 14.924000 31.151511 29.856250 13501 2 0.000000 1 2.500000 8.036000 29.825915 33.368750 -13502 2 0.000000 -1.000000 2.500000 8.036000 29.825915 33.368750 +13502 2 0.000000 -1 2.500000 8.036000 29.825915 33.368750 13503 2 0.000000 1 2.500000 10.332000 25.849126 33.368750 13504 2 0.000000 -1 2.500000 10.332000 25.849126 33.368750 13505 2 0.000000 1 2.500000 12.628000 27.174722 36.881250 @@ -13523,7 +13523,7 @@ Atoms 13507 2 0.000000 1 2.500000 14.924000 31.151511 36.881250 13508 2 0.000000 -1 2.500000 14.924000 31.151511 36.881250 13509 2 0.000000 1 2.500000 8.036000 29.825915 40.393750 -13510 2 0.000000 -1.000000 2.500000 8.036000 29.825915 40.393750 +13510 2 0.000000 -1 2.500000 8.036000 29.825915 40.393750 13511 2 0.000000 1 2.500000 10.332000 25.849126 40.393750 13512 2 0.000000 -1 2.500000 10.332000 25.849126 40.393750 13513 2 0.000000 1 2.500000 12.628000 27.174722 43.906250 @@ -13531,7 +13531,7 @@ Atoms 13515 2 0.000000 1 2.500000 14.924000 31.151511 43.906250 13516 2 0.000000 -1 2.500000 14.924000 31.151511 43.906250 13517 2 0.000000 1 2.500000 8.036000 29.825915 47.418750 -13518 2 0.000000 -1.000000 2.500000 8.036000 29.825915 47.418750 +13518 2 0.000000 -1 2.500000 8.036000 29.825915 47.418750 13519 2 0.000000 1 2.500000 10.332000 25.849126 47.418750 13520 2 0.000000 -1 2.500000 10.332000 25.849126 47.418750 13521 2 0.000000 1 2.500000 12.628000 27.174722 50.931250 @@ -13539,7 +13539,7 @@ Atoms 13523 2 0.000000 1 2.500000 14.924000 31.151511 50.931250 13524 2 0.000000 -1 2.500000 14.924000 31.151511 50.931250 13525 2 0.000000 1 2.500000 8.036000 29.825915 54.443750 -13526 2 0.000000 -1.000000 2.500000 8.036000 29.825915 54.443750 +13526 2 0.000000 -1 2.500000 8.036000 29.825915 54.443750 13527 2 0.000000 1 2.500000 10.332000 25.849126 54.443750 13528 2 0.000000 -1 2.500000 10.332000 25.849126 54.443750 13529 2 0.000000 1 2.500000 12.628000 27.174722 57.956250 @@ -13547,7 +13547,7 @@ Atoms 13531 2 0.000000 1 2.500000 14.924000 31.151511 57.956250 13532 2 0.000000 -1 2.500000 14.924000 31.151511 57.956250 13533 2 0.000000 1 2.500000 8.036000 29.825915 61.468750 -13534 2 0.000000 -1.000000 2.500000 8.036000 29.825915 61.468750 +13534 2 0.000000 -1 2.500000 8.036000 29.825915 61.468750 13535 2 0.000000 1 2.500000 10.332000 25.849126 61.468750 13536 2 0.000000 -1 2.500000 10.332000 25.849126 61.468750 13537 2 0.000000 1 2.500000 12.628000 35.128300 1.756250 @@ -13555,7 +13555,7 @@ Atoms 13539 2 0.000000 1 2.500000 14.924000 39.105088 1.756250 13540 2 0.000000 -1 2.500000 14.924000 39.105088 1.756250 13541 2 0.000000 1 2.500000 8.036000 37.779492 5.268750 -13542 2 0.000000 -1.000000 2.500000 8.036000 37.779492 5.268750 +13542 2 0.000000 -1 2.500000 8.036000 37.779492 5.268750 13543 2 0.000000 1 2.500000 10.332000 33.802704 5.268750 13544 2 0.000000 -1 2.500000 10.332000 33.802704 5.268750 13545 2 0.000000 1 2.500000 12.628000 35.128300 8.781250 @@ -13563,7 +13563,7 @@ Atoms 13547 2 0.000000 1 2.500000 14.924000 39.105088 8.781250 13548 2 0.000000 -1 2.500000 14.924000 39.105088 8.781250 13549 2 0.000000 1 2.500000 8.036000 37.779492 12.293750 -13550 2 0.000000 -1.000000 2.500000 8.036000 37.779492 12.293750 +13550 2 0.000000 -1 2.500000 8.036000 37.779492 12.293750 13551 2 0.000000 1 2.500000 10.332000 33.802704 12.293750 13552 2 0.000000 -1 2.500000 10.332000 33.802704 12.293750 13553 2 0.000000 1 2.500000 12.628000 35.128300 15.806250 @@ -13571,7 +13571,7 @@ Atoms 13555 2 0.000000 1 2.500000 14.924000 39.105088 15.806250 13556 2 0.000000 -1 2.500000 14.924000 39.105088 15.806250 13557 2 0.000000 1 2.500000 8.036000 37.779492 19.318750 -13558 2 0.000000 -1.000000 2.500000 8.036000 37.779492 19.318750 +13558 2 0.000000 -1 2.500000 8.036000 37.779492 19.318750 13559 2 0.000000 1 2.500000 10.332000 33.802704 19.318750 13560 2 0.000000 -1 2.500000 10.332000 33.802704 19.318750 13561 2 0.000000 1 2.500000 12.628000 35.128300 22.831250 @@ -13579,7 +13579,7 @@ Atoms 13563 2 0.000000 1 2.500000 14.924000 39.105088 22.831250 13564 2 0.000000 -1 2.500000 14.924000 39.105088 22.831250 13565 2 0.000000 1 2.500000 8.036000 37.779492 26.343750 -13566 2 0.000000 -1.000000 2.500000 8.036000 37.779492 26.343750 +13566 2 0.000000 -1 2.500000 8.036000 37.779492 26.343750 13567 2 0.000000 1 2.500000 10.332000 33.802704 26.343750 13568 2 0.000000 -1 2.500000 10.332000 33.802704 26.343750 13569 2 0.000000 1 2.500000 12.628000 35.128300 29.856250 @@ -13587,7 +13587,7 @@ Atoms 13571 2 0.000000 1 2.500000 14.924000 39.105088 29.856250 13572 2 0.000000 -1 2.500000 14.924000 39.105088 29.856250 13573 2 0.000000 1 2.500000 8.036000 37.779492 33.368750 -13574 2 0.000000 -1.000000 2.500000 8.036000 37.779492 33.368750 +13574 2 0.000000 -1 2.500000 8.036000 37.779492 33.368750 13575 2 0.000000 1 2.500000 10.332000 33.802704 33.368750 13576 2 0.000000 -1 2.500000 10.332000 33.802704 33.368750 13577 2 0.000000 1 2.500000 12.628000 35.128300 36.881250 @@ -13595,7 +13595,7 @@ Atoms 13579 2 0.000000 1 2.500000 14.924000 39.105088 36.881250 13580 2 0.000000 -1 2.500000 14.924000 39.105088 36.881250 13581 2 0.000000 1 2.500000 8.036000 37.779492 40.393750 -13582 2 0.000000 -1.000000 2.500000 8.036000 37.779492 40.393750 +13582 2 0.000000 -1 2.500000 8.036000 37.779492 40.393750 13583 2 0.000000 1 2.500000 10.332000 33.802704 40.393750 13584 2 0.000000 -1 2.500000 10.332000 33.802704 40.393750 13585 2 0.000000 1 2.500000 12.628000 35.128300 43.906250 @@ -13603,7 +13603,7 @@ Atoms 13587 2 0.000000 1 2.500000 14.924000 39.105088 43.906250 13588 2 0.000000 -1 2.500000 14.924000 39.105088 43.906250 13589 2 0.000000 1 2.500000 8.036000 37.779492 47.418750 -13590 2 0.000000 -1.000000 2.500000 8.036000 37.779492 47.418750 +13590 2 0.000000 -1 2.500000 8.036000 37.779492 47.418750 13591 2 0.000000 1 2.500000 10.332000 33.802704 47.418750 13592 2 0.000000 -1 2.500000 10.332000 33.802704 47.418750 13593 2 0.000000 1 2.500000 12.628000 35.128300 50.931250 @@ -13611,7 +13611,7 @@ Atoms 13595 2 0.000000 1 2.500000 14.924000 39.105088 50.931250 13596 2 0.000000 -1 2.500000 14.924000 39.105088 50.931250 13597 2 0.000000 1 2.500000 8.036000 37.779492 54.443750 -13598 2 0.000000 -1.000000 2.500000 8.036000 37.779492 54.443750 +13598 2 0.000000 -1 2.500000 8.036000 37.779492 54.443750 13599 2 0.000000 1 2.500000 10.332000 33.802704 54.443750 13600 2 0.000000 -1 2.500000 10.332000 33.802704 54.443750 13601 2 0.000000 1 2.500000 12.628000 35.128300 57.956250 @@ -13619,7 +13619,7 @@ Atoms 13603 2 0.000000 1 2.500000 14.924000 39.105088 57.956250 13604 2 0.000000 -1 2.500000 14.924000 39.105088 57.956250 13605 2 0.000000 1 2.500000 8.036000 37.779492 61.468750 -13606 2 0.000000 -1.000000 2.500000 8.036000 37.779492 61.468750 +13606 2 0.000000 -1 2.500000 8.036000 37.779492 61.468750 13607 2 0.000000 1 2.500000 10.332000 33.802704 61.468750 13608 2 0.000000 -1 2.500000 10.332000 33.802704 61.468750 13609 2 0.000000 1 2.500000 12.628000 43.081877 1.756250 @@ -13627,7 +13627,7 @@ Atoms 13611 2 0.000000 1 2.500000 14.924000 47.058666 1.756250 13612 2 0.000000 -1 2.500000 14.924000 47.058666 1.756250 13613 2 0.000000 1 2.500000 8.036000 45.733070 5.268750 -13614 2 0.000000 -1.000000 2.500000 8.036000 45.733070 5.268750 +13614 2 0.000000 -1 2.500000 8.036000 45.733070 5.268750 13615 2 0.000000 1 2.500000 10.332000 41.756281 5.268750 13616 2 0.000000 -1 2.500000 10.332000 41.756281 5.268750 13617 2 0.000000 1 2.500000 12.628000 43.081877 8.781250 @@ -13635,7 +13635,7 @@ Atoms 13619 2 0.000000 1 2.500000 14.924000 47.058666 8.781250 13620 2 0.000000 -1 2.500000 14.924000 47.058666 8.781250 13621 2 0.000000 1 2.500000 8.036000 45.733070 12.293750 -13622 2 0.000000 -1.000000 2.500000 8.036000 45.733070 12.293750 +13622 2 0.000000 -1 2.500000 8.036000 45.733070 12.293750 13623 2 0.000000 1 2.500000 10.332000 41.756281 12.293750 13624 2 0.000000 -1 2.500000 10.332000 41.756281 12.293750 13625 2 0.000000 1 2.500000 12.628000 43.081877 15.806250 @@ -13643,7 +13643,7 @@ Atoms 13627 2 0.000000 1 2.500000 14.924000 47.058666 15.806250 13628 2 0.000000 -1 2.500000 14.924000 47.058666 15.806250 13629 2 0.000000 1 2.500000 8.036000 45.733070 19.318750 -13630 2 0.000000 -1.000000 2.500000 8.036000 45.733070 19.318750 +13630 2 0.000000 -1 2.500000 8.036000 45.733070 19.318750 13631 2 0.000000 1 2.500000 10.332000 41.756281 19.318750 13632 2 0.000000 -1 2.500000 10.332000 41.756281 19.318750 13633 2 0.000000 1 2.500000 12.628000 43.081877 22.831250 @@ -13651,7 +13651,7 @@ Atoms 13635 2 0.000000 1 2.500000 14.924000 47.058666 22.831250 13636 2 0.000000 -1 2.500000 14.924000 47.058666 22.831250 13637 2 0.000000 1 2.500000 8.036000 45.733070 26.343750 -13638 2 0.000000 -1.000000 2.500000 8.036000 45.733070 26.343750 +13638 2 0.000000 -1 2.500000 8.036000 45.733070 26.343750 13639 2 0.000000 1 2.500000 10.332000 41.756281 26.343750 13640 2 0.000000 -1 2.500000 10.332000 41.756281 26.343750 13641 2 0.000000 1 2.500000 12.628000 43.081877 29.856250 @@ -13659,7 +13659,7 @@ Atoms 13643 2 0.000000 1 2.500000 14.924000 47.058666 29.856250 13644 2 0.000000 -1 2.500000 14.924000 47.058666 29.856250 13645 2 0.000000 1 2.500000 8.036000 45.733070 33.368750 -13646 2 0.000000 -1.000000 2.500000 8.036000 45.733070 33.368750 +13646 2 0.000000 -1 2.500000 8.036000 45.733070 33.368750 13647 2 0.000000 1 2.500000 10.332000 41.756281 33.368750 13648 2 0.000000 -1 2.500000 10.332000 41.756281 33.368750 13649 2 0.000000 1 2.500000 12.628000 43.081877 36.881250 @@ -13667,7 +13667,7 @@ Atoms 13651 2 0.000000 1 2.500000 14.924000 47.058666 36.881250 13652 2 0.000000 -1 2.500000 14.924000 47.058666 36.881250 13653 2 0.000000 1 2.500000 8.036000 45.733070 40.393750 -13654 2 0.000000 -1.000000 2.500000 8.036000 45.733070 40.393750 +13654 2 0.000000 -1 2.500000 8.036000 45.733070 40.393750 13655 2 0.000000 1 2.500000 10.332000 41.756281 40.393750 13656 2 0.000000 -1 2.500000 10.332000 41.756281 40.393750 13657 2 0.000000 1 2.500000 12.628000 43.081877 43.906250 @@ -13675,7 +13675,7 @@ Atoms 13659 2 0.000000 1 2.500000 14.924000 47.058666 43.906250 13660 2 0.000000 -1 2.500000 14.924000 47.058666 43.906250 13661 2 0.000000 1 2.500000 8.036000 45.733070 47.418750 -13662 2 0.000000 -1.000000 2.500000 8.036000 45.733070 47.418750 +13662 2 0.000000 -1 2.500000 8.036000 45.733070 47.418750 13663 2 0.000000 1 2.500000 10.332000 41.756281 47.418750 13664 2 0.000000 -1 2.500000 10.332000 41.756281 47.418750 13665 2 0.000000 1 2.500000 12.628000 43.081877 50.931250 @@ -13683,7 +13683,7 @@ Atoms 13667 2 0.000000 1 2.500000 14.924000 47.058666 50.931250 13668 2 0.000000 -1 2.500000 14.924000 47.058666 50.931250 13669 2 0.000000 1 2.500000 8.036000 45.733070 54.443750 -13670 2 0.000000 -1.000000 2.500000 8.036000 45.733070 54.443750 +13670 2 0.000000 -1 2.500000 8.036000 45.733070 54.443750 13671 2 0.000000 1 2.500000 10.332000 41.756281 54.443750 13672 2 0.000000 -1 2.500000 10.332000 41.756281 54.443750 13673 2 0.000000 1 2.500000 12.628000 43.081877 57.956250 @@ -13691,7 +13691,7 @@ Atoms 13675 2 0.000000 1 2.500000 14.924000 47.058666 57.956250 13676 2 0.000000 -1 2.500000 14.924000 47.058666 57.956250 13677 2 0.000000 1 2.500000 8.036000 45.733070 61.468750 -13678 2 0.000000 -1.000000 2.500000 8.036000 45.733070 61.468750 +13678 2 0.000000 -1 2.500000 8.036000 45.733070 61.468750 13679 2 0.000000 1 2.500000 10.332000 41.756281 61.468750 13680 2 0.000000 -1 2.500000 10.332000 41.756281 61.468750 13681 2 0.000000 1 2.500000 12.628000 51.035454 1.756250 @@ -13699,7 +13699,7 @@ Atoms 13683 2 0.000000 1 2.500000 14.924000 55.012243 1.756250 13684 2 0.000000 -1 2.500000 14.924000 55.012243 1.756250 13685 2 0.000000 1 2.500000 8.036000 53.686647 5.268750 -13686 2 0.000000 -1.000000 2.500000 8.036000 53.686647 5.268750 +13686 2 0.000000 -1 2.500000 8.036000 53.686647 5.268750 13687 2 0.000000 1 2.500000 10.332000 49.709858 5.268750 13688 2 0.000000 -1 2.500000 10.332000 49.709858 5.268750 13689 2 0.000000 1 2.500000 12.628000 51.035454 8.781250 @@ -13707,7 +13707,7 @@ Atoms 13691 2 0.000000 1 2.500000 14.924000 55.012243 8.781250 13692 2 0.000000 -1 2.500000 14.924000 55.012243 8.781250 13693 2 0.000000 1 2.500000 8.036000 53.686647 12.293750 -13694 2 0.000000 -1.000000 2.500000 8.036000 53.686647 12.293750 +13694 2 0.000000 -1 2.500000 8.036000 53.686647 12.293750 13695 2 0.000000 1 2.500000 10.332000 49.709858 12.293750 13696 2 0.000000 -1 2.500000 10.332000 49.709858 12.293750 13697 2 0.000000 1 2.500000 12.628000 51.035454 15.806250 @@ -13715,7 +13715,7 @@ Atoms 13699 2 0.000000 1 2.500000 14.924000 55.012243 15.806250 13700 2 0.000000 -1 2.500000 14.924000 55.012243 15.806250 13701 2 0.000000 1 2.500000 8.036000 53.686647 19.318750 -13702 2 0.000000 -1.000000 2.500000 8.036000 53.686647 19.318750 +13702 2 0.000000 -1 2.500000 8.036000 53.686647 19.318750 13703 2 0.000000 1 2.500000 10.332000 49.709858 19.318750 13704 2 0.000000 -1 2.500000 10.332000 49.709858 19.318750 13705 2 0.000000 1 2.500000 12.628000 51.035454 22.831250 @@ -13723,7 +13723,7 @@ Atoms 13707 2 0.000000 1 2.500000 14.924000 55.012243 22.831250 13708 2 0.000000 -1 2.500000 14.924000 55.012243 22.831250 13709 2 0.000000 1 2.500000 8.036000 53.686647 26.343750 -13710 2 0.000000 -1.000000 2.500000 8.036000 53.686647 26.343750 +13710 2 0.000000 -1 2.500000 8.036000 53.686647 26.343750 13711 2 0.000000 1 2.500000 10.332000 49.709858 26.343750 13712 2 0.000000 -1 2.500000 10.332000 49.709858 26.343750 13713 2 0.000000 1 2.500000 12.628000 51.035454 29.856250 @@ -13731,7 +13731,7 @@ Atoms 13715 2 0.000000 1 2.500000 14.924000 55.012243 29.856250 13716 2 0.000000 -1 2.500000 14.924000 55.012243 29.856250 13717 2 0.000000 1 2.500000 8.036000 53.686647 33.368750 -13718 2 0.000000 -1.000000 2.500000 8.036000 53.686647 33.368750 +13718 2 0.000000 -1 2.500000 8.036000 53.686647 33.368750 13719 2 0.000000 1 2.500000 10.332000 49.709858 33.368750 13720 2 0.000000 -1 2.500000 10.332000 49.709858 33.368750 13721 2 0.000000 1 2.500000 12.628000 51.035454 36.881250 @@ -13739,7 +13739,7 @@ Atoms 13723 2 0.000000 1 2.500000 14.924000 55.012243 36.881250 13724 2 0.000000 -1 2.500000 14.924000 55.012243 36.881250 13725 2 0.000000 1 2.500000 8.036000 53.686647 40.393750 -13726 2 0.000000 -1.000000 2.500000 8.036000 53.686647 40.393750 +13726 2 0.000000 -1 2.500000 8.036000 53.686647 40.393750 13727 2 0.000000 1 2.500000 10.332000 49.709858 40.393750 13728 2 0.000000 -1 2.500000 10.332000 49.709858 40.393750 13729 2 0.000000 1 2.500000 12.628000 51.035454 43.906250 @@ -13747,7 +13747,7 @@ Atoms 13731 2 0.000000 1 2.500000 14.924000 55.012243 43.906250 13732 2 0.000000 -1 2.500000 14.924000 55.012243 43.906250 13733 2 0.000000 1 2.500000 8.036000 53.686647 47.418750 -13734 2 0.000000 -1.000000 2.500000 8.036000 53.686647 47.418750 +13734 2 0.000000 -1 2.500000 8.036000 53.686647 47.418750 13735 2 0.000000 1 2.500000 10.332000 49.709858 47.418750 13736 2 0.000000 -1 2.500000 10.332000 49.709858 47.418750 13737 2 0.000000 1 2.500000 12.628000 51.035454 50.931250 @@ -13755,7 +13755,7 @@ Atoms 13739 2 0.000000 1 2.500000 14.924000 55.012243 50.931250 13740 2 0.000000 -1 2.500000 14.924000 55.012243 50.931250 13741 2 0.000000 1 2.500000 8.036000 53.686647 54.443750 -13742 2 0.000000 -1.000000 2.500000 8.036000 53.686647 54.443750 +13742 2 0.000000 -1 2.500000 8.036000 53.686647 54.443750 13743 2 0.000000 1 2.500000 10.332000 49.709858 54.443750 13744 2 0.000000 -1 2.500000 10.332000 49.709858 54.443750 13745 2 0.000000 1 2.500000 12.628000 51.035454 57.956250 @@ -13763,7 +13763,7 @@ Atoms 13747 2 0.000000 1 2.500000 14.924000 55.012243 57.956250 13748 2 0.000000 -1 2.500000 14.924000 55.012243 57.956250 13749 2 0.000000 1 2.500000 8.036000 53.686647 61.468750 -13750 2 0.000000 -1.000000 2.500000 8.036000 53.686647 61.468750 +13750 2 0.000000 -1 2.500000 8.036000 53.686647 61.468750 13751 2 0.000000 1 2.500000 10.332000 49.709858 61.468750 13752 2 0.000000 -1 2.500000 10.332000 49.709858 61.468750 13753 2 0.000000 1 2.500000 12.628000 58.989032 1.756250 @@ -13771,7 +13771,7 @@ Atoms 13755 2 0.000000 1 2.500000 14.924000 62.965820 1.756250 13756 2 0.000000 -1 2.500000 14.924000 62.965820 1.756250 13757 2 0.000000 1 2.500000 8.036000 61.640224 5.268750 -13758 2 0.000000 -1.000000 2.500000 8.036000 61.640224 5.268750 +13758 2 0.000000 -1 2.500000 8.036000 61.640224 5.268750 13759 2 0.000000 1 2.500000 10.332000 57.663435 5.268750 13760 2 0.000000 -1 2.500000 10.332000 57.663435 5.268750 13761 2 0.000000 1 2.500000 12.628000 58.989032 8.781250 @@ -13779,7 +13779,7 @@ Atoms 13763 2 0.000000 1 2.500000 14.924000 62.965820 8.781250 13764 2 0.000000 -1 2.500000 14.924000 62.965820 8.781250 13765 2 0.000000 1 2.500000 8.036000 61.640224 12.293750 -13766 2 0.000000 -1.000000 2.500000 8.036000 61.640224 12.293750 +13766 2 0.000000 -1 2.500000 8.036000 61.640224 12.293750 13767 2 0.000000 1 2.500000 10.332000 57.663435 12.293750 13768 2 0.000000 -1 2.500000 10.332000 57.663435 12.293750 13769 2 0.000000 1 2.500000 12.628000 58.989032 15.806250 @@ -13787,7 +13787,7 @@ Atoms 13771 2 0.000000 1 2.500000 14.924000 62.965820 15.806250 13772 2 0.000000 -1 2.500000 14.924000 62.965820 15.806250 13773 2 0.000000 1 2.500000 8.036000 61.640224 19.318750 -13774 2 0.000000 -1.000000 2.500000 8.036000 61.640224 19.318750 +13774 2 0.000000 -1 2.500000 8.036000 61.640224 19.318750 13775 2 0.000000 1 2.500000 10.332000 57.663435 19.318750 13776 2 0.000000 -1 2.500000 10.332000 57.663435 19.318750 13777 2 0.000000 1 2.500000 12.628000 58.989032 22.831250 @@ -13795,7 +13795,7 @@ Atoms 13779 2 0.000000 1 2.500000 14.924000 62.965820 22.831250 13780 2 0.000000 -1 2.500000 14.924000 62.965820 22.831250 13781 2 0.000000 1 2.500000 8.036000 61.640224 26.343750 -13782 2 0.000000 -1.000000 2.500000 8.036000 61.640224 26.343750 +13782 2 0.000000 -1 2.500000 8.036000 61.640224 26.343750 13783 2 0.000000 1 2.500000 10.332000 57.663435 26.343750 13784 2 0.000000 -1 2.500000 10.332000 57.663435 26.343750 13785 2 0.000000 1 2.500000 12.628000 58.989032 29.856250 @@ -13803,7 +13803,7 @@ Atoms 13787 2 0.000000 1 2.500000 14.924000 62.965820 29.856250 13788 2 0.000000 -1 2.500000 14.924000 62.965820 29.856250 13789 2 0.000000 1 2.500000 8.036000 61.640224 33.368750 -13790 2 0.000000 -1.000000 2.500000 8.036000 61.640224 33.368750 +13790 2 0.000000 -1 2.500000 8.036000 61.640224 33.368750 13791 2 0.000000 1 2.500000 10.332000 57.663435 33.368750 13792 2 0.000000 -1 2.500000 10.332000 57.663435 33.368750 13793 2 0.000000 1 2.500000 12.628000 58.989032 36.881250 @@ -13811,7 +13811,7 @@ Atoms 13795 2 0.000000 1 2.500000 14.924000 62.965820 36.881250 13796 2 0.000000 -1 2.500000 14.924000 62.965820 36.881250 13797 2 0.000000 1 2.500000 8.036000 61.640224 40.393750 -13798 2 0.000000 -1.000000 2.500000 8.036000 61.640224 40.393750 +13798 2 0.000000 -1 2.500000 8.036000 61.640224 40.393750 13799 2 0.000000 1 2.500000 10.332000 57.663435 40.393750 13800 2 0.000000 -1 2.500000 10.332000 57.663435 40.393750 13801 2 0.000000 1 2.500000 12.628000 58.989032 43.906250 @@ -13819,7 +13819,7 @@ Atoms 13803 2 0.000000 1 2.500000 14.924000 62.965820 43.906250 13804 2 0.000000 -1 2.500000 14.924000 62.965820 43.906250 13805 2 0.000000 1 2.500000 8.036000 61.640224 47.418750 -13806 2 0.000000 -1.000000 2.500000 8.036000 61.640224 47.418750 +13806 2 0.000000 -1 2.500000 8.036000 61.640224 47.418750 13807 2 0.000000 1 2.500000 10.332000 57.663435 47.418750 13808 2 0.000000 -1 2.500000 10.332000 57.663435 47.418750 13809 2 0.000000 1 2.500000 12.628000 58.989032 50.931250 @@ -13827,7 +13827,7 @@ Atoms 13811 2 0.000000 1 2.500000 14.924000 62.965820 50.931250 13812 2 0.000000 -1 2.500000 14.924000 62.965820 50.931250 13813 2 0.000000 1 2.500000 8.036000 61.640224 54.443750 -13814 2 0.000000 -1.000000 2.500000 8.036000 61.640224 54.443750 +13814 2 0.000000 -1 2.500000 8.036000 61.640224 54.443750 13815 2 0.000000 1 2.500000 10.332000 57.663435 54.443750 13816 2 0.000000 -1 2.500000 10.332000 57.663435 54.443750 13817 2 0.000000 1 2.500000 12.628000 58.989032 57.956250 @@ -13835,7 +13835,7 @@ Atoms 13819 2 0.000000 1 2.500000 14.924000 62.965820 57.956250 13820 2 0.000000 -1 2.500000 14.924000 62.965820 57.956250 13821 2 0.000000 1 2.500000 8.036000 61.640224 61.468750 -13822 2 0.000000 -1.000000 2.500000 8.036000 61.640224 61.468750 +13822 2 0.000000 -1 2.500000 8.036000 61.640224 61.468750 13823 2 0.000000 1 2.500000 10.332000 57.663435 61.468750 13824 2 0.000000 -1 2.500000 10.332000 57.663435 61.468750 13825 2 0.000000 1 2.500000 17.220000 3.313991 1.756250 @@ -13843,7 +13843,7 @@ Atoms 13827 2 0.000000 1 2.500000 19.516000 7.290779 1.756250 13828 2 0.000000 -1 2.500000 19.516000 7.290779 1.756250 13829 2 0.000000 1 2.500000 12.628000 5.965183 5.268750 -13830 2 0.000000 -1.000000 2.500000 12.628000 5.965183 5.268750 +13830 2 0.000000 -1 2.500000 12.628000 5.965183 5.268750 13831 2 0.000000 1 2.500000 14.924000 1.988394 5.268750 13832 2 0.000000 -1 2.500000 14.924000 1.988394 5.268750 13833 2 0.000000 1 2.500000 17.220000 3.313991 8.781250 @@ -13851,7 +13851,7 @@ Atoms 13835 2 0.000000 1 2.500000 19.516000 7.290779 8.781250 13836 2 0.000000 -1 2.500000 19.516000 7.290779 8.781250 13837 2 0.000000 1 2.500000 12.628000 5.965183 12.293750 -13838 2 0.000000 -1.000000 2.500000 12.628000 5.965183 12.293750 +13838 2 0.000000 -1 2.500000 12.628000 5.965183 12.293750 13839 2 0.000000 1 2.500000 14.924000 1.988394 12.293750 13840 2 0.000000 -1 2.500000 14.924000 1.988394 12.293750 13841 2 0.000000 1 2.500000 17.220000 3.313991 15.806250 @@ -13859,7 +13859,7 @@ Atoms 13843 2 0.000000 1 2.500000 19.516000 7.290779 15.806250 13844 2 0.000000 -1 2.500000 19.516000 7.290779 15.806250 13845 2 0.000000 1 2.500000 12.628000 5.965183 19.318750 -13846 2 0.000000 -1.000000 2.500000 12.628000 5.965183 19.318750 +13846 2 0.000000 -1 2.500000 12.628000 5.965183 19.318750 13847 2 0.000000 1 2.500000 14.924000 1.988394 19.318750 13848 2 0.000000 -1 2.500000 14.924000 1.988394 19.318750 13849 2 0.000000 1 2.500000 17.220000 3.313991 22.831250 @@ -13867,7 +13867,7 @@ Atoms 13851 2 0.000000 1 2.500000 19.516000 7.290779 22.831250 13852 2 0.000000 -1 2.500000 19.516000 7.290779 22.831250 13853 2 0.000000 1 2.500000 12.628000 5.965183 26.343750 -13854 2 0.000000 -1.000000 2.500000 12.628000 5.965183 26.343750 +13854 2 0.000000 -1 2.500000 12.628000 5.965183 26.343750 13855 2 0.000000 1 2.500000 14.924000 1.988394 26.343750 13856 2 0.000000 -1 2.500000 14.924000 1.988394 26.343750 13857 2 0.000000 1 2.500000 17.220000 3.313991 29.856250 @@ -13875,7 +13875,7 @@ Atoms 13859 2 0.000000 1 2.500000 19.516000 7.290779 29.856250 13860 2 0.000000 -1 2.500000 19.516000 7.290779 29.856250 13861 2 0.000000 1 2.500000 12.628000 5.965183 33.368750 -13862 2 0.000000 -1.000000 2.500000 12.628000 5.965183 33.368750 +13862 2 0.000000 -1 2.500000 12.628000 5.965183 33.368750 13863 2 0.000000 1 2.500000 14.924000 1.988394 33.368750 13864 2 0.000000 -1 2.500000 14.924000 1.988394 33.368750 13865 2 0.000000 1 2.500000 17.220000 3.313991 36.881250 @@ -13883,7 +13883,7 @@ Atoms 13867 2 0.000000 1 2.500000 19.516000 7.290779 36.881250 13868 2 0.000000 -1 2.500000 19.516000 7.290779 36.881250 13869 2 0.000000 1 2.500000 12.628000 5.965183 40.393750 -13870 2 0.000000 -1.000000 2.500000 12.628000 5.965183 40.393750 +13870 2 0.000000 -1 2.500000 12.628000 5.965183 40.393750 13871 2 0.000000 1 2.500000 14.924000 1.988394 40.393750 13872 2 0.000000 -1 2.500000 14.924000 1.988394 40.393750 13873 2 0.000000 1 2.500000 17.220000 3.313991 43.906250 @@ -13891,7 +13891,7 @@ Atoms 13875 2 0.000000 1 2.500000 19.516000 7.290779 43.906250 13876 2 0.000000 -1 2.500000 19.516000 7.290779 43.906250 13877 2 0.000000 1 2.500000 12.628000 5.965183 47.418750 -13878 2 0.000000 -1.000000 2.500000 12.628000 5.965183 47.418750 +13878 2 0.000000 -1 2.500000 12.628000 5.965183 47.418750 13879 2 0.000000 1 2.500000 14.924000 1.988394 47.418750 13880 2 0.000000 -1 2.500000 14.924000 1.988394 47.418750 13881 2 0.000000 1 2.500000 17.220000 3.313991 50.931250 @@ -13899,7 +13899,7 @@ Atoms 13883 2 0.000000 1 2.500000 19.516000 7.290779 50.931250 13884 2 0.000000 -1 2.500000 19.516000 7.290779 50.931250 13885 2 0.000000 1 2.500000 12.628000 5.965183 54.443750 -13886 2 0.000000 -1.000000 2.500000 12.628000 5.965183 54.443750 +13886 2 0.000000 -1 2.500000 12.628000 5.965183 54.443750 13887 2 0.000000 1 2.500000 14.924000 1.988394 54.443750 13888 2 0.000000 -1 2.500000 14.924000 1.988394 54.443750 13889 2 0.000000 1 2.500000 17.220000 3.313991 57.956250 @@ -13907,7 +13907,7 @@ Atoms 13891 2 0.000000 1 2.500000 19.516000 7.290779 57.956250 13892 2 0.000000 -1 2.500000 19.516000 7.290779 57.956250 13893 2 0.000000 1 2.500000 12.628000 5.965183 61.468750 -13894 2 0.000000 -1.000000 2.500000 12.628000 5.965183 61.468750 +13894 2 0.000000 -1 2.500000 12.628000 5.965183 61.468750 13895 2 0.000000 1 2.500000 14.924000 1.988394 61.468750 13896 2 0.000000 -1 2.500000 14.924000 1.988394 61.468750 13897 2 0.000000 1 2.500000 17.220000 11.267568 1.756250 @@ -13915,7 +13915,7 @@ Atoms 13899 2 0.000000 1 2.500000 19.516000 15.244357 1.756250 13900 2 0.000000 -1 2.500000 19.516000 15.244357 1.756250 13901 2 0.000000 1 2.500000 12.628000 13.918760 5.268750 -13902 2 0.000000 -1.000000 2.500000 12.628000 13.918760 5.268750 +13902 2 0.000000 -1 2.500000 12.628000 13.918760 5.268750 13903 2 0.000000 1 2.500000 14.924000 9.941972 5.268750 13904 2 0.000000 -1 2.500000 14.924000 9.941972 5.268750 13905 2 0.000000 1 2.500000 17.220000 11.267568 8.781250 @@ -13923,7 +13923,7 @@ Atoms 13907 2 0.000000 1 2.500000 19.516000 15.244357 8.781250 13908 2 0.000000 -1 2.500000 19.516000 15.244357 8.781250 13909 2 0.000000 1 2.500000 12.628000 13.918760 12.293750 -13910 2 0.000000 -1.000000 2.500000 12.628000 13.918760 12.293750 +13910 2 0.000000 -1 2.500000 12.628000 13.918760 12.293750 13911 2 0.000000 1 2.500000 14.924000 9.941972 12.293750 13912 2 0.000000 -1 2.500000 14.924000 9.941972 12.293750 13913 2 0.000000 1 2.500000 17.220000 11.267568 15.806250 @@ -13931,7 +13931,7 @@ Atoms 13915 2 0.000000 1 2.500000 19.516000 15.244357 15.806250 13916 2 0.000000 -1 2.500000 19.516000 15.244357 15.806250 13917 2 0.000000 1 2.500000 12.628000 13.918760 19.318750 -13918 2 0.000000 -1.000000 2.500000 12.628000 13.918760 19.318750 +13918 2 0.000000 -1 2.500000 12.628000 13.918760 19.318750 13919 2 0.000000 1 2.500000 14.924000 9.941972 19.318750 13920 2 0.000000 -1 2.500000 14.924000 9.941972 19.318750 13921 2 0.000000 1 2.500000 17.220000 11.267568 22.831250 @@ -13939,7 +13939,7 @@ Atoms 13923 2 0.000000 1 2.500000 19.516000 15.244357 22.831250 13924 2 0.000000 -1 2.500000 19.516000 15.244357 22.831250 13925 2 0.000000 1 2.500000 12.628000 13.918760 26.343750 -13926 2 0.000000 -1.000000 2.500000 12.628000 13.918760 26.343750 +13926 2 0.000000 -1 2.500000 12.628000 13.918760 26.343750 13927 2 0.000000 1 2.500000 14.924000 9.941972 26.343750 13928 2 0.000000 -1 2.500000 14.924000 9.941972 26.343750 13929 2 0.000000 1 2.500000 17.220000 11.267568 29.856250 @@ -13947,7 +13947,7 @@ Atoms 13931 2 0.000000 1 2.500000 19.516000 15.244357 29.856250 13932 2 0.000000 -1 2.500000 19.516000 15.244357 29.856250 13933 2 0.000000 1 2.500000 12.628000 13.918760 33.368750 -13934 2 0.000000 -1.000000 2.500000 12.628000 13.918760 33.368750 +13934 2 0.000000 -1 2.500000 12.628000 13.918760 33.368750 13935 2 0.000000 1 2.500000 14.924000 9.941972 33.368750 13936 2 0.000000 -1 2.500000 14.924000 9.941972 33.368750 13937 2 0.000000 1 2.500000 17.220000 11.267568 36.881250 @@ -13955,7 +13955,7 @@ Atoms 13939 2 0.000000 1 2.500000 19.516000 15.244357 36.881250 13940 2 0.000000 -1 2.500000 19.516000 15.244357 36.881250 13941 2 0.000000 1 2.500000 12.628000 13.918760 40.393750 -13942 2 0.000000 -1.000000 2.500000 12.628000 13.918760 40.393750 +13942 2 0.000000 -1 2.500000 12.628000 13.918760 40.393750 13943 2 0.000000 1 2.500000 14.924000 9.941972 40.393750 13944 2 0.000000 -1 2.500000 14.924000 9.941972 40.393750 13945 2 0.000000 1 2.500000 17.220000 11.267568 43.906250 @@ -13963,7 +13963,7 @@ Atoms 13947 2 0.000000 1 2.500000 19.516000 15.244357 43.906250 13948 2 0.000000 -1 2.500000 19.516000 15.244357 43.906250 13949 2 0.000000 1 2.500000 12.628000 13.918760 47.418750 -13950 2 0.000000 -1.000000 2.500000 12.628000 13.918760 47.418750 +13950 2 0.000000 -1 2.500000 12.628000 13.918760 47.418750 13951 2 0.000000 1 2.500000 14.924000 9.941972 47.418750 13952 2 0.000000 -1 2.500000 14.924000 9.941972 47.418750 13953 2 0.000000 1 2.500000 17.220000 11.267568 50.931250 @@ -13971,7 +13971,7 @@ Atoms 13955 2 0.000000 1 2.500000 19.516000 15.244357 50.931250 13956 2 0.000000 -1 2.500000 19.516000 15.244357 50.931250 13957 2 0.000000 1 2.500000 12.628000 13.918760 54.443750 -13958 2 0.000000 -1.000000 2.500000 12.628000 13.918760 54.443750 +13958 2 0.000000 -1 2.500000 12.628000 13.918760 54.443750 13959 2 0.000000 1 2.500000 14.924000 9.941972 54.443750 13960 2 0.000000 -1 2.500000 14.924000 9.941972 54.443750 13961 2 0.000000 1 2.500000 17.220000 11.267568 57.956250 @@ -13979,7 +13979,7 @@ Atoms 13963 2 0.000000 1 2.500000 19.516000 15.244357 57.956250 13964 2 0.000000 -1 2.500000 19.516000 15.244357 57.956250 13965 2 0.000000 1 2.500000 12.628000 13.918760 61.468750 -13966 2 0.000000 -1.000000 2.500000 12.628000 13.918760 61.468750 +13966 2 0.000000 -1 2.500000 12.628000 13.918760 61.468750 13967 2 0.000000 1 2.500000 14.924000 9.941972 61.468750 13968 2 0.000000 -1 2.500000 14.924000 9.941972 61.468750 13969 2 0.000000 1 2.500000 17.220000 19.221145 1.756250 @@ -13987,7 +13987,7 @@ Atoms 13971 2 0.000000 1 2.500000 19.516000 23.197934 1.756250 13972 2 0.000000 -1 2.500000 19.516000 23.197934 1.756250 13973 2 0.000000 1 2.500000 12.628000 21.872338 5.268750 -13974 2 0.000000 -1.000000 2.500000 12.628000 21.872338 5.268750 +13974 2 0.000000 -1 2.500000 12.628000 21.872338 5.268750 13975 2 0.000000 1 2.500000 14.924000 17.895549 5.268750 13976 2 0.000000 -1 2.500000 14.924000 17.895549 5.268750 13977 2 0.000000 1 2.500000 17.220000 19.221145 8.781250 @@ -13995,7 +13995,7 @@ Atoms 13979 2 0.000000 1 2.500000 19.516000 23.197934 8.781250 13980 2 0.000000 -1 2.500000 19.516000 23.197934 8.781250 13981 2 0.000000 1 2.500000 12.628000 21.872338 12.293750 -13982 2 0.000000 -1.000000 2.500000 12.628000 21.872338 12.293750 +13982 2 0.000000 -1 2.500000 12.628000 21.872338 12.293750 13983 2 0.000000 1 2.500000 14.924000 17.895549 12.293750 13984 2 0.000000 -1 2.500000 14.924000 17.895549 12.293750 13985 2 0.000000 1 2.500000 17.220000 19.221145 15.806250 @@ -14003,7 +14003,7 @@ Atoms 13987 2 0.000000 1 2.500000 19.516000 23.197934 15.806250 13988 2 0.000000 -1 2.500000 19.516000 23.197934 15.806250 13989 2 0.000000 1 2.500000 12.628000 21.872338 19.318750 -13990 2 0.000000 -1.000000 2.500000 12.628000 21.872338 19.318750 +13990 2 0.000000 -1 2.500000 12.628000 21.872338 19.318750 13991 2 0.000000 1 2.500000 14.924000 17.895549 19.318750 13992 2 0.000000 -1 2.500000 14.924000 17.895549 19.318750 13993 2 0.000000 1 2.500000 17.220000 19.221145 22.831250 @@ -14011,7 +14011,7 @@ Atoms 13995 2 0.000000 1 2.500000 19.516000 23.197934 22.831250 13996 2 0.000000 -1 2.500000 19.516000 23.197934 22.831250 13997 2 0.000000 1 2.500000 12.628000 21.872338 26.343750 -13998 2 0.000000 -1.000000 2.500000 12.628000 21.872338 26.343750 +13998 2 0.000000 -1 2.500000 12.628000 21.872338 26.343750 13999 2 0.000000 1 2.500000 14.924000 17.895549 26.343750 14000 2 0.000000 -1 2.500000 14.924000 17.895549 26.343750 14001 2 0.000000 1 2.500000 17.220000 19.221145 29.856250 @@ -14019,7 +14019,7 @@ Atoms 14003 2 0.000000 1 2.500000 19.516000 23.197934 29.856250 14004 2 0.000000 -1 2.500000 19.516000 23.197934 29.856250 14005 2 0.000000 1 2.500000 12.628000 21.872338 33.368750 -14006 2 0.000000 -1.000000 2.500000 12.628000 21.872338 33.368750 +14006 2 0.000000 -1 2.500000 12.628000 21.872338 33.368750 14007 2 0.000000 1 2.500000 14.924000 17.895549 33.368750 14008 2 0.000000 -1 2.500000 14.924000 17.895549 33.368750 14009 2 0.000000 1 2.500000 17.220000 19.221145 36.881250 @@ -14027,7 +14027,7 @@ Atoms 14011 2 0.000000 1 2.500000 19.516000 23.197934 36.881250 14012 2 0.000000 -1 2.500000 19.516000 23.197934 36.881250 14013 2 0.000000 1 2.500000 12.628000 21.872338 40.393750 -14014 2 0.000000 -1.000000 2.500000 12.628000 21.872338 40.393750 +14014 2 0.000000 -1 2.500000 12.628000 21.872338 40.393750 14015 2 0.000000 1 2.500000 14.924000 17.895549 40.393750 14016 2 0.000000 -1 2.500000 14.924000 17.895549 40.393750 14017 2 0.000000 1 2.500000 17.220000 19.221145 43.906250 @@ -14035,7 +14035,7 @@ Atoms 14019 2 0.000000 1 2.500000 19.516000 23.197934 43.906250 14020 2 0.000000 -1 2.500000 19.516000 23.197934 43.906250 14021 2 0.000000 1 2.500000 12.628000 21.872338 47.418750 -14022 2 0.000000 -1.000000 2.500000 12.628000 21.872338 47.418750 +14022 2 0.000000 -1 2.500000 12.628000 21.872338 47.418750 14023 2 0.000000 1 2.500000 14.924000 17.895549 47.418750 14024 2 0.000000 -1 2.500000 14.924000 17.895549 47.418750 14025 2 0.000000 1 2.500000 17.220000 19.221145 50.931250 @@ -14043,7 +14043,7 @@ Atoms 14027 2 0.000000 1 2.500000 19.516000 23.197934 50.931250 14028 2 0.000000 -1 2.500000 19.516000 23.197934 50.931250 14029 2 0.000000 1 2.500000 12.628000 21.872338 54.443750 -14030 2 0.000000 -1.000000 2.500000 12.628000 21.872338 54.443750 +14030 2 0.000000 -1 2.500000 12.628000 21.872338 54.443750 14031 2 0.000000 1 2.500000 14.924000 17.895549 54.443750 14032 2 0.000000 -1 2.500000 14.924000 17.895549 54.443750 14033 2 0.000000 1 2.500000 17.220000 19.221145 57.956250 @@ -14051,7 +14051,7 @@ Atoms 14035 2 0.000000 1 2.500000 19.516000 23.197934 57.956250 14036 2 0.000000 -1 2.500000 19.516000 23.197934 57.956250 14037 2 0.000000 1 2.500000 12.628000 21.872338 61.468750 -14038 2 0.000000 -1.000000 2.500000 12.628000 21.872338 61.468750 +14038 2 0.000000 -1 2.500000 12.628000 21.872338 61.468750 14039 2 0.000000 1 2.500000 14.924000 17.895549 61.468750 14040 2 0.000000 -1 2.500000 14.924000 17.895549 61.468750 14041 2 0.000000 1 2.500000 17.220000 27.174722 1.756250 @@ -14059,7 +14059,7 @@ Atoms 14043 2 0.000000 1 2.500000 19.516000 31.151511 1.756250 14044 2 0.000000 -1 2.500000 19.516000 31.151511 1.756250 14045 2 0.000000 1 2.500000 12.628000 29.825915 5.268750 -14046 2 0.000000 -1.000000 2.500000 12.628000 29.825915 5.268750 +14046 2 0.000000 -1 2.500000 12.628000 29.825915 5.268750 14047 2 0.000000 1 2.500000 14.924000 25.849126 5.268750 14048 2 0.000000 -1 2.500000 14.924000 25.849126 5.268750 14049 2 0.000000 1 2.500000 17.220000 27.174722 8.781250 @@ -14067,7 +14067,7 @@ Atoms 14051 2 0.000000 1 2.500000 19.516000 31.151511 8.781250 14052 2 0.000000 -1 2.500000 19.516000 31.151511 8.781250 14053 2 0.000000 1 2.500000 12.628000 29.825915 12.293750 -14054 2 0.000000 -1.000000 2.500000 12.628000 29.825915 12.293750 +14054 2 0.000000 -1 2.500000 12.628000 29.825915 12.293750 14055 2 0.000000 1 2.500000 14.924000 25.849126 12.293750 14056 2 0.000000 -1 2.500000 14.924000 25.849126 12.293750 14057 2 0.000000 1 2.500000 17.220000 27.174722 15.806250 @@ -14075,7 +14075,7 @@ Atoms 14059 2 0.000000 1 2.500000 19.516000 31.151511 15.806250 14060 2 0.000000 -1 2.500000 19.516000 31.151511 15.806250 14061 2 0.000000 1 2.500000 12.628000 29.825915 19.318750 -14062 2 0.000000 -1.000000 2.500000 12.628000 29.825915 19.318750 +14062 2 0.000000 -1 2.500000 12.628000 29.825915 19.318750 14063 2 0.000000 1 2.500000 14.924000 25.849126 19.318750 14064 2 0.000000 -1 2.500000 14.924000 25.849126 19.318750 14065 2 0.000000 1 2.500000 17.220000 27.174722 22.831250 @@ -14083,7 +14083,7 @@ Atoms 14067 2 0.000000 1 2.500000 19.516000 31.151511 22.831250 14068 2 0.000000 -1 2.500000 19.516000 31.151511 22.831250 14069 2 0.000000 1 2.500000 12.628000 29.825915 26.343750 -14070 2 0.000000 -1.000000 2.500000 12.628000 29.825915 26.343750 +14070 2 0.000000 -1 2.500000 12.628000 29.825915 26.343750 14071 2 0.000000 1 2.500000 14.924000 25.849126 26.343750 14072 2 0.000000 -1 2.500000 14.924000 25.849126 26.343750 14073 2 0.000000 1 2.500000 17.220000 27.174722 29.856250 @@ -14091,7 +14091,7 @@ Atoms 14075 2 0.000000 1 2.500000 19.516000 31.151511 29.856250 14076 2 0.000000 -1 2.500000 19.516000 31.151511 29.856250 14077 2 0.000000 1 2.500000 12.628000 29.825915 33.368750 -14078 2 0.000000 -1.000000 2.500000 12.628000 29.825915 33.368750 +14078 2 0.000000 -1 2.500000 12.628000 29.825915 33.368750 14079 2 0.000000 1 2.500000 14.924000 25.849126 33.368750 14080 2 0.000000 -1 2.500000 14.924000 25.849126 33.368750 14081 2 0.000000 1 2.500000 17.220000 27.174722 36.881250 @@ -14099,7 +14099,7 @@ Atoms 14083 2 0.000000 1 2.500000 19.516000 31.151511 36.881250 14084 2 0.000000 -1 2.500000 19.516000 31.151511 36.881250 14085 2 0.000000 1 2.500000 12.628000 29.825915 40.393750 -14086 2 0.000000 -1.000000 2.500000 12.628000 29.825915 40.393750 +14086 2 0.000000 -1 2.500000 12.628000 29.825915 40.393750 14087 2 0.000000 1 2.500000 14.924000 25.849126 40.393750 14088 2 0.000000 -1 2.500000 14.924000 25.849126 40.393750 14089 2 0.000000 1 2.500000 17.220000 27.174722 43.906250 @@ -14107,7 +14107,7 @@ Atoms 14091 2 0.000000 1 2.500000 19.516000 31.151511 43.906250 14092 2 0.000000 -1 2.500000 19.516000 31.151511 43.906250 14093 2 0.000000 1 2.500000 12.628000 29.825915 47.418750 -14094 2 0.000000 -1.000000 2.500000 12.628000 29.825915 47.418750 +14094 2 0.000000 -1 2.500000 12.628000 29.825915 47.418750 14095 2 0.000000 1 2.500000 14.924000 25.849126 47.418750 14096 2 0.000000 -1 2.500000 14.924000 25.849126 47.418750 14097 2 0.000000 1 2.500000 17.220000 27.174722 50.931250 @@ -14115,7 +14115,7 @@ Atoms 14099 2 0.000000 1 2.500000 19.516000 31.151511 50.931250 14100 2 0.000000 -1 2.500000 19.516000 31.151511 50.931250 14101 2 0.000000 1 2.500000 12.628000 29.825915 54.443750 -14102 2 0.000000 -1.000000 2.500000 12.628000 29.825915 54.443750 +14102 2 0.000000 -1 2.500000 12.628000 29.825915 54.443750 14103 2 0.000000 1 2.500000 14.924000 25.849126 54.443750 14104 2 0.000000 -1 2.500000 14.924000 25.849126 54.443750 14105 2 0.000000 1 2.500000 17.220000 27.174722 57.956250 @@ -14123,7 +14123,7 @@ Atoms 14107 2 0.000000 1 2.500000 19.516000 31.151511 57.956250 14108 2 0.000000 -1 2.500000 19.516000 31.151511 57.956250 14109 2 0.000000 1 2.500000 12.628000 29.825915 61.468750 -14110 2 0.000000 -1.000000 2.500000 12.628000 29.825915 61.468750 +14110 2 0.000000 -1 2.500000 12.628000 29.825915 61.468750 14111 2 0.000000 1 2.500000 14.924000 25.849126 61.468750 14112 2 0.000000 -1 2.500000 14.924000 25.849126 61.468750 14113 2 0.000000 1 2.500000 17.220000 35.128300 1.756250 @@ -14131,7 +14131,7 @@ Atoms 14115 2 0.000000 1 2.500000 19.516000 39.105088 1.756250 14116 2 0.000000 -1 2.500000 19.516000 39.105088 1.756250 14117 2 0.000000 1 2.500000 12.628000 37.779492 5.268750 -14118 2 0.000000 -1.000000 2.500000 12.628000 37.779492 5.268750 +14118 2 0.000000 -1 2.500000 12.628000 37.779492 5.268750 14119 2 0.000000 1 2.500000 14.924000 33.802704 5.268750 14120 2 0.000000 -1 2.500000 14.924000 33.802704 5.268750 14121 2 0.000000 1 2.500000 17.220000 35.128300 8.781250 @@ -14139,7 +14139,7 @@ Atoms 14123 2 0.000000 1 2.500000 19.516000 39.105088 8.781250 14124 2 0.000000 -1 2.500000 19.516000 39.105088 8.781250 14125 2 0.000000 1 2.500000 12.628000 37.779492 12.293750 -14126 2 0.000000 -1.000000 2.500000 12.628000 37.779492 12.293750 +14126 2 0.000000 -1 2.500000 12.628000 37.779492 12.293750 14127 2 0.000000 1 2.500000 14.924000 33.802704 12.293750 14128 2 0.000000 -1 2.500000 14.924000 33.802704 12.293750 14129 2 0.000000 1 2.500000 17.220000 35.128300 15.806250 @@ -14147,7 +14147,7 @@ Atoms 14131 2 0.000000 1 2.500000 19.516000 39.105088 15.806250 14132 2 0.000000 -1 2.500000 19.516000 39.105088 15.806250 14133 2 0.000000 1 2.500000 12.628000 37.779492 19.318750 -14134 2 0.000000 -1.000000 2.500000 12.628000 37.779492 19.318750 +14134 2 0.000000 -1 2.500000 12.628000 37.779492 19.318750 14135 2 0.000000 1 2.500000 14.924000 33.802704 19.318750 14136 2 0.000000 -1 2.500000 14.924000 33.802704 19.318750 14137 2 0.000000 1 2.500000 17.220000 35.128300 22.831250 @@ -14155,7 +14155,7 @@ Atoms 14139 2 0.000000 1 2.500000 19.516000 39.105088 22.831250 14140 2 0.000000 -1 2.500000 19.516000 39.105088 22.831250 14141 2 0.000000 1 2.500000 12.628000 37.779492 26.343750 -14142 2 0.000000 -1.000000 2.500000 12.628000 37.779492 26.343750 +14142 2 0.000000 -1 2.500000 12.628000 37.779492 26.343750 14143 2 0.000000 1 2.500000 14.924000 33.802704 26.343750 14144 2 0.000000 -1 2.500000 14.924000 33.802704 26.343750 14145 2 0.000000 1 2.500000 17.220000 35.128300 29.856250 @@ -14163,7 +14163,7 @@ Atoms 14147 2 0.000000 1 2.500000 19.516000 39.105088 29.856250 14148 2 0.000000 -1 2.500000 19.516000 39.105088 29.856250 14149 2 0.000000 1 2.500000 12.628000 37.779492 33.368750 -14150 2 0.000000 -1.000000 2.500000 12.628000 37.779492 33.368750 +14150 2 0.000000 -1 2.500000 12.628000 37.779492 33.368750 14151 2 0.000000 1 2.500000 14.924000 33.802704 33.368750 14152 2 0.000000 -1 2.500000 14.924000 33.802704 33.368750 14153 2 0.000000 1 2.500000 17.220000 35.128300 36.881250 @@ -14171,7 +14171,7 @@ Atoms 14155 2 0.000000 1 2.500000 19.516000 39.105088 36.881250 14156 2 0.000000 -1 2.500000 19.516000 39.105088 36.881250 14157 2 0.000000 1 2.500000 12.628000 37.779492 40.393750 -14158 2 0.000000 -1.000000 2.500000 12.628000 37.779492 40.393750 +14158 2 0.000000 -1 2.500000 12.628000 37.779492 40.393750 14159 2 0.000000 1 2.500000 14.924000 33.802704 40.393750 14160 2 0.000000 -1 2.500000 14.924000 33.802704 40.393750 14161 2 0.000000 1 2.500000 17.220000 35.128300 43.906250 @@ -14179,7 +14179,7 @@ Atoms 14163 2 0.000000 1 2.500000 19.516000 39.105088 43.906250 14164 2 0.000000 -1 2.500000 19.516000 39.105088 43.906250 14165 2 0.000000 1 2.500000 12.628000 37.779492 47.418750 -14166 2 0.000000 -1.000000 2.500000 12.628000 37.779492 47.418750 +14166 2 0.000000 -1 2.500000 12.628000 37.779492 47.418750 14167 2 0.000000 1 2.500000 14.924000 33.802704 47.418750 14168 2 0.000000 -1 2.500000 14.924000 33.802704 47.418750 14169 2 0.000000 1 2.500000 17.220000 35.128300 50.931250 @@ -14187,7 +14187,7 @@ Atoms 14171 2 0.000000 1 2.500000 19.516000 39.105088 50.931250 14172 2 0.000000 -1 2.500000 19.516000 39.105088 50.931250 14173 2 0.000000 1 2.500000 12.628000 37.779492 54.443750 -14174 2 0.000000 -1.000000 2.500000 12.628000 37.779492 54.443750 +14174 2 0.000000 -1 2.500000 12.628000 37.779492 54.443750 14175 2 0.000000 1 2.500000 14.924000 33.802704 54.443750 14176 2 0.000000 -1 2.500000 14.924000 33.802704 54.443750 14177 2 0.000000 1 2.500000 17.220000 35.128300 57.956250 @@ -14195,7 +14195,7 @@ Atoms 14179 2 0.000000 1 2.500000 19.516000 39.105088 57.956250 14180 2 0.000000 -1 2.500000 19.516000 39.105088 57.956250 14181 2 0.000000 1 2.500000 12.628000 37.779492 61.468750 -14182 2 0.000000 -1.000000 2.500000 12.628000 37.779492 61.468750 +14182 2 0.000000 -1 2.500000 12.628000 37.779492 61.468750 14183 2 0.000000 1 2.500000 14.924000 33.802704 61.468750 14184 2 0.000000 -1 2.500000 14.924000 33.802704 61.468750 14185 2 0.000000 1 2.500000 17.220000 43.081877 1.756250 @@ -14203,7 +14203,7 @@ Atoms 14187 2 0.000000 1 2.500000 19.516000 47.058666 1.756250 14188 2 0.000000 -1 2.500000 19.516000 47.058666 1.756250 14189 2 0.000000 1 2.500000 12.628000 45.733070 5.268750 -14190 2 0.000000 -1.000000 2.500000 12.628000 45.733070 5.268750 +14190 2 0.000000 -1 2.500000 12.628000 45.733070 5.268750 14191 2 0.000000 1 2.500000 14.924000 41.756281 5.268750 14192 2 0.000000 -1 2.500000 14.924000 41.756281 5.268750 14193 2 0.000000 1 2.500000 17.220000 43.081877 8.781250 @@ -14211,7 +14211,7 @@ Atoms 14195 2 0.000000 1 2.500000 19.516000 47.058666 8.781250 14196 2 0.000000 -1 2.500000 19.516000 47.058666 8.781250 14197 2 0.000000 1 2.500000 12.628000 45.733070 12.293750 -14198 2 0.000000 -1.000000 2.500000 12.628000 45.733070 12.293750 +14198 2 0.000000 -1 2.500000 12.628000 45.733070 12.293750 14199 2 0.000000 1 2.500000 14.924000 41.756281 12.293750 14200 2 0.000000 -1 2.500000 14.924000 41.756281 12.293750 14201 2 0.000000 1 2.500000 17.220000 43.081877 15.806250 @@ -14219,7 +14219,7 @@ Atoms 14203 2 0.000000 1 2.500000 19.516000 47.058666 15.806250 14204 2 0.000000 -1 2.500000 19.516000 47.058666 15.806250 14205 2 0.000000 1 2.500000 12.628000 45.733070 19.318750 -14206 2 0.000000 -1.000000 2.500000 12.628000 45.733070 19.318750 +14206 2 0.000000 -1 2.500000 12.628000 45.733070 19.318750 14207 2 0.000000 1 2.500000 14.924000 41.756281 19.318750 14208 2 0.000000 -1 2.500000 14.924000 41.756281 19.318750 14209 2 0.000000 1 2.500000 17.220000 43.081877 22.831250 @@ -14227,7 +14227,7 @@ Atoms 14211 2 0.000000 1 2.500000 19.516000 47.058666 22.831250 14212 2 0.000000 -1 2.500000 19.516000 47.058666 22.831250 14213 2 0.000000 1 2.500000 12.628000 45.733070 26.343750 -14214 2 0.000000 -1.000000 2.500000 12.628000 45.733070 26.343750 +14214 2 0.000000 -1 2.500000 12.628000 45.733070 26.343750 14215 2 0.000000 1 2.500000 14.924000 41.756281 26.343750 14216 2 0.000000 -1 2.500000 14.924000 41.756281 26.343750 14217 2 0.000000 1 2.500000 17.220000 43.081877 29.856250 @@ -14235,7 +14235,7 @@ Atoms 14219 2 0.000000 1 2.500000 19.516000 47.058666 29.856250 14220 2 0.000000 -1 2.500000 19.516000 47.058666 29.856250 14221 2 0.000000 1 2.500000 12.628000 45.733070 33.368750 -14222 2 0.000000 -1.000000 2.500000 12.628000 45.733070 33.368750 +14222 2 0.000000 -1 2.500000 12.628000 45.733070 33.368750 14223 2 0.000000 1 2.500000 14.924000 41.756281 33.368750 14224 2 0.000000 -1 2.500000 14.924000 41.756281 33.368750 14225 2 0.000000 1 2.500000 17.220000 43.081877 36.881250 @@ -14243,7 +14243,7 @@ Atoms 14227 2 0.000000 1 2.500000 19.516000 47.058666 36.881250 14228 2 0.000000 -1 2.500000 19.516000 47.058666 36.881250 14229 2 0.000000 1 2.500000 12.628000 45.733070 40.393750 -14230 2 0.000000 -1.000000 2.500000 12.628000 45.733070 40.393750 +14230 2 0.000000 -1 2.500000 12.628000 45.733070 40.393750 14231 2 0.000000 1 2.500000 14.924000 41.756281 40.393750 14232 2 0.000000 -1 2.500000 14.924000 41.756281 40.393750 14233 2 0.000000 1 2.500000 17.220000 43.081877 43.906250 @@ -14251,7 +14251,7 @@ Atoms 14235 2 0.000000 1 2.500000 19.516000 47.058666 43.906250 14236 2 0.000000 -1 2.500000 19.516000 47.058666 43.906250 14237 2 0.000000 1 2.500000 12.628000 45.733070 47.418750 -14238 2 0.000000 -1.000000 2.500000 12.628000 45.733070 47.418750 +14238 2 0.000000 -1 2.500000 12.628000 45.733070 47.418750 14239 2 0.000000 1 2.500000 14.924000 41.756281 47.418750 14240 2 0.000000 -1 2.500000 14.924000 41.756281 47.418750 14241 2 0.000000 1 2.500000 17.220000 43.081877 50.931250 @@ -14259,7 +14259,7 @@ Atoms 14243 2 0.000000 1 2.500000 19.516000 47.058666 50.931250 14244 2 0.000000 -1 2.500000 19.516000 47.058666 50.931250 14245 2 0.000000 1 2.500000 12.628000 45.733070 54.443750 -14246 2 0.000000 -1.000000 2.500000 12.628000 45.733070 54.443750 +14246 2 0.000000 -1 2.500000 12.628000 45.733070 54.443750 14247 2 0.000000 1 2.500000 14.924000 41.756281 54.443750 14248 2 0.000000 -1 2.500000 14.924000 41.756281 54.443750 14249 2 0.000000 1 2.500000 17.220000 43.081877 57.956250 @@ -14267,7 +14267,7 @@ Atoms 14251 2 0.000000 1 2.500000 19.516000 47.058666 57.956250 14252 2 0.000000 -1 2.500000 19.516000 47.058666 57.956250 14253 2 0.000000 1 2.500000 12.628000 45.733070 61.468750 -14254 2 0.000000 -1.000000 2.500000 12.628000 45.733070 61.468750 +14254 2 0.000000 -1 2.500000 12.628000 45.733070 61.468750 14255 2 0.000000 1 2.500000 14.924000 41.756281 61.468750 14256 2 0.000000 -1 2.500000 14.924000 41.756281 61.468750 14257 2 0.000000 1 2.500000 17.220000 51.035454 1.756250 @@ -14275,7 +14275,7 @@ Atoms 14259 2 0.000000 1 2.500000 19.516000 55.012243 1.756250 14260 2 0.000000 -1 2.500000 19.516000 55.012243 1.756250 14261 2 0.000000 1 2.500000 12.628000 53.686647 5.268750 -14262 2 0.000000 -1.000000 2.500000 12.628000 53.686647 5.268750 +14262 2 0.000000 -1 2.500000 12.628000 53.686647 5.268750 14263 2 0.000000 1 2.500000 14.924000 49.709858 5.268750 14264 2 0.000000 -1 2.500000 14.924000 49.709858 5.268750 14265 2 0.000000 1 2.500000 17.220000 51.035454 8.781250 @@ -14283,7 +14283,7 @@ Atoms 14267 2 0.000000 1 2.500000 19.516000 55.012243 8.781250 14268 2 0.000000 -1 2.500000 19.516000 55.012243 8.781250 14269 2 0.000000 1 2.500000 12.628000 53.686647 12.293750 -14270 2 0.000000 -1.000000 2.500000 12.628000 53.686647 12.293750 +14270 2 0.000000 -1 2.500000 12.628000 53.686647 12.293750 14271 2 0.000000 1 2.500000 14.924000 49.709858 12.293750 14272 2 0.000000 -1 2.500000 14.924000 49.709858 12.293750 14273 2 0.000000 1 2.500000 17.220000 51.035454 15.806250 @@ -14291,7 +14291,7 @@ Atoms 14275 2 0.000000 1 2.500000 19.516000 55.012243 15.806250 14276 2 0.000000 -1 2.500000 19.516000 55.012243 15.806250 14277 2 0.000000 1 2.500000 12.628000 53.686647 19.318750 -14278 2 0.000000 -1.000000 2.500000 12.628000 53.686647 19.318750 +14278 2 0.000000 -1 2.500000 12.628000 53.686647 19.318750 14279 2 0.000000 1 2.500000 14.924000 49.709858 19.318750 14280 2 0.000000 -1 2.500000 14.924000 49.709858 19.318750 14281 2 0.000000 1 2.500000 17.220000 51.035454 22.831250 @@ -14299,7 +14299,7 @@ Atoms 14283 2 0.000000 1 2.500000 19.516000 55.012243 22.831250 14284 2 0.000000 -1 2.500000 19.516000 55.012243 22.831250 14285 2 0.000000 1 2.500000 12.628000 53.686647 26.343750 -14286 2 0.000000 -1.000000 2.500000 12.628000 53.686647 26.343750 +14286 2 0.000000 -1 2.500000 12.628000 53.686647 26.343750 14287 2 0.000000 1 2.500000 14.924000 49.709858 26.343750 14288 2 0.000000 -1 2.500000 14.924000 49.709858 26.343750 14289 2 0.000000 1 2.500000 17.220000 51.035454 29.856250 @@ -14307,7 +14307,7 @@ Atoms 14291 2 0.000000 1 2.500000 19.516000 55.012243 29.856250 14292 2 0.000000 -1 2.500000 19.516000 55.012243 29.856250 14293 2 0.000000 1 2.500000 12.628000 53.686647 33.368750 -14294 2 0.000000 -1.000000 2.500000 12.628000 53.686647 33.368750 +14294 2 0.000000 -1 2.500000 12.628000 53.686647 33.368750 14295 2 0.000000 1 2.500000 14.924000 49.709858 33.368750 14296 2 0.000000 -1 2.500000 14.924000 49.709858 33.368750 14297 2 0.000000 1 2.500000 17.220000 51.035454 36.881250 @@ -14315,7 +14315,7 @@ Atoms 14299 2 0.000000 1 2.500000 19.516000 55.012243 36.881250 14300 2 0.000000 -1 2.500000 19.516000 55.012243 36.881250 14301 2 0.000000 1 2.500000 12.628000 53.686647 40.393750 -14302 2 0.000000 -1.000000 2.500000 12.628000 53.686647 40.393750 +14302 2 0.000000 -1 2.500000 12.628000 53.686647 40.393750 14303 2 0.000000 1 2.500000 14.924000 49.709858 40.393750 14304 2 0.000000 -1 2.500000 14.924000 49.709858 40.393750 14305 2 0.000000 1 2.500000 17.220000 51.035454 43.906250 @@ -14323,7 +14323,7 @@ Atoms 14307 2 0.000000 1 2.500000 19.516000 55.012243 43.906250 14308 2 0.000000 -1 2.500000 19.516000 55.012243 43.906250 14309 2 0.000000 1 2.500000 12.628000 53.686647 47.418750 -14310 2 0.000000 -1.000000 2.500000 12.628000 53.686647 47.418750 +14310 2 0.000000 -1 2.500000 12.628000 53.686647 47.418750 14311 2 0.000000 1 2.500000 14.924000 49.709858 47.418750 14312 2 0.000000 -1 2.500000 14.924000 49.709858 47.418750 14313 2 0.000000 1 2.500000 17.220000 51.035454 50.931250 @@ -14331,7 +14331,7 @@ Atoms 14315 2 0.000000 1 2.500000 19.516000 55.012243 50.931250 14316 2 0.000000 -1 2.500000 19.516000 55.012243 50.931250 14317 2 0.000000 1 2.500000 12.628000 53.686647 54.443750 -14318 2 0.000000 -1.000000 2.500000 12.628000 53.686647 54.443750 +14318 2 0.000000 -1 2.500000 12.628000 53.686647 54.443750 14319 2 0.000000 1 2.500000 14.924000 49.709858 54.443750 14320 2 0.000000 -1 2.500000 14.924000 49.709858 54.443750 14321 2 0.000000 1 2.500000 17.220000 51.035454 57.956250 @@ -14339,7 +14339,7 @@ Atoms 14323 2 0.000000 1 2.500000 19.516000 55.012243 57.956250 14324 2 0.000000 -1 2.500000 19.516000 55.012243 57.956250 14325 2 0.000000 1 2.500000 12.628000 53.686647 61.468750 -14326 2 0.000000 -1.000000 2.500000 12.628000 53.686647 61.468750 +14326 2 0.000000 -1 2.500000 12.628000 53.686647 61.468750 14327 2 0.000000 1 2.500000 14.924000 49.709858 61.468750 14328 2 0.000000 -1 2.500000 14.924000 49.709858 61.468750 14329 2 0.000000 1 2.500000 17.220000 58.989032 1.756250 @@ -14347,7 +14347,7 @@ Atoms 14331 2 0.000000 1 2.500000 19.516000 62.965820 1.756250 14332 2 0.000000 -1 2.500000 19.516000 62.965820 1.756250 14333 2 0.000000 1 2.500000 12.628000 61.640224 5.268750 -14334 2 0.000000 -1.000000 2.500000 12.628000 61.640224 5.268750 +14334 2 0.000000 -1 2.500000 12.628000 61.640224 5.268750 14335 2 0.000000 1 2.500000 14.924000 57.663435 5.268750 14336 2 0.000000 -1 2.500000 14.924000 57.663435 5.268750 14337 2 0.000000 1 2.500000 17.220000 58.989032 8.781250 @@ -14355,7 +14355,7 @@ Atoms 14339 2 0.000000 1 2.500000 19.516000 62.965820 8.781250 14340 2 0.000000 -1 2.500000 19.516000 62.965820 8.781250 14341 2 0.000000 1 2.500000 12.628000 61.640224 12.293750 -14342 2 0.000000 -1.000000 2.500000 12.628000 61.640224 12.293750 +14342 2 0.000000 -1 2.500000 12.628000 61.640224 12.293750 14343 2 0.000000 1 2.500000 14.924000 57.663435 12.293750 14344 2 0.000000 -1 2.500000 14.924000 57.663435 12.293750 14345 2 0.000000 1 2.500000 17.220000 58.989032 15.806250 @@ -14363,7 +14363,7 @@ Atoms 14347 2 0.000000 1 2.500000 19.516000 62.965820 15.806250 14348 2 0.000000 -1 2.500000 19.516000 62.965820 15.806250 14349 2 0.000000 1 2.500000 12.628000 61.640224 19.318750 -14350 2 0.000000 -1.000000 2.500000 12.628000 61.640224 19.318750 +14350 2 0.000000 -1 2.500000 12.628000 61.640224 19.318750 14351 2 0.000000 1 2.500000 14.924000 57.663435 19.318750 14352 2 0.000000 -1 2.500000 14.924000 57.663435 19.318750 14353 2 0.000000 1 2.500000 17.220000 58.989032 22.831250 @@ -14371,7 +14371,7 @@ Atoms 14355 2 0.000000 1 2.500000 19.516000 62.965820 22.831250 14356 2 0.000000 -1 2.500000 19.516000 62.965820 22.831250 14357 2 0.000000 1 2.500000 12.628000 61.640224 26.343750 -14358 2 0.000000 -1.000000 2.500000 12.628000 61.640224 26.343750 +14358 2 0.000000 -1 2.500000 12.628000 61.640224 26.343750 14359 2 0.000000 1 2.500000 14.924000 57.663435 26.343750 14360 2 0.000000 -1 2.500000 14.924000 57.663435 26.343750 14361 2 0.000000 1 2.500000 17.220000 58.989032 29.856250 @@ -14379,7 +14379,7 @@ Atoms 14363 2 0.000000 1 2.500000 19.516000 62.965820 29.856250 14364 2 0.000000 -1 2.500000 19.516000 62.965820 29.856250 14365 2 0.000000 1 2.500000 12.628000 61.640224 33.368750 -14366 2 0.000000 -1.000000 2.500000 12.628000 61.640224 33.368750 +14366 2 0.000000 -1 2.500000 12.628000 61.640224 33.368750 14367 2 0.000000 1 2.500000 14.924000 57.663435 33.368750 14368 2 0.000000 -1 2.500000 14.924000 57.663435 33.368750 14369 2 0.000000 1 2.500000 17.220000 58.989032 36.881250 @@ -14387,7 +14387,7 @@ Atoms 14371 2 0.000000 1 2.500000 19.516000 62.965820 36.881250 14372 2 0.000000 -1 2.500000 19.516000 62.965820 36.881250 14373 2 0.000000 1 2.500000 12.628000 61.640224 40.393750 -14374 2 0.000000 -1.000000 2.500000 12.628000 61.640224 40.393750 +14374 2 0.000000 -1 2.500000 12.628000 61.640224 40.393750 14375 2 0.000000 1 2.500000 14.924000 57.663435 40.393750 14376 2 0.000000 -1 2.500000 14.924000 57.663435 40.393750 14377 2 0.000000 1 2.500000 17.220000 58.989032 43.906250 @@ -14395,7 +14395,7 @@ Atoms 14379 2 0.000000 1 2.500000 19.516000 62.965820 43.906250 14380 2 0.000000 -1 2.500000 19.516000 62.965820 43.906250 14381 2 0.000000 1 2.500000 12.628000 61.640224 47.418750 -14382 2 0.000000 -1.000000 2.500000 12.628000 61.640224 47.418750 +14382 2 0.000000 -1 2.500000 12.628000 61.640224 47.418750 14383 2 0.000000 1 2.500000 14.924000 57.663435 47.418750 14384 2 0.000000 -1 2.500000 14.924000 57.663435 47.418750 14385 2 0.000000 1 2.500000 17.220000 58.989032 50.931250 @@ -14403,7 +14403,7 @@ Atoms 14387 2 0.000000 1 2.500000 19.516000 62.965820 50.931250 14388 2 0.000000 -1 2.500000 19.516000 62.965820 50.931250 14389 2 0.000000 1 2.500000 12.628000 61.640224 54.443750 -14390 2 0.000000 -1.000000 2.500000 12.628000 61.640224 54.443750 +14390 2 0.000000 -1 2.500000 12.628000 61.640224 54.443750 14391 2 0.000000 1 2.500000 14.924000 57.663435 54.443750 14392 2 0.000000 -1 2.500000 14.924000 57.663435 54.443750 14393 2 0.000000 1 2.500000 17.220000 58.989032 57.956250 @@ -14411,7 +14411,7 @@ Atoms 14395 2 0.000000 1 2.500000 19.516000 62.965820 57.956250 14396 2 0.000000 -1 2.500000 19.516000 62.965820 57.956250 14397 2 0.000000 1 2.500000 12.628000 61.640224 61.468750 -14398 2 0.000000 -1.000000 2.500000 12.628000 61.640224 61.468750 +14398 2 0.000000 -1 2.500000 12.628000 61.640224 61.468750 14399 2 0.000000 1 2.500000 14.924000 57.663435 61.468750 14400 2 0.000000 -1 2.500000 14.924000 57.663435 61.468750 14401 2 0.000000 1 2.500000 21.812000 3.313991 1.756250 @@ -14419,7 +14419,7 @@ Atoms 14403 2 0.000000 1 2.500000 24.108000 7.290779 1.756250 14404 2 0.000000 -1 2.500000 24.108000 7.290779 1.756250 14405 2 0.000000 1 2.500000 17.220000 5.965183 5.268750 -14406 2 0.000000 -1.000000 2.500000 17.220000 5.965183 5.268750 +14406 2 0.000000 -1 2.500000 17.220000 5.965183 5.268750 14407 2 0.000000 1 2.500000 19.516000 1.988394 5.268750 14408 2 0.000000 -1 2.500000 19.516000 1.988394 5.268750 14409 2 0.000000 1 2.500000 21.812000 3.313991 8.781250 @@ -14427,7 +14427,7 @@ Atoms 14411 2 0.000000 1 2.500000 24.108000 7.290779 8.781250 14412 2 0.000000 -1 2.500000 24.108000 7.290779 8.781250 14413 2 0.000000 1 2.500000 17.220000 5.965183 12.293750 -14414 2 0.000000 -1.000000 2.500000 17.220000 5.965183 12.293750 +14414 2 0.000000 -1 2.500000 17.220000 5.965183 12.293750 14415 2 0.000000 1 2.500000 19.516000 1.988394 12.293750 14416 2 0.000000 -1 2.500000 19.516000 1.988394 12.293750 14417 2 0.000000 1 2.500000 21.812000 3.313991 15.806250 @@ -14435,7 +14435,7 @@ Atoms 14419 2 0.000000 1 2.500000 24.108000 7.290779 15.806250 14420 2 0.000000 -1 2.500000 24.108000 7.290779 15.806250 14421 2 0.000000 1 2.500000 17.220000 5.965183 19.318750 -14422 2 0.000000 -1.000000 2.500000 17.220000 5.965183 19.318750 +14422 2 0.000000 -1 2.500000 17.220000 5.965183 19.318750 14423 2 0.000000 1 2.500000 19.516000 1.988394 19.318750 14424 2 0.000000 -1 2.500000 19.516000 1.988394 19.318750 14425 2 0.000000 1 2.500000 21.812000 3.313991 22.831250 @@ -14443,7 +14443,7 @@ Atoms 14427 2 0.000000 1 2.500000 24.108000 7.290779 22.831250 14428 2 0.000000 -1 2.500000 24.108000 7.290779 22.831250 14429 2 0.000000 1 2.500000 17.220000 5.965183 26.343750 -14430 2 0.000000 -1.000000 2.500000 17.220000 5.965183 26.343750 +14430 2 0.000000 -1 2.500000 17.220000 5.965183 26.343750 14431 2 0.000000 1 2.500000 19.516000 1.988394 26.343750 14432 2 0.000000 -1 2.500000 19.516000 1.988394 26.343750 14433 2 0.000000 1 2.500000 21.812000 3.313991 29.856250 @@ -14451,7 +14451,7 @@ Atoms 14435 2 0.000000 1 2.500000 24.108000 7.290779 29.856250 14436 2 0.000000 -1 2.500000 24.108000 7.290779 29.856250 14437 2 0.000000 1 2.500000 17.220000 5.965183 33.368750 -14438 2 0.000000 -1.000000 2.500000 17.220000 5.965183 33.368750 +14438 2 0.000000 -1 2.500000 17.220000 5.965183 33.368750 14439 2 0.000000 1 2.500000 19.516000 1.988394 33.368750 14440 2 0.000000 -1 2.500000 19.516000 1.988394 33.368750 14441 2 0.000000 1 2.500000 21.812000 3.313991 36.881250 @@ -14459,7 +14459,7 @@ Atoms 14443 2 0.000000 1 2.500000 24.108000 7.290779 36.881250 14444 2 0.000000 -1 2.500000 24.108000 7.290779 36.881250 14445 2 0.000000 1 2.500000 17.220000 5.965183 40.393750 -14446 2 0.000000 -1.000000 2.500000 17.220000 5.965183 40.393750 +14446 2 0.000000 -1 2.500000 17.220000 5.965183 40.393750 14447 2 0.000000 1 2.500000 19.516000 1.988394 40.393750 14448 2 0.000000 -1 2.500000 19.516000 1.988394 40.393750 14449 2 0.000000 1 2.500000 21.812000 3.313991 43.906250 @@ -14467,7 +14467,7 @@ Atoms 14451 2 0.000000 1 2.500000 24.108000 7.290779 43.906250 14452 2 0.000000 -1 2.500000 24.108000 7.290779 43.906250 14453 2 0.000000 1 2.500000 17.220000 5.965183 47.418750 -14454 2 0.000000 -1.000000 2.500000 17.220000 5.965183 47.418750 +14454 2 0.000000 -1 2.500000 17.220000 5.965183 47.418750 14455 2 0.000000 1 2.500000 19.516000 1.988394 47.418750 14456 2 0.000000 -1 2.500000 19.516000 1.988394 47.418750 14457 2 0.000000 1 2.500000 21.812000 3.313991 50.931250 @@ -14475,7 +14475,7 @@ Atoms 14459 2 0.000000 1 2.500000 24.108000 7.290779 50.931250 14460 2 0.000000 -1 2.500000 24.108000 7.290779 50.931250 14461 2 0.000000 1 2.500000 17.220000 5.965183 54.443750 -14462 2 0.000000 -1.000000 2.500000 17.220000 5.965183 54.443750 +14462 2 0.000000 -1 2.500000 17.220000 5.965183 54.443750 14463 2 0.000000 1 2.500000 19.516000 1.988394 54.443750 14464 2 0.000000 -1 2.500000 19.516000 1.988394 54.443750 14465 2 0.000000 1 2.500000 21.812000 3.313991 57.956250 @@ -14483,7 +14483,7 @@ Atoms 14467 2 0.000000 1 2.500000 24.108000 7.290779 57.956250 14468 2 0.000000 -1 2.500000 24.108000 7.290779 57.956250 14469 2 0.000000 1 2.500000 17.220000 5.965183 61.468750 -14470 2 0.000000 -1.000000 2.500000 17.220000 5.965183 61.468750 +14470 2 0.000000 -1 2.500000 17.220000 5.965183 61.468750 14471 2 0.000000 1 2.500000 19.516000 1.988394 61.468750 14472 2 0.000000 -1 2.500000 19.516000 1.988394 61.468750 14473 2 0.000000 1 2.500000 21.812000 11.267568 1.756250 @@ -14491,7 +14491,7 @@ Atoms 14475 2 0.000000 1 2.500000 24.108000 15.244357 1.756250 14476 2 0.000000 -1 2.500000 24.108000 15.244357 1.756250 14477 2 0.000000 1 2.500000 17.220000 13.918760 5.268750 -14478 2 0.000000 -1.000000 2.500000 17.220000 13.918760 5.268750 +14478 2 0.000000 -1 2.500000 17.220000 13.918760 5.268750 14479 2 0.000000 1 2.500000 19.516000 9.941972 5.268750 14480 2 0.000000 -1 2.500000 19.516000 9.941972 5.268750 14481 2 0.000000 1 2.500000 21.812000 11.267568 8.781250 @@ -14499,7 +14499,7 @@ Atoms 14483 2 0.000000 1 2.500000 24.108000 15.244357 8.781250 14484 2 0.000000 -1 2.500000 24.108000 15.244357 8.781250 14485 2 0.000000 1 2.500000 17.220000 13.918760 12.293750 -14486 2 0.000000 -1.000000 2.500000 17.220000 13.918760 12.293750 +14486 2 0.000000 -1 2.500000 17.220000 13.918760 12.293750 14487 2 0.000000 1 2.500000 19.516000 9.941972 12.293750 14488 2 0.000000 -1 2.500000 19.516000 9.941972 12.293750 14489 2 0.000000 1 2.500000 21.812000 11.267568 15.806250 @@ -14507,7 +14507,7 @@ Atoms 14491 2 0.000000 1 2.500000 24.108000 15.244357 15.806250 14492 2 0.000000 -1 2.500000 24.108000 15.244357 15.806250 14493 2 0.000000 1 2.500000 17.220000 13.918760 19.318750 -14494 2 0.000000 -1.000000 2.500000 17.220000 13.918760 19.318750 +14494 2 0.000000 -1 2.500000 17.220000 13.918760 19.318750 14495 2 0.000000 1 2.500000 19.516000 9.941972 19.318750 14496 2 0.000000 -1 2.500000 19.516000 9.941972 19.318750 14497 2 0.000000 1 2.500000 21.812000 11.267568 22.831250 @@ -14515,7 +14515,7 @@ Atoms 14499 2 0.000000 1 2.500000 24.108000 15.244357 22.831250 14500 2 0.000000 -1 2.500000 24.108000 15.244357 22.831250 14501 2 0.000000 1 2.500000 17.220000 13.918760 26.343750 -14502 2 0.000000 -1.000000 2.500000 17.220000 13.918760 26.343750 +14502 2 0.000000 -1 2.500000 17.220000 13.918760 26.343750 14503 2 0.000000 1 2.500000 19.516000 9.941972 26.343750 14504 2 0.000000 -1 2.500000 19.516000 9.941972 26.343750 14505 2 0.000000 1 2.500000 21.812000 11.267568 29.856250 @@ -14523,7 +14523,7 @@ Atoms 14507 2 0.000000 1 2.500000 24.108000 15.244357 29.856250 14508 2 0.000000 -1 2.500000 24.108000 15.244357 29.856250 14509 2 0.000000 1 2.500000 17.220000 13.918760 33.368750 -14510 2 0.000000 -1.000000 2.500000 17.220000 13.918760 33.368750 +14510 2 0.000000 -1 2.500000 17.220000 13.918760 33.368750 14511 2 0.000000 1 2.500000 19.516000 9.941972 33.368750 14512 2 0.000000 -1 2.500000 19.516000 9.941972 33.368750 14513 2 0.000000 1 2.500000 21.812000 11.267568 36.881250 @@ -14531,7 +14531,7 @@ Atoms 14515 2 0.000000 1 2.500000 24.108000 15.244357 36.881250 14516 2 0.000000 -1 2.500000 24.108000 15.244357 36.881250 14517 2 0.000000 1 2.500000 17.220000 13.918760 40.393750 -14518 2 0.000000 -1.000000 2.500000 17.220000 13.918760 40.393750 +14518 2 0.000000 -1 2.500000 17.220000 13.918760 40.393750 14519 2 0.000000 1 2.500000 19.516000 9.941972 40.393750 14520 2 0.000000 -1 2.500000 19.516000 9.941972 40.393750 14521 2 0.000000 1 2.500000 21.812000 11.267568 43.906250 @@ -14539,7 +14539,7 @@ Atoms 14523 2 0.000000 1 2.500000 24.108000 15.244357 43.906250 14524 2 0.000000 -1 2.500000 24.108000 15.244357 43.906250 14525 2 0.000000 1 2.500000 17.220000 13.918760 47.418750 -14526 2 0.000000 -1.000000 2.500000 17.220000 13.918760 47.418750 +14526 2 0.000000 -1 2.500000 17.220000 13.918760 47.418750 14527 2 0.000000 1 2.500000 19.516000 9.941972 47.418750 14528 2 0.000000 -1 2.500000 19.516000 9.941972 47.418750 14529 2 0.000000 1 2.500000 21.812000 11.267568 50.931250 @@ -14547,7 +14547,7 @@ Atoms 14531 2 0.000000 1 2.500000 24.108000 15.244357 50.931250 14532 2 0.000000 -1 2.500000 24.108000 15.244357 50.931250 14533 2 0.000000 1 2.500000 17.220000 13.918760 54.443750 -14534 2 0.000000 -1.000000 2.500000 17.220000 13.918760 54.443750 +14534 2 0.000000 -1 2.500000 17.220000 13.918760 54.443750 14535 2 0.000000 1 2.500000 19.516000 9.941972 54.443750 14536 2 0.000000 -1 2.500000 19.516000 9.941972 54.443750 14537 2 0.000000 1 2.500000 21.812000 11.267568 57.956250 @@ -14555,7 +14555,7 @@ Atoms 14539 2 0.000000 1 2.500000 24.108000 15.244357 57.956250 14540 2 0.000000 -1 2.500000 24.108000 15.244357 57.956250 14541 2 0.000000 1 2.500000 17.220000 13.918760 61.468750 -14542 2 0.000000 -1.000000 2.500000 17.220000 13.918760 61.468750 +14542 2 0.000000 -1 2.500000 17.220000 13.918760 61.468750 14543 2 0.000000 1 2.500000 19.516000 9.941972 61.468750 14544 2 0.000000 -1 2.500000 19.516000 9.941972 61.468750 14545 2 0.000000 1 2.500000 21.812000 19.221145 1.756250 @@ -14563,7 +14563,7 @@ Atoms 14547 2 0.000000 1 2.500000 24.108000 23.197934 1.756250 14548 2 0.000000 -1 2.500000 24.108000 23.197934 1.756250 14549 2 0.000000 1 2.500000 17.220000 21.872338 5.268750 -14550 2 0.000000 -1.000000 2.500000 17.220000 21.872338 5.268750 +14550 2 0.000000 -1 2.500000 17.220000 21.872338 5.268750 14551 2 0.000000 1 2.500000 19.516000 17.895549 5.268750 14552 2 0.000000 -1 2.500000 19.516000 17.895549 5.268750 14553 2 0.000000 1 2.500000 21.812000 19.221145 8.781250 @@ -14571,7 +14571,7 @@ Atoms 14555 2 0.000000 1 2.500000 24.108000 23.197934 8.781250 14556 2 0.000000 -1 2.500000 24.108000 23.197934 8.781250 14557 2 0.000000 1 2.500000 17.220000 21.872338 12.293750 -14558 2 0.000000 -1.000000 2.500000 17.220000 21.872338 12.293750 +14558 2 0.000000 -1 2.500000 17.220000 21.872338 12.293750 14559 2 0.000000 1 2.500000 19.516000 17.895549 12.293750 14560 2 0.000000 -1 2.500000 19.516000 17.895549 12.293750 14561 2 0.000000 1 2.500000 21.812000 19.221145 15.806250 @@ -14579,7 +14579,7 @@ Atoms 14563 2 0.000000 1 2.500000 24.108000 23.197934 15.806250 14564 2 0.000000 -1 2.500000 24.108000 23.197934 15.806250 14565 2 0.000000 1 2.500000 17.220000 21.872338 19.318750 -14566 2 0.000000 -1.000000 2.500000 17.220000 21.872338 19.318750 +14566 2 0.000000 -1 2.500000 17.220000 21.872338 19.318750 14567 2 0.000000 1 2.500000 19.516000 17.895549 19.318750 14568 2 0.000000 -1 2.500000 19.516000 17.895549 19.318750 14569 2 0.000000 1 2.500000 21.812000 19.221145 22.831250 @@ -14587,7 +14587,7 @@ Atoms 14571 2 0.000000 1 2.500000 24.108000 23.197934 22.831250 14572 2 0.000000 -1 2.500000 24.108000 23.197934 22.831250 14573 2 0.000000 1 2.500000 17.220000 21.872338 26.343750 -14574 2 0.000000 -1.000000 2.500000 17.220000 21.872338 26.343750 +14574 2 0.000000 -1 2.500000 17.220000 21.872338 26.343750 14575 2 0.000000 1 2.500000 19.516000 17.895549 26.343750 14576 2 0.000000 -1 2.500000 19.516000 17.895549 26.343750 14577 2 0.000000 1 2.500000 21.812000 19.221145 29.856250 @@ -14595,7 +14595,7 @@ Atoms 14579 2 0.000000 1 2.500000 24.108000 23.197934 29.856250 14580 2 0.000000 -1 2.500000 24.108000 23.197934 29.856250 14581 2 0.000000 1 2.500000 17.220000 21.872338 33.368750 -14582 2 0.000000 -1.000000 2.500000 17.220000 21.872338 33.368750 +14582 2 0.000000 -1 2.500000 17.220000 21.872338 33.368750 14583 2 0.000000 1 2.500000 19.516000 17.895549 33.368750 14584 2 0.000000 -1 2.500000 19.516000 17.895549 33.368750 14585 2 0.000000 1 2.500000 21.812000 19.221145 36.881250 @@ -14603,7 +14603,7 @@ Atoms 14587 2 0.000000 1 2.500000 24.108000 23.197934 36.881250 14588 2 0.000000 -1 2.500000 24.108000 23.197934 36.881250 14589 2 0.000000 1 2.500000 17.220000 21.872338 40.393750 -14590 2 0.000000 -1.000000 2.500000 17.220000 21.872338 40.393750 +14590 2 0.000000 -1 2.500000 17.220000 21.872338 40.393750 14591 2 0.000000 1 2.500000 19.516000 17.895549 40.393750 14592 2 0.000000 -1 2.500000 19.516000 17.895549 40.393750 14593 2 0.000000 1 2.500000 21.812000 19.221145 43.906250 @@ -14611,7 +14611,7 @@ Atoms 14595 2 0.000000 1 2.500000 24.108000 23.197934 43.906250 14596 2 0.000000 -1 2.500000 24.108000 23.197934 43.906250 14597 2 0.000000 1 2.500000 17.220000 21.872338 47.418750 -14598 2 0.000000 -1.000000 2.500000 17.220000 21.872338 47.418750 +14598 2 0.000000 -1 2.500000 17.220000 21.872338 47.418750 14599 2 0.000000 1 2.500000 19.516000 17.895549 47.418750 14600 2 0.000000 -1 2.500000 19.516000 17.895549 47.418750 14601 2 0.000000 1 2.500000 21.812000 19.221145 50.931250 @@ -14619,7 +14619,7 @@ Atoms 14603 2 0.000000 1 2.500000 24.108000 23.197934 50.931250 14604 2 0.000000 -1 2.500000 24.108000 23.197934 50.931250 14605 2 0.000000 1 2.500000 17.220000 21.872338 54.443750 -14606 2 0.000000 -1.000000 2.500000 17.220000 21.872338 54.443750 +14606 2 0.000000 -1 2.500000 17.220000 21.872338 54.443750 14607 2 0.000000 1 2.500000 19.516000 17.895549 54.443750 14608 2 0.000000 -1 2.500000 19.516000 17.895549 54.443750 14609 2 0.000000 1 2.500000 21.812000 19.221145 57.956250 @@ -14627,7 +14627,7 @@ Atoms 14611 2 0.000000 1 2.500000 24.108000 23.197934 57.956250 14612 2 0.000000 -1 2.500000 24.108000 23.197934 57.956250 14613 2 0.000000 1 2.500000 17.220000 21.872338 61.468750 -14614 2 0.000000 -1.000000 2.500000 17.220000 21.872338 61.468750 +14614 2 0.000000 -1 2.500000 17.220000 21.872338 61.468750 14615 2 0.000000 1 2.500000 19.516000 17.895549 61.468750 14616 2 0.000000 -1 2.500000 19.516000 17.895549 61.468750 14617 2 0.000000 1 2.500000 21.812000 27.174722 1.756250 @@ -14635,7 +14635,7 @@ Atoms 14619 2 0.000000 1 2.500000 24.108000 31.151511 1.756250 14620 2 0.000000 -1 2.500000 24.108000 31.151511 1.756250 14621 2 0.000000 1 2.500000 17.220000 29.825915 5.268750 -14622 2 0.000000 -1.000000 2.500000 17.220000 29.825915 5.268750 +14622 2 0.000000 -1 2.500000 17.220000 29.825915 5.268750 14623 2 0.000000 1 2.500000 19.516000 25.849126 5.268750 14624 2 0.000000 -1 2.500000 19.516000 25.849126 5.268750 14625 2 0.000000 1 2.500000 21.812000 27.174722 8.781250 @@ -14643,7 +14643,7 @@ Atoms 14627 2 0.000000 1 2.500000 24.108000 31.151511 8.781250 14628 2 0.000000 -1 2.500000 24.108000 31.151511 8.781250 14629 2 0.000000 1 2.500000 17.220000 29.825915 12.293750 -14630 2 0.000000 -1.000000 2.500000 17.220000 29.825915 12.293750 +14630 2 0.000000 -1 2.500000 17.220000 29.825915 12.293750 14631 2 0.000000 1 2.500000 19.516000 25.849126 12.293750 14632 2 0.000000 -1 2.500000 19.516000 25.849126 12.293750 14633 2 0.000000 1 2.500000 21.812000 27.174722 15.806250 @@ -14651,7 +14651,7 @@ Atoms 14635 2 0.000000 1 2.500000 24.108000 31.151511 15.806250 14636 2 0.000000 -1 2.500000 24.108000 31.151511 15.806250 14637 2 0.000000 1 2.500000 17.220000 29.825915 19.318750 -14638 2 0.000000 -1.000000 2.500000 17.220000 29.825915 19.318750 +14638 2 0.000000 -1 2.500000 17.220000 29.825915 19.318750 14639 2 0.000000 1 2.500000 19.516000 25.849126 19.318750 14640 2 0.000000 -1 2.500000 19.516000 25.849126 19.318750 14641 2 0.000000 1 2.500000 21.812000 27.174722 22.831250 @@ -14659,7 +14659,7 @@ Atoms 14643 2 0.000000 1 2.500000 24.108000 31.151511 22.831250 14644 2 0.000000 -1 2.500000 24.108000 31.151511 22.831250 14645 2 0.000000 1 2.500000 17.220000 29.825915 26.343750 -14646 2 0.000000 -1.000000 2.500000 17.220000 29.825915 26.343750 +14646 2 0.000000 -1 2.500000 17.220000 29.825915 26.343750 14647 2 0.000000 1 2.500000 19.516000 25.849126 26.343750 14648 2 0.000000 -1 2.500000 19.516000 25.849126 26.343750 14649 2 0.000000 1 2.500000 21.812000 27.174722 29.856250 @@ -14667,7 +14667,7 @@ Atoms 14651 2 0.000000 1 2.500000 24.108000 31.151511 29.856250 14652 2 0.000000 -1 2.500000 24.108000 31.151511 29.856250 14653 2 0.000000 1 2.500000 17.220000 29.825915 33.368750 -14654 2 0.000000 -1.000000 2.500000 17.220000 29.825915 33.368750 +14654 2 0.000000 -1 2.500000 17.220000 29.825915 33.368750 14655 2 0.000000 1 2.500000 19.516000 25.849126 33.368750 14656 2 0.000000 -1 2.500000 19.516000 25.849126 33.368750 14657 2 0.000000 1 2.500000 21.812000 27.174722 36.881250 @@ -14675,7 +14675,7 @@ Atoms 14659 2 0.000000 1 2.500000 24.108000 31.151511 36.881250 14660 2 0.000000 -1 2.500000 24.108000 31.151511 36.881250 14661 2 0.000000 1 2.500000 17.220000 29.825915 40.393750 -14662 2 0.000000 -1.000000 2.500000 17.220000 29.825915 40.393750 +14662 2 0.000000 -1 2.500000 17.220000 29.825915 40.393750 14663 2 0.000000 1 2.500000 19.516000 25.849126 40.393750 14664 2 0.000000 -1 2.500000 19.516000 25.849126 40.393750 14665 2 0.000000 1 2.500000 21.812000 27.174722 43.906250 @@ -14683,7 +14683,7 @@ Atoms 14667 2 0.000000 1 2.500000 24.108000 31.151511 43.906250 14668 2 0.000000 -1 2.500000 24.108000 31.151511 43.906250 14669 2 0.000000 1 2.500000 17.220000 29.825915 47.418750 -14670 2 0.000000 -1.000000 2.500000 17.220000 29.825915 47.418750 +14670 2 0.000000 -1 2.500000 17.220000 29.825915 47.418750 14671 2 0.000000 1 2.500000 19.516000 25.849126 47.418750 14672 2 0.000000 -1 2.500000 19.516000 25.849126 47.418750 14673 2 0.000000 1 2.500000 21.812000 27.174722 50.931250 @@ -14691,7 +14691,7 @@ Atoms 14675 2 0.000000 1 2.500000 24.108000 31.151511 50.931250 14676 2 0.000000 -1 2.500000 24.108000 31.151511 50.931250 14677 2 0.000000 1 2.500000 17.220000 29.825915 54.443750 -14678 2 0.000000 -1.000000 2.500000 17.220000 29.825915 54.443750 +14678 2 0.000000 -1 2.500000 17.220000 29.825915 54.443750 14679 2 0.000000 1 2.500000 19.516000 25.849126 54.443750 14680 2 0.000000 -1 2.500000 19.516000 25.849126 54.443750 14681 2 0.000000 1 2.500000 21.812000 27.174722 57.956250 @@ -14699,7 +14699,7 @@ Atoms 14683 2 0.000000 1 2.500000 24.108000 31.151511 57.956250 14684 2 0.000000 -1 2.500000 24.108000 31.151511 57.956250 14685 2 0.000000 1 2.500000 17.220000 29.825915 61.468750 -14686 2 0.000000 -1.000000 2.500000 17.220000 29.825915 61.468750 +14686 2 0.000000 -1 2.500000 17.220000 29.825915 61.468750 14687 2 0.000000 1 2.500000 19.516000 25.849126 61.468750 14688 2 0.000000 -1 2.500000 19.516000 25.849126 61.468750 14689 2 0.000000 1 2.500000 21.812000 35.128300 1.756250 @@ -14707,7 +14707,7 @@ Atoms 14691 2 0.000000 1 2.500000 24.108000 39.105088 1.756250 14692 2 0.000000 -1 2.500000 24.108000 39.105088 1.756250 14693 2 0.000000 1 2.500000 17.220000 37.779492 5.268750 -14694 2 0.000000 -1.000000 2.500000 17.220000 37.779492 5.268750 +14694 2 0.000000 -1 2.500000 17.220000 37.779492 5.268750 14695 2 0.000000 1 2.500000 19.516000 33.802704 5.268750 14696 2 0.000000 -1 2.500000 19.516000 33.802704 5.268750 14697 2 0.000000 1 2.500000 21.812000 35.128300 8.781250 @@ -14715,7 +14715,7 @@ Atoms 14699 2 0.000000 1 2.500000 24.108000 39.105088 8.781250 14700 2 0.000000 -1 2.500000 24.108000 39.105088 8.781250 14701 2 0.000000 1 2.500000 17.220000 37.779492 12.293750 -14702 2 0.000000 -1.000000 2.500000 17.220000 37.779492 12.293750 +14702 2 0.000000 -1 2.500000 17.220000 37.779492 12.293750 14703 2 0.000000 1 2.500000 19.516000 33.802704 12.293750 14704 2 0.000000 -1 2.500000 19.516000 33.802704 12.293750 14705 2 0.000000 1 2.500000 21.812000 35.128300 15.806250 @@ -14723,7 +14723,7 @@ Atoms 14707 2 0.000000 1 2.500000 24.108000 39.105088 15.806250 14708 2 0.000000 -1 2.500000 24.108000 39.105088 15.806250 14709 2 0.000000 1 2.500000 17.220000 37.779492 19.318750 -14710 2 0.000000 -1.000000 2.500000 17.220000 37.779492 19.318750 +14710 2 0.000000 -1 2.500000 17.220000 37.779492 19.318750 14711 2 0.000000 1 2.500000 19.516000 33.802704 19.318750 14712 2 0.000000 -1 2.500000 19.516000 33.802704 19.318750 14713 2 0.000000 1 2.500000 21.812000 35.128300 22.831250 @@ -14731,7 +14731,7 @@ Atoms 14715 2 0.000000 1 2.500000 24.108000 39.105088 22.831250 14716 2 0.000000 -1 2.500000 24.108000 39.105088 22.831250 14717 2 0.000000 1 2.500000 17.220000 37.779492 26.343750 -14718 2 0.000000 -1.000000 2.500000 17.220000 37.779492 26.343750 +14718 2 0.000000 -1 2.500000 17.220000 37.779492 26.343750 14719 2 0.000000 1 2.500000 19.516000 33.802704 26.343750 14720 2 0.000000 -1 2.500000 19.516000 33.802704 26.343750 14721 2 0.000000 1 2.500000 21.812000 35.128300 29.856250 @@ -14739,7 +14739,7 @@ Atoms 14723 2 0.000000 1 2.500000 24.108000 39.105088 29.856250 14724 2 0.000000 -1 2.500000 24.108000 39.105088 29.856250 14725 2 0.000000 1 2.500000 17.220000 37.779492 33.368750 -14726 2 0.000000 -1.000000 2.500000 17.220000 37.779492 33.368750 +14726 2 0.000000 -1 2.500000 17.220000 37.779492 33.368750 14727 2 0.000000 1 2.500000 19.516000 33.802704 33.368750 14728 2 0.000000 -1 2.500000 19.516000 33.802704 33.368750 14729 2 0.000000 1 2.500000 21.812000 35.128300 36.881250 @@ -14747,7 +14747,7 @@ Atoms 14731 2 0.000000 1 2.500000 24.108000 39.105088 36.881250 14732 2 0.000000 -1 2.500000 24.108000 39.105088 36.881250 14733 2 0.000000 1 2.500000 17.220000 37.779492 40.393750 -14734 2 0.000000 -1.000000 2.500000 17.220000 37.779492 40.393750 +14734 2 0.000000 -1 2.500000 17.220000 37.779492 40.393750 14735 2 0.000000 1 2.500000 19.516000 33.802704 40.393750 14736 2 0.000000 -1 2.500000 19.516000 33.802704 40.393750 14737 2 0.000000 1 2.500000 21.812000 35.128300 43.906250 @@ -14755,7 +14755,7 @@ Atoms 14739 2 0.000000 1 2.500000 24.108000 39.105088 43.906250 14740 2 0.000000 -1 2.500000 24.108000 39.105088 43.906250 14741 2 0.000000 1 2.500000 17.220000 37.779492 47.418750 -14742 2 0.000000 -1.000000 2.500000 17.220000 37.779492 47.418750 +14742 2 0.000000 -1 2.500000 17.220000 37.779492 47.418750 14743 2 0.000000 1 2.500000 19.516000 33.802704 47.418750 14744 2 0.000000 -1 2.500000 19.516000 33.802704 47.418750 14745 2 0.000000 1 2.500000 21.812000 35.128300 50.931250 @@ -14763,7 +14763,7 @@ Atoms 14747 2 0.000000 1 2.500000 24.108000 39.105088 50.931250 14748 2 0.000000 -1 2.500000 24.108000 39.105088 50.931250 14749 2 0.000000 1 2.500000 17.220000 37.779492 54.443750 -14750 2 0.000000 -1.000000 2.500000 17.220000 37.779492 54.443750 +14750 2 0.000000 -1 2.500000 17.220000 37.779492 54.443750 14751 2 0.000000 1 2.500000 19.516000 33.802704 54.443750 14752 2 0.000000 -1 2.500000 19.516000 33.802704 54.443750 14753 2 0.000000 1 2.500000 21.812000 35.128300 57.956250 @@ -14771,7 +14771,7 @@ Atoms 14755 2 0.000000 1 2.500000 24.108000 39.105088 57.956250 14756 2 0.000000 -1 2.500000 24.108000 39.105088 57.956250 14757 2 0.000000 1 2.500000 17.220000 37.779492 61.468750 -14758 2 0.000000 -1.000000 2.500000 17.220000 37.779492 61.468750 +14758 2 0.000000 -1 2.500000 17.220000 37.779492 61.468750 14759 2 0.000000 1 2.500000 19.516000 33.802704 61.468750 14760 2 0.000000 -1 2.500000 19.516000 33.802704 61.468750 14761 2 0.000000 1 2.500000 21.812000 43.081877 1.756250 @@ -14779,7 +14779,7 @@ Atoms 14763 2 0.000000 1 2.500000 24.108000 47.058666 1.756250 14764 2 0.000000 -1 2.500000 24.108000 47.058666 1.756250 14765 2 0.000000 1 2.500000 17.220000 45.733070 5.268750 -14766 2 0.000000 -1.000000 2.500000 17.220000 45.733070 5.268750 +14766 2 0.000000 -1 2.500000 17.220000 45.733070 5.268750 14767 2 0.000000 1 2.500000 19.516000 41.756281 5.268750 14768 2 0.000000 -1 2.500000 19.516000 41.756281 5.268750 14769 2 0.000000 1 2.500000 21.812000 43.081877 8.781250 @@ -14787,7 +14787,7 @@ Atoms 14771 2 0.000000 1 2.500000 24.108000 47.058666 8.781250 14772 2 0.000000 -1 2.500000 24.108000 47.058666 8.781250 14773 2 0.000000 1 2.500000 17.220000 45.733070 12.293750 -14774 2 0.000000 -1.000000 2.500000 17.220000 45.733070 12.293750 +14774 2 0.000000 -1 2.500000 17.220000 45.733070 12.293750 14775 2 0.000000 1 2.500000 19.516000 41.756281 12.293750 14776 2 0.000000 -1 2.500000 19.516000 41.756281 12.293750 14777 2 0.000000 1 2.500000 21.812000 43.081877 15.806250 @@ -14795,7 +14795,7 @@ Atoms 14779 2 0.000000 1 2.500000 24.108000 47.058666 15.806250 14780 2 0.000000 -1 2.500000 24.108000 47.058666 15.806250 14781 2 0.000000 1 2.500000 17.220000 45.733070 19.318750 -14782 2 0.000000 -1.000000 2.500000 17.220000 45.733070 19.318750 +14782 2 0.000000 -1 2.500000 17.220000 45.733070 19.318750 14783 2 0.000000 1 2.500000 19.516000 41.756281 19.318750 14784 2 0.000000 -1 2.500000 19.516000 41.756281 19.318750 14785 2 0.000000 1 2.500000 21.812000 43.081877 22.831250 @@ -14803,7 +14803,7 @@ Atoms 14787 2 0.000000 1 2.500000 24.108000 47.058666 22.831250 14788 2 0.000000 -1 2.500000 24.108000 47.058666 22.831250 14789 2 0.000000 1 2.500000 17.220000 45.733070 26.343750 -14790 2 0.000000 -1.000000 2.500000 17.220000 45.733070 26.343750 +14790 2 0.000000 -1 2.500000 17.220000 45.733070 26.343750 14791 2 0.000000 1 2.500000 19.516000 41.756281 26.343750 14792 2 0.000000 -1 2.500000 19.516000 41.756281 26.343750 14793 2 0.000000 1 2.500000 21.812000 43.081877 29.856250 @@ -14811,7 +14811,7 @@ Atoms 14795 2 0.000000 1 2.500000 24.108000 47.058666 29.856250 14796 2 0.000000 -1 2.500000 24.108000 47.058666 29.856250 14797 2 0.000000 1 2.500000 17.220000 45.733070 33.368750 -14798 2 0.000000 -1.000000 2.500000 17.220000 45.733070 33.368750 +14798 2 0.000000 -1 2.500000 17.220000 45.733070 33.368750 14799 2 0.000000 1 2.500000 19.516000 41.756281 33.368750 14800 2 0.000000 -1 2.500000 19.516000 41.756281 33.368750 14801 2 0.000000 1 2.500000 21.812000 43.081877 36.881250 @@ -14819,7 +14819,7 @@ Atoms 14803 2 0.000000 1 2.500000 24.108000 47.058666 36.881250 14804 2 0.000000 -1 2.500000 24.108000 47.058666 36.881250 14805 2 0.000000 1 2.500000 17.220000 45.733070 40.393750 -14806 2 0.000000 -1.000000 2.500000 17.220000 45.733070 40.393750 +14806 2 0.000000 -1 2.500000 17.220000 45.733070 40.393750 14807 2 0.000000 1 2.500000 19.516000 41.756281 40.393750 14808 2 0.000000 -1 2.500000 19.516000 41.756281 40.393750 14809 2 0.000000 1 2.500000 21.812000 43.081877 43.906250 @@ -14827,7 +14827,7 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-14843,7 +14843,7 @@ Atoms 14827 2 0.000000 1 2.500000 24.108000 47.058666 57.956250 14828 2 0.000000 -1 2.500000 24.108000 47.058666 57.956250 14829 2 0.000000 1 2.500000 17.220000 45.733070 61.468750 -14830 2 0.000000 -1.000000 2.500000 17.220000 45.733070 61.468750 +14830 2 0.000000 -1 2.500000 17.220000 45.733070 61.468750 14831 2 0.000000 1 2.500000 19.516000 41.756281 61.468750 14832 2 0.000000 -1 2.500000 19.516000 41.756281 61.468750 14833 2 0.000000 1 2.500000 21.812000 51.035454 1.756250 @@ -14851,7 +14851,7 @@ Atoms 14835 2 0.000000 1 2.500000 24.108000 55.012243 1.756250 14836 2 0.000000 -1 2.500000 24.108000 55.012243 1.756250 14837 2 0.000000 1 2.500000 17.220000 53.686647 5.268750 -14838 2 0.000000 -1.000000 2.500000 17.220000 53.686647 5.268750 +14838 2 0.000000 -1 2.500000 17.220000 53.686647 5.268750 14839 2 0.000000 1 2.500000 19.516000 49.709858 5.268750 14840 2 0.000000 -1 2.500000 19.516000 49.709858 5.268750 14841 2 0.000000 1 2.500000 21.812000 51.035454 8.781250 @@ -14859,7 +14859,7 @@ Atoms 14843 2 0.000000 1 2.500000 24.108000 55.012243 8.781250 14844 2 0.000000 -1 2.500000 24.108000 55.012243 8.781250 14845 2 0.000000 1 2.500000 17.220000 53.686647 12.293750 -14846 2 0.000000 -1.000000 2.500000 17.220000 53.686647 12.293750 +14846 2 0.000000 -1 2.500000 17.220000 53.686647 12.293750 14847 2 0.000000 1 2.500000 19.516000 49.709858 12.293750 14848 2 0.000000 -1 2.500000 19.516000 49.709858 12.293750 14849 2 0.000000 1 2.500000 21.812000 51.035454 15.806250 @@ -14867,7 +14867,7 @@ Atoms 14851 2 0.000000 1 2.500000 24.108000 55.012243 15.806250 14852 2 0.000000 -1 2.500000 24.108000 55.012243 15.806250 14853 2 0.000000 1 2.500000 17.220000 53.686647 19.318750 -14854 2 0.000000 -1.000000 2.500000 17.220000 53.686647 19.318750 +14854 2 0.000000 -1 2.500000 17.220000 53.686647 19.318750 14855 2 0.000000 1 2.500000 19.516000 49.709858 19.318750 14856 2 0.000000 -1 2.500000 19.516000 49.709858 19.318750 14857 2 0.000000 1 2.500000 21.812000 51.035454 22.831250 @@ -14875,7 +14875,7 @@ Atoms 14859 2 0.000000 1 2.500000 24.108000 55.012243 22.831250 14860 2 0.000000 -1 2.500000 24.108000 55.012243 22.831250 14861 2 0.000000 1 2.500000 17.220000 53.686647 26.343750 -14862 2 0.000000 -1.000000 2.500000 17.220000 53.686647 26.343750 +14862 2 0.000000 -1 2.500000 17.220000 53.686647 26.343750 14863 2 0.000000 1 2.500000 19.516000 49.709858 26.343750 14864 2 0.000000 -1 2.500000 19.516000 49.709858 26.343750 14865 2 0.000000 1 2.500000 21.812000 51.035454 29.856250 @@ -14883,7 +14883,7 @@ Atoms 14867 2 0.000000 1 2.500000 24.108000 55.012243 29.856250 14868 2 0.000000 -1 2.500000 24.108000 55.012243 29.856250 14869 2 0.000000 1 2.500000 17.220000 53.686647 33.368750 -14870 2 0.000000 -1.000000 2.500000 17.220000 53.686647 33.368750 +14870 2 0.000000 -1 2.500000 17.220000 53.686647 33.368750 14871 2 0.000000 1 2.500000 19.516000 49.709858 33.368750 14872 2 0.000000 -1 2.500000 19.516000 49.709858 33.368750 14873 2 0.000000 1 2.500000 21.812000 51.035454 36.881250 @@ -14891,7 +14891,7 @@ Atoms 14875 2 0.000000 1 2.500000 24.108000 55.012243 36.881250 14876 2 0.000000 -1 2.500000 24.108000 55.012243 36.881250 14877 2 0.000000 1 2.500000 17.220000 53.686647 40.393750 -14878 2 0.000000 -1.000000 2.500000 17.220000 53.686647 40.393750 +14878 2 0.000000 -1 2.500000 17.220000 53.686647 40.393750 14879 2 0.000000 1 2.500000 19.516000 49.709858 40.393750 14880 2 0.000000 -1 2.500000 19.516000 49.709858 40.393750 14881 2 0.000000 1 2.500000 21.812000 51.035454 43.906250 @@ -14899,7 +14899,7 @@ Atoms 14883 2 0.000000 1 2.500000 24.108000 55.012243 43.906250 14884 2 0.000000 -1 2.500000 24.108000 55.012243 43.906250 14885 2 0.000000 1 2.500000 17.220000 53.686647 47.418750 -14886 2 0.000000 -1.000000 2.500000 17.220000 53.686647 47.418750 +14886 2 0.000000 -1 2.500000 17.220000 53.686647 47.418750 14887 2 0.000000 1 2.500000 19.516000 49.709858 47.418750 14888 2 0.000000 -1 2.500000 19.516000 49.709858 47.418750 14889 2 0.000000 1 2.500000 21.812000 51.035454 50.931250 @@ -14907,7 +14907,7 @@ Atoms 14891 2 0.000000 1 2.500000 24.108000 55.012243 50.931250 14892 2 0.000000 -1 2.500000 24.108000 55.012243 50.931250 14893 2 0.000000 1 2.500000 17.220000 53.686647 54.443750 -14894 2 0.000000 -1.000000 2.500000 17.220000 53.686647 54.443750 +14894 2 0.000000 -1 2.500000 17.220000 53.686647 54.443750 14895 2 0.000000 1 2.500000 19.516000 49.709858 54.443750 14896 2 0.000000 -1 2.500000 19.516000 49.709858 54.443750 14897 2 0.000000 1 2.500000 21.812000 51.035454 57.956250 @@ -14915,7 +14915,7 @@ Atoms 14899 2 0.000000 1 2.500000 24.108000 55.012243 57.956250 14900 2 0.000000 -1 2.500000 24.108000 55.012243 57.956250 14901 2 0.000000 1 2.500000 17.220000 53.686647 61.468750 -14902 2 0.000000 -1.000000 2.500000 17.220000 53.686647 61.468750 +14902 2 0.000000 -1 2.500000 17.220000 53.686647 61.468750 14903 2 0.000000 1 2.500000 19.516000 49.709858 61.468750 14904 2 0.000000 -1 2.500000 19.516000 49.709858 61.468750 14905 2 0.000000 1 2.500000 21.812000 58.989032 1.756250 @@ -14923,7 +14923,7 @@ Atoms 14907 2 0.000000 1 2.500000 24.108000 62.965820 1.756250 14908 2 0.000000 -1 2.500000 24.108000 62.965820 1.756250 14909 2 0.000000 1 2.500000 17.220000 61.640224 5.268750 -14910 2 0.000000 -1.000000 2.500000 17.220000 61.640224 5.268750 +14910 2 0.000000 -1 2.500000 17.220000 61.640224 5.268750 14911 2 0.000000 1 2.500000 19.516000 57.663435 5.268750 14912 2 0.000000 -1 2.500000 19.516000 57.663435 5.268750 14913 2 0.000000 1 2.500000 21.812000 58.989032 8.781250 @@ -14931,7 +14931,7 @@ Atoms 14915 2 0.000000 1 2.500000 24.108000 62.965820 8.781250 14916 2 0.000000 -1 2.500000 24.108000 62.965820 8.781250 14917 2 0.000000 1 2.500000 17.220000 61.640224 12.293750 -14918 2 0.000000 -1.000000 2.500000 17.220000 61.640224 12.293750 +14918 2 0.000000 -1 2.500000 17.220000 61.640224 12.293750 14919 2 0.000000 1 2.500000 19.516000 57.663435 12.293750 14920 2 0.000000 -1 2.500000 19.516000 57.663435 12.293750 14921 2 0.000000 1 2.500000 21.812000 58.989032 15.806250 @@ -14939,7 +14939,7 @@ Atoms 14923 2 0.000000 1 2.500000 24.108000 62.965820 15.806250 14924 2 0.000000 -1 2.500000 24.108000 62.965820 15.806250 14925 2 0.000000 1 2.500000 17.220000 61.640224 19.318750 -14926 2 0.000000 -1.000000 2.500000 17.220000 61.640224 19.318750 +14926 2 0.000000 -1 2.500000 17.220000 61.640224 19.318750 14927 2 0.000000 1 2.500000 19.516000 57.663435 19.318750 14928 2 0.000000 -1 2.500000 19.516000 57.663435 19.318750 14929 2 0.000000 1 2.500000 21.812000 58.989032 22.831250 @@ -14947,7 +14947,7 @@ Atoms 14931 2 0.000000 1 2.500000 24.108000 62.965820 22.831250 14932 2 0.000000 -1 2.500000 24.108000 62.965820 22.831250 14933 2 0.000000 1 2.500000 17.220000 61.640224 26.343750 -14934 2 0.000000 -1.000000 2.500000 17.220000 61.640224 26.343750 +14934 2 0.000000 -1 2.500000 17.220000 61.640224 26.343750 14935 2 0.000000 1 2.500000 19.516000 57.663435 26.343750 14936 2 0.000000 -1 2.500000 19.516000 57.663435 26.343750 14937 2 0.000000 1 2.500000 21.812000 58.989032 29.856250 @@ -14955,7 +14955,7 @@ Atoms 14939 2 0.000000 1 2.500000 24.108000 62.965820 29.856250 14940 2 0.000000 -1 2.500000 24.108000 62.965820 29.856250 14941 2 0.000000 1 2.500000 17.220000 61.640224 33.368750 -14942 2 0.000000 -1.000000 2.500000 17.220000 61.640224 33.368750 +14942 2 0.000000 -1 2.500000 17.220000 61.640224 33.368750 14943 2 0.000000 1 2.500000 19.516000 57.663435 33.368750 14944 2 0.000000 -1 2.500000 19.516000 57.663435 33.368750 14945 2 0.000000 1 2.500000 21.812000 58.989032 36.881250 @@ -14963,7 +14963,7 @@ Atoms 14947 2 0.000000 1 2.500000 24.108000 62.965820 36.881250 14948 2 0.000000 -1 2.500000 24.108000 62.965820 36.881250 14949 2 0.000000 1 2.500000 17.220000 61.640224 40.393750 -14950 2 0.000000 -1.000000 2.500000 17.220000 61.640224 40.393750 +14950 2 0.000000 -1 2.500000 17.220000 61.640224 40.393750 14951 2 0.000000 1 2.500000 19.516000 57.663435 40.393750 14952 2 0.000000 -1 2.500000 19.516000 57.663435 40.393750 14953 2 0.000000 1 2.500000 21.812000 58.989032 43.906250 @@ -14971,7 +14971,7 @@ Atoms 14955 2 0.000000 1 2.500000 24.108000 62.965820 43.906250 14956 2 0.000000 -1 2.500000 24.108000 62.965820 43.906250 14957 2 0.000000 1 2.500000 17.220000 61.640224 47.418750 -14958 2 0.000000 -1.000000 2.500000 17.220000 61.640224 47.418750 +14958 2 0.000000 -1 2.500000 17.220000 61.640224 47.418750 14959 2 0.000000 1 2.500000 19.516000 57.663435 47.418750 14960 2 0.000000 -1 2.500000 19.516000 57.663435 47.418750 14961 2 0.000000 1 2.500000 21.812000 58.989032 50.931250 @@ -14979,7 +14979,7 @@ Atoms 14963 2 0.000000 1 2.500000 24.108000 62.965820 50.931250 14964 2 0.000000 -1 2.500000 24.108000 62.965820 50.931250 14965 2 0.000000 1 2.500000 17.220000 61.640224 54.443750 -14966 2 0.000000 -1.000000 2.500000 17.220000 61.640224 54.443750 +14966 2 0.000000 -1 2.500000 17.220000 61.640224 54.443750 14967 2 0.000000 1 2.500000 19.516000 57.663435 54.443750 14968 2 0.000000 -1 2.500000 19.516000 57.663435 54.443750 14969 2 0.000000 1 2.500000 21.812000 58.989032 57.956250 @@ -14987,7 +14987,7 @@ Atoms 14971 2 0.000000 1 2.500000 24.108000 62.965820 57.956250 14972 2 0.000000 -1 2.500000 24.108000 62.965820 57.956250 14973 2 0.000000 1 2.500000 17.220000 61.640224 61.468750 -14974 2 0.000000 -1.000000 2.500000 17.220000 61.640224 61.468750 +14974 2 0.000000 -1 2.500000 17.220000 61.640224 61.468750 14975 2 0.000000 1 2.500000 19.516000 57.663435 61.468750 14976 2 0.000000 -1 2.500000 19.516000 57.663435 61.468750 14977 2 0.000000 1 2.500000 26.404000 3.313991 1.756250 @@ -14995,7 +14995,7 @@ Atoms 14979 2 0.000000 1 2.500000 28.700000 7.290779 1.756250 14980 2 0.000000 -1 2.500000 28.700000 7.290779 1.756250 14981 2 0.000000 1 2.500000 21.812000 5.965183 5.268750 -14982 2 0.000000 -1.000000 2.500000 21.812000 5.965183 5.268750 +14982 2 0.000000 -1 2.500000 21.812000 5.965183 5.268750 14983 2 0.000000 1 2.500000 24.108000 1.988394 5.268750 14984 2 0.000000 -1 2.500000 24.108000 1.988394 5.268750 14985 2 0.000000 1 2.500000 26.404000 3.313991 8.781250 @@ -15003,7 +15003,7 @@ Atoms 14987 2 0.000000 1 2.500000 28.700000 7.290779 8.781250 14988 2 0.000000 -1 2.500000 28.700000 7.290779 8.781250 14989 2 0.000000 1 2.500000 21.812000 5.965183 12.293750 -14990 2 0.000000 -1.000000 2.500000 21.812000 5.965183 12.293750 +14990 2 0.000000 -1 2.500000 21.812000 5.965183 12.293750 14991 2 0.000000 1 2.500000 24.108000 1.988394 12.293750 14992 2 0.000000 -1 2.500000 24.108000 1.988394 12.293750 14993 2 0.000000 1 2.500000 26.404000 3.313991 15.806250 @@ -15011,7 +15011,7 @@ Atoms 14995 2 0.000000 1 2.500000 28.700000 7.290779 15.806250 14996 2 0.000000 -1 2.500000 28.700000 7.290779 15.806250 14997 2 0.000000 1 2.500000 21.812000 5.965183 19.318750 -14998 2 0.000000 -1.000000 2.500000 21.812000 5.965183 19.318750 +14998 2 0.000000 -1 2.500000 21.812000 5.965183 19.318750 14999 2 0.000000 1 2.500000 24.108000 1.988394 19.318750 15000 2 0.000000 -1 2.500000 24.108000 1.988394 19.318750 15001 2 0.000000 1 2.500000 26.404000 3.313991 22.831250 @@ -15019,7 +15019,7 @@ Atoms 15003 2 0.000000 1 2.500000 28.700000 7.290779 22.831250 15004 2 0.000000 -1 2.500000 28.700000 7.290779 22.831250 15005 2 0.000000 1 2.500000 21.812000 5.965183 26.343750 -15006 2 0.000000 -1.000000 2.500000 21.812000 5.965183 26.343750 +15006 2 0.000000 -1 2.500000 21.812000 5.965183 26.343750 15007 2 0.000000 1 2.500000 24.108000 1.988394 26.343750 15008 2 0.000000 -1 2.500000 24.108000 1.988394 26.343750 15009 2 0.000000 1 2.500000 26.404000 3.313991 29.856250 @@ -15027,7 +15027,7 @@ Atoms 15011 2 0.000000 1 2.500000 28.700000 7.290779 29.856250 15012 2 0.000000 -1 2.500000 28.700000 7.290779 29.856250 15013 2 0.000000 1 2.500000 21.812000 5.965183 33.368750 -15014 2 0.000000 -1.000000 2.500000 21.812000 5.965183 33.368750 +15014 2 0.000000 -1 2.500000 21.812000 5.965183 33.368750 15015 2 0.000000 1 2.500000 24.108000 1.988394 33.368750 15016 2 0.000000 -1 2.500000 24.108000 1.988394 33.368750 15017 2 0.000000 1 2.500000 26.404000 3.313991 36.881250 @@ -15035,7 +15035,7 @@ Atoms 15019 2 0.000000 1 2.500000 28.700000 7.290779 36.881250 15020 2 0.000000 -1 2.500000 28.700000 7.290779 36.881250 15021 2 0.000000 1 2.500000 21.812000 5.965183 40.393750 -15022 2 0.000000 -1.000000 2.500000 21.812000 5.965183 40.393750 +15022 2 0.000000 -1 2.500000 21.812000 5.965183 40.393750 15023 2 0.000000 1 2.500000 24.108000 1.988394 40.393750 15024 2 0.000000 -1 2.500000 24.108000 1.988394 40.393750 15025 2 0.000000 1 2.500000 26.404000 3.313991 43.906250 @@ -15043,7 +15043,7 @@ Atoms 15027 2 0.000000 1 2.500000 28.700000 7.290779 43.906250 15028 2 0.000000 -1 2.500000 28.700000 7.290779 43.906250 15029 2 0.000000 1 2.500000 21.812000 5.965183 47.418750 -15030 2 0.000000 -1.000000 2.500000 21.812000 5.965183 47.418750 +15030 2 0.000000 -1 2.500000 21.812000 5.965183 47.418750 15031 2 0.000000 1 2.500000 24.108000 1.988394 47.418750 15032 2 0.000000 -1 2.500000 24.108000 1.988394 47.418750 15033 2 0.000000 1 2.500000 26.404000 3.313991 50.931250 @@ -15051,7 +15051,7 @@ Atoms 15035 2 0.000000 1 2.500000 28.700000 7.290779 50.931250 15036 2 0.000000 -1 2.500000 28.700000 7.290779 50.931250 15037 2 0.000000 1 2.500000 21.812000 5.965183 54.443750 -15038 2 0.000000 -1.000000 2.500000 21.812000 5.965183 54.443750 +15038 2 0.000000 -1 2.500000 21.812000 5.965183 54.443750 15039 2 0.000000 1 2.500000 24.108000 1.988394 54.443750 15040 2 0.000000 -1 2.500000 24.108000 1.988394 54.443750 15041 2 0.000000 1 2.500000 26.404000 3.313991 57.956250 @@ -15059,7 +15059,7 @@ Atoms 15043 2 0.000000 1 2.500000 28.700000 7.290779 57.956250 15044 2 0.000000 -1 2.500000 28.700000 7.290779 57.956250 15045 2 0.000000 1 2.500000 21.812000 5.965183 61.468750 -15046 2 0.000000 -1.000000 2.500000 21.812000 5.965183 61.468750 +15046 2 0.000000 -1 2.500000 21.812000 5.965183 61.468750 15047 2 0.000000 1 2.500000 24.108000 1.988394 61.468750 15048 2 0.000000 -1 2.500000 24.108000 1.988394 61.468750 15049 2 0.000000 1 2.500000 26.404000 11.267568 1.756250 @@ -15067,7 +15067,7 @@ Atoms 15051 2 0.000000 1 2.500000 28.700000 15.244357 1.756250 15052 2 0.000000 -1 2.500000 28.700000 15.244357 1.756250 15053 2 0.000000 1 2.500000 21.812000 13.918760 5.268750 -15054 2 0.000000 -1.000000 2.500000 21.812000 13.918760 5.268750 +15054 2 0.000000 -1 2.500000 21.812000 13.918760 5.268750 15055 2 0.000000 1 2.500000 24.108000 9.941972 5.268750 15056 2 0.000000 -1 2.500000 24.108000 9.941972 5.268750 15057 2 0.000000 1 2.500000 26.404000 11.267568 8.781250 @@ -15075,7 +15075,7 @@ Atoms 15059 2 0.000000 1 2.500000 28.700000 15.244357 8.781250 15060 2 0.000000 -1 2.500000 28.700000 15.244357 8.781250 15061 2 0.000000 1 2.500000 21.812000 13.918760 12.293750 -15062 2 0.000000 -1.000000 2.500000 21.812000 13.918760 12.293750 +15062 2 0.000000 -1 2.500000 21.812000 13.918760 12.293750 15063 2 0.000000 1 2.500000 24.108000 9.941972 12.293750 15064 2 0.000000 -1 2.500000 24.108000 9.941972 12.293750 15065 2 0.000000 1 2.500000 26.404000 11.267568 15.806250 @@ -15083,7 +15083,7 @@ Atoms 15067 2 0.000000 1 2.500000 28.700000 15.244357 15.806250 15068 2 0.000000 -1 2.500000 28.700000 15.244357 15.806250 15069 2 0.000000 1 2.500000 21.812000 13.918760 19.318750 -15070 2 0.000000 -1.000000 2.500000 21.812000 13.918760 19.318750 +15070 2 0.000000 -1 2.500000 21.812000 13.918760 19.318750 15071 2 0.000000 1 2.500000 24.108000 9.941972 19.318750 15072 2 0.000000 -1 2.500000 24.108000 9.941972 19.318750 15073 2 0.000000 1 2.500000 26.404000 11.267568 22.831250 @@ -15091,7 +15091,7 @@ Atoms 15075 2 0.000000 1 2.500000 28.700000 15.244357 22.831250 15076 2 0.000000 -1 2.500000 28.700000 15.244357 22.831250 15077 2 0.000000 1 2.500000 21.812000 13.918760 26.343750 -15078 2 0.000000 -1.000000 2.500000 21.812000 13.918760 26.343750 +15078 2 0.000000 -1 2.500000 21.812000 13.918760 26.343750 15079 2 0.000000 1 2.500000 24.108000 9.941972 26.343750 15080 2 0.000000 -1 2.500000 24.108000 9.941972 26.343750 15081 2 0.000000 1 2.500000 26.404000 11.267568 29.856250 @@ -15099,7 +15099,7 @@ Atoms 15083 2 0.000000 1 2.500000 28.700000 15.244357 29.856250 15084 2 0.000000 -1 2.500000 28.700000 15.244357 29.856250 15085 2 0.000000 1 2.500000 21.812000 13.918760 33.368750 -15086 2 0.000000 -1.000000 2.500000 21.812000 13.918760 33.368750 +15086 2 0.000000 -1 2.500000 21.812000 13.918760 33.368750 15087 2 0.000000 1 2.500000 24.108000 9.941972 33.368750 15088 2 0.000000 -1 2.500000 24.108000 9.941972 33.368750 15089 2 0.000000 1 2.500000 26.404000 11.267568 36.881250 @@ -15107,7 +15107,7 @@ Atoms 15091 2 0.000000 1 2.500000 28.700000 15.244357 36.881250 15092 2 0.000000 -1 2.500000 28.700000 15.244357 36.881250 15093 2 0.000000 1 2.500000 21.812000 13.918760 40.393750 -15094 2 0.000000 -1.000000 2.500000 21.812000 13.918760 40.393750 +15094 2 0.000000 -1 2.500000 21.812000 13.918760 40.393750 15095 2 0.000000 1 2.500000 24.108000 9.941972 40.393750 15096 2 0.000000 -1 2.500000 24.108000 9.941972 40.393750 15097 2 0.000000 1 2.500000 26.404000 11.267568 43.906250 @@ -15115,7 +15115,7 @@ Atoms 15099 2 0.000000 1 2.500000 28.700000 15.244357 43.906250 15100 2 0.000000 -1 2.500000 28.700000 15.244357 43.906250 15101 2 0.000000 1 2.500000 21.812000 13.918760 47.418750 -15102 2 0.000000 -1.000000 2.500000 21.812000 13.918760 47.418750 +15102 2 0.000000 -1 2.500000 21.812000 13.918760 47.418750 15103 2 0.000000 1 2.500000 24.108000 9.941972 47.418750 15104 2 0.000000 -1 2.500000 24.108000 9.941972 47.418750 15105 2 0.000000 1 2.500000 26.404000 11.267568 50.931250 @@ -15123,7 +15123,7 @@ Atoms 15107 2 0.000000 1 2.500000 28.700000 15.244357 50.931250 15108 2 0.000000 -1 2.500000 28.700000 15.244357 50.931250 15109 2 0.000000 1 2.500000 21.812000 13.918760 54.443750 -15110 2 0.000000 -1.000000 2.500000 21.812000 13.918760 54.443750 +15110 2 0.000000 -1 2.500000 21.812000 13.918760 54.443750 15111 2 0.000000 1 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21.872338 33.368750 15159 2 0.000000 1 2.500000 24.108000 17.895549 33.368750 15160 2 0.000000 -1 2.500000 24.108000 17.895549 33.368750 15161 2 0.000000 1 2.500000 26.404000 19.221145 36.881250 @@ -15179,7 +15179,7 @@ Atoms 15163 2 0.000000 1 2.500000 28.700000 23.197934 36.881250 15164 2 0.000000 -1 2.500000 28.700000 23.197934 36.881250 15165 2 0.000000 1 2.500000 21.812000 21.872338 40.393750 -15166 2 0.000000 -1.000000 2.500000 21.812000 21.872338 40.393750 +15166 2 0.000000 -1 2.500000 21.812000 21.872338 40.393750 15167 2 0.000000 1 2.500000 24.108000 17.895549 40.393750 15168 2 0.000000 -1 2.500000 24.108000 17.895549 40.393750 15169 2 0.000000 1 2.500000 26.404000 19.221145 43.906250 @@ -15187,7 +15187,7 @@ Atoms 15171 2 0.000000 1 2.500000 28.700000 23.197934 43.906250 15172 2 0.000000 -1 2.500000 28.700000 23.197934 43.906250 15173 2 0.000000 1 2.500000 21.812000 21.872338 47.418750 -15174 2 0.000000 -1.000000 2.500000 21.812000 21.872338 47.418750 +15174 2 0.000000 -1 2.500000 21.812000 21.872338 47.418750 15175 2 0.000000 1 2.500000 24.108000 17.895549 47.418750 15176 2 0.000000 -1 2.500000 24.108000 17.895549 47.418750 15177 2 0.000000 1 2.500000 26.404000 19.221145 50.931250 @@ -15195,7 +15195,7 @@ Atoms 15179 2 0.000000 1 2.500000 28.700000 23.197934 50.931250 15180 2 0.000000 -1 2.500000 28.700000 23.197934 50.931250 15181 2 0.000000 1 2.500000 21.812000 21.872338 54.443750 -15182 2 0.000000 -1.000000 2.500000 21.812000 21.872338 54.443750 +15182 2 0.000000 -1 2.500000 21.812000 21.872338 54.443750 15183 2 0.000000 1 2.500000 24.108000 17.895549 54.443750 15184 2 0.000000 -1 2.500000 24.108000 17.895549 54.443750 15185 2 0.000000 1 2.500000 26.404000 19.221145 57.956250 @@ -15203,7 +15203,7 @@ Atoms 15187 2 0.000000 1 2.500000 28.700000 23.197934 57.956250 15188 2 0.000000 -1 2.500000 28.700000 23.197934 57.956250 15189 2 0.000000 1 2.500000 21.812000 21.872338 61.468750 -15190 2 0.000000 -1.000000 2.500000 21.812000 21.872338 61.468750 +15190 2 0.000000 -1 2.500000 21.812000 21.872338 61.468750 15191 2 0.000000 1 2.500000 24.108000 17.895549 61.468750 15192 2 0.000000 -1 2.500000 24.108000 17.895549 61.468750 15193 2 0.000000 1 2.500000 26.404000 27.174722 1.756250 @@ -15211,7 +15211,7 @@ Atoms 15195 2 0.000000 1 2.500000 28.700000 31.151511 1.756250 15196 2 0.000000 -1 2.500000 28.700000 31.151511 1.756250 15197 2 0.000000 1 2.500000 21.812000 29.825915 5.268750 -15198 2 0.000000 -1.000000 2.500000 21.812000 29.825915 5.268750 +15198 2 0.000000 -1 2.500000 21.812000 29.825915 5.268750 15199 2 0.000000 1 2.500000 24.108000 25.849126 5.268750 15200 2 0.000000 -1 2.500000 24.108000 25.849126 5.268750 15201 2 0.000000 1 2.500000 26.404000 27.174722 8.781250 @@ -15219,7 +15219,7 @@ Atoms 15203 2 0.000000 1 2.500000 28.700000 31.151511 8.781250 15204 2 0.000000 -1 2.500000 28.700000 31.151511 8.781250 15205 2 0.000000 1 2.500000 21.812000 29.825915 12.293750 -15206 2 0.000000 -1.000000 2.500000 21.812000 29.825915 12.293750 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29.825915 26.343750 +15222 2 0.000000 -1 2.500000 21.812000 29.825915 26.343750 15223 2 0.000000 1 2.500000 24.108000 25.849126 26.343750 15224 2 0.000000 -1 2.500000 24.108000 25.849126 26.343750 15225 2 0.000000 1 2.500000 26.404000 27.174722 29.856250 @@ -15243,7 +15243,7 @@ Atoms 15227 2 0.000000 1 2.500000 28.700000 31.151511 29.856250 15228 2 0.000000 -1 2.500000 28.700000 31.151511 29.856250 15229 2 0.000000 1 2.500000 21.812000 29.825915 33.368750 -15230 2 0.000000 -1.000000 2.500000 21.812000 29.825915 33.368750 +15230 2 0.000000 -1 2.500000 21.812000 29.825915 33.368750 15231 2 0.000000 1 2.500000 24.108000 25.849126 33.368750 15232 2 0.000000 -1 2.500000 24.108000 25.849126 33.368750 15233 2 0.000000 1 2.500000 26.404000 27.174722 36.881250 @@ -15251,7 +15251,7 @@ Atoms 15235 2 0.000000 1 2.500000 28.700000 31.151511 36.881250 15236 2 0.000000 -1 2.500000 28.700000 31.151511 36.881250 15237 2 0.000000 1 2.500000 21.812000 29.825915 40.393750 -15238 2 0.000000 -1.000000 2.500000 21.812000 29.825915 40.393750 +15238 2 0.000000 -1 2.500000 21.812000 29.825915 40.393750 15239 2 0.000000 1 2.500000 24.108000 25.849126 40.393750 15240 2 0.000000 -1 2.500000 24.108000 25.849126 40.393750 15241 2 0.000000 1 2.500000 26.404000 27.174722 43.906250 @@ -15259,7 +15259,7 @@ Atoms 15243 2 0.000000 1 2.500000 28.700000 31.151511 43.906250 15244 2 0.000000 -1 2.500000 28.700000 31.151511 43.906250 15245 2 0.000000 1 2.500000 21.812000 29.825915 47.418750 -15246 2 0.000000 -1.000000 2.500000 21.812000 29.825915 47.418750 +15246 2 0.000000 -1 2.500000 21.812000 29.825915 47.418750 15247 2 0.000000 1 2.500000 24.108000 25.849126 47.418750 15248 2 0.000000 -1 2.500000 24.108000 25.849126 47.418750 15249 2 0.000000 1 2.500000 26.404000 27.174722 50.931250 @@ -15267,7 +15267,7 @@ Atoms 15251 2 0.000000 1 2.500000 28.700000 31.151511 50.931250 15252 2 0.000000 -1 2.500000 28.700000 31.151511 50.931250 15253 2 0.000000 1 2.500000 21.812000 29.825915 54.443750 -15254 2 0.000000 -1.000000 2.500000 21.812000 29.825915 54.443750 +15254 2 0.000000 -1 2.500000 21.812000 29.825915 54.443750 15255 2 0.000000 1 2.500000 24.108000 25.849126 54.443750 15256 2 0.000000 -1 2.500000 24.108000 25.849126 54.443750 15257 2 0.000000 1 2.500000 26.404000 27.174722 57.956250 @@ -15275,7 +15275,7 @@ Atoms 15259 2 0.000000 1 2.500000 28.700000 31.151511 57.956250 15260 2 0.000000 -1 2.500000 28.700000 31.151511 57.956250 15261 2 0.000000 1 2.500000 21.812000 29.825915 61.468750 -15262 2 0.000000 -1.000000 2.500000 21.812000 29.825915 61.468750 +15262 2 0.000000 -1 2.500000 21.812000 29.825915 61.468750 15263 2 0.000000 1 2.500000 24.108000 25.849126 61.468750 15264 2 0.000000 -1 2.500000 24.108000 25.849126 61.468750 15265 2 0.000000 1 2.500000 26.404000 35.128300 1.756250 @@ -15283,7 +15283,7 @@ Atoms 15267 2 0.000000 1 2.500000 28.700000 39.105088 1.756250 15268 2 0.000000 -1 2.500000 28.700000 39.105088 1.756250 15269 2 0.000000 1 2.500000 21.812000 37.779492 5.268750 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19.318750 -15286 2 0.000000 -1.000000 2.500000 21.812000 37.779492 19.318750 +15286 2 0.000000 -1 2.500000 21.812000 37.779492 19.318750 15287 2 0.000000 1 2.500000 24.108000 33.802704 19.318750 15288 2 0.000000 -1 2.500000 24.108000 33.802704 19.318750 15289 2 0.000000 1 2.500000 26.404000 35.128300 22.831250 @@ -15307,7 +15307,7 @@ Atoms 15291 2 0.000000 1 2.500000 28.700000 39.105088 22.831250 15292 2 0.000000 -1 2.500000 28.700000 39.105088 22.831250 15293 2 0.000000 1 2.500000 21.812000 37.779492 26.343750 -15294 2 0.000000 -1.000000 2.500000 21.812000 37.779492 26.343750 +15294 2 0.000000 -1 2.500000 21.812000 37.779492 26.343750 15295 2 0.000000 1 2.500000 24.108000 33.802704 26.343750 15296 2 0.000000 -1 2.500000 24.108000 33.802704 26.343750 15297 2 0.000000 1 2.500000 26.404000 35.128300 29.856250 @@ -15315,7 +15315,7 @@ Atoms 15299 2 0.000000 1 2.500000 28.700000 39.105088 29.856250 15300 2 0.000000 -1 2.500000 28.700000 39.105088 29.856250 15301 2 0.000000 1 2.500000 21.812000 37.779492 33.368750 -15302 2 0.000000 -1.000000 2.500000 21.812000 37.779492 33.368750 +15302 2 0.000000 -1 2.500000 21.812000 37.779492 33.368750 15303 2 0.000000 1 2.500000 24.108000 33.802704 33.368750 15304 2 0.000000 -1 2.500000 24.108000 33.802704 33.368750 15305 2 0.000000 1 2.500000 26.404000 35.128300 36.881250 @@ -15323,7 +15323,7 @@ Atoms 15307 2 0.000000 1 2.500000 28.700000 39.105088 36.881250 15308 2 0.000000 -1 2.500000 28.700000 39.105088 36.881250 15309 2 0.000000 1 2.500000 21.812000 37.779492 40.393750 -15310 2 0.000000 -1.000000 2.500000 21.812000 37.779492 40.393750 +15310 2 0.000000 -1 2.500000 21.812000 37.779492 40.393750 15311 2 0.000000 1 2.500000 24.108000 33.802704 40.393750 15312 2 0.000000 -1 2.500000 24.108000 33.802704 40.393750 15313 2 0.000000 1 2.500000 26.404000 35.128300 43.906250 @@ -15331,7 +15331,7 @@ Atoms 15315 2 0.000000 1 2.500000 28.700000 39.105088 43.906250 15316 2 0.000000 -1 2.500000 28.700000 39.105088 43.906250 15317 2 0.000000 1 2.500000 21.812000 37.779492 47.418750 -15318 2 0.000000 -1.000000 2.500000 21.812000 37.779492 47.418750 +15318 2 0.000000 -1 2.500000 21.812000 37.779492 47.418750 15319 2 0.000000 1 2.500000 24.108000 33.802704 47.418750 15320 2 0.000000 -1 2.500000 24.108000 33.802704 47.418750 15321 2 0.000000 1 2.500000 26.404000 35.128300 50.931250 @@ -15339,7 +15339,7 @@ Atoms 15323 2 0.000000 1 2.500000 28.700000 39.105088 50.931250 15324 2 0.000000 -1 2.500000 28.700000 39.105088 50.931250 15325 2 0.000000 1 2.500000 21.812000 37.779492 54.443750 -15326 2 0.000000 -1.000000 2.500000 21.812000 37.779492 54.443750 +15326 2 0.000000 -1 2.500000 21.812000 37.779492 54.443750 15327 2 0.000000 1 2.500000 24.108000 33.802704 54.443750 15328 2 0.000000 -1 2.500000 24.108000 33.802704 54.443750 15329 2 0.000000 1 2.500000 26.404000 35.128300 57.956250 @@ -15347,7 +15347,7 @@ Atoms 15331 2 0.000000 1 2.500000 28.700000 39.105088 57.956250 15332 2 0.000000 -1 2.500000 28.700000 39.105088 57.956250 15333 2 0.000000 1 2.500000 21.812000 37.779492 61.468750 -15334 2 0.000000 -1.000000 2.500000 21.812000 37.779492 61.468750 +15334 2 0.000000 -1 2.500000 21.812000 37.779492 61.468750 15335 2 0.000000 1 2.500000 24.108000 33.802704 61.468750 15336 2 0.000000 -1 2.500000 24.108000 33.802704 61.468750 15337 2 0.000000 1 2.500000 26.404000 43.081877 1.756250 @@ -15355,7 +15355,7 @@ Atoms 15339 2 0.000000 1 2.500000 28.700000 47.058666 1.756250 15340 2 0.000000 -1 2.500000 28.700000 47.058666 1.756250 15341 2 0.000000 1 2.500000 21.812000 45.733070 5.268750 -15342 2 0.000000 -1.000000 2.500000 21.812000 45.733070 5.268750 +15342 2 0.000000 -1 2.500000 21.812000 45.733070 5.268750 15343 2 0.000000 1 2.500000 24.108000 41.756281 5.268750 15344 2 0.000000 -1 2.500000 24.108000 41.756281 5.268750 15345 2 0.000000 1 2.500000 26.404000 43.081877 8.781250 @@ -15363,7 +15363,7 @@ Atoms 15347 2 0.000000 1 2.500000 28.700000 47.058666 8.781250 15348 2 0.000000 -1 2.500000 28.700000 47.058666 8.781250 15349 2 0.000000 1 2.500000 21.812000 45.733070 12.293750 -15350 2 0.000000 -1.000000 2.500000 21.812000 45.733070 12.293750 +15350 2 0.000000 -1 2.500000 21.812000 45.733070 12.293750 15351 2 0.000000 1 2.500000 24.108000 41.756281 12.293750 15352 2 0.000000 -1 2.500000 24.108000 41.756281 12.293750 15353 2 0.000000 1 2.500000 26.404000 43.081877 15.806250 @@ -15371,7 +15371,7 @@ Atoms 15355 2 0.000000 1 2.500000 28.700000 47.058666 15.806250 15356 2 0.000000 -1 2.500000 28.700000 47.058666 15.806250 15357 2 0.000000 1 2.500000 21.812000 45.733070 19.318750 -15358 2 0.000000 -1.000000 2.500000 21.812000 45.733070 19.318750 +15358 2 0.000000 -1 2.500000 21.812000 45.733070 19.318750 15359 2 0.000000 1 2.500000 24.108000 41.756281 19.318750 15360 2 0.000000 -1 2.500000 24.108000 41.756281 19.318750 15361 2 0.000000 1 2.500000 26.404000 43.081877 22.831250 @@ -15379,7 +15379,7 @@ Atoms 15363 2 0.000000 1 2.500000 28.700000 47.058666 22.831250 15364 2 0.000000 -1 2.500000 28.700000 47.058666 22.831250 15365 2 0.000000 1 2.500000 21.812000 45.733070 26.343750 -15366 2 0.000000 -1.000000 2.500000 21.812000 45.733070 26.343750 +15366 2 0.000000 -1 2.500000 21.812000 45.733070 26.343750 15367 2 0.000000 1 2.500000 24.108000 41.756281 26.343750 15368 2 0.000000 -1 2.500000 24.108000 41.756281 26.343750 15369 2 0.000000 1 2.500000 26.404000 43.081877 29.856250 @@ -15387,7 +15387,7 @@ Atoms 15371 2 0.000000 1 2.500000 28.700000 47.058666 29.856250 15372 2 0.000000 -1 2.500000 28.700000 47.058666 29.856250 15373 2 0.000000 1 2.500000 21.812000 45.733070 33.368750 -15374 2 0.000000 -1.000000 2.500000 21.812000 45.733070 33.368750 +15374 2 0.000000 -1 2.500000 21.812000 45.733070 33.368750 15375 2 0.000000 1 2.500000 24.108000 41.756281 33.368750 15376 2 0.000000 -1 2.500000 24.108000 41.756281 33.368750 15377 2 0.000000 1 2.500000 26.404000 43.081877 36.881250 @@ -15395,7 +15395,7 @@ Atoms 15379 2 0.000000 1 2.500000 28.700000 47.058666 36.881250 15380 2 0.000000 -1 2.500000 28.700000 47.058666 36.881250 15381 2 0.000000 1 2.500000 21.812000 45.733070 40.393750 -15382 2 0.000000 -1.000000 2.500000 21.812000 45.733070 40.393750 +15382 2 0.000000 -1 2.500000 21.812000 45.733070 40.393750 15383 2 0.000000 1 2.500000 24.108000 41.756281 40.393750 15384 2 0.000000 -1 2.500000 24.108000 41.756281 40.393750 15385 2 0.000000 1 2.500000 26.404000 43.081877 43.906250 @@ -15403,7 +15403,7 @@ Atoms 15387 2 0.000000 1 2.500000 28.700000 47.058666 43.906250 15388 2 0.000000 -1 2.500000 28.700000 47.058666 43.906250 15389 2 0.000000 1 2.500000 21.812000 45.733070 47.418750 -15390 2 0.000000 -1.000000 2.500000 21.812000 45.733070 47.418750 +15390 2 0.000000 -1 2.500000 21.812000 45.733070 47.418750 15391 2 0.000000 1 2.500000 24.108000 41.756281 47.418750 15392 2 0.000000 -1 2.500000 24.108000 41.756281 47.418750 15393 2 0.000000 1 2.500000 26.404000 43.081877 50.931250 @@ -15411,7 +15411,7 @@ Atoms 15395 2 0.000000 1 2.500000 28.700000 47.058666 50.931250 15396 2 0.000000 -1 2.500000 28.700000 47.058666 50.931250 15397 2 0.000000 1 2.500000 21.812000 45.733070 54.443750 -15398 2 0.000000 -1.000000 2.500000 21.812000 45.733070 54.443750 +15398 2 0.000000 -1 2.500000 21.812000 45.733070 54.443750 15399 2 0.000000 1 2.500000 24.108000 41.756281 54.443750 15400 2 0.000000 -1 2.500000 24.108000 41.756281 54.443750 15401 2 0.000000 1 2.500000 26.404000 43.081877 57.956250 @@ -15419,7 +15419,7 @@ Atoms 15403 2 0.000000 1 2.500000 28.700000 47.058666 57.956250 15404 2 0.000000 -1 2.500000 28.700000 47.058666 57.956250 15405 2 0.000000 1 2.500000 21.812000 45.733070 61.468750 -15406 2 0.000000 -1.000000 2.500000 21.812000 45.733070 61.468750 +15406 2 0.000000 -1 2.500000 21.812000 45.733070 61.468750 15407 2 0.000000 1 2.500000 24.108000 41.756281 61.468750 15408 2 0.000000 -1 2.500000 24.108000 41.756281 61.468750 15409 2 0.000000 1 2.500000 26.404000 51.035454 1.756250 @@ -15427,7 +15427,7 @@ Atoms 15411 2 0.000000 1 2.500000 28.700000 55.012243 1.756250 15412 2 0.000000 -1 2.500000 28.700000 55.012243 1.756250 15413 2 0.000000 1 2.500000 21.812000 53.686647 5.268750 -15414 2 0.000000 -1.000000 2.500000 21.812000 53.686647 5.268750 +15414 2 0.000000 -1 2.500000 21.812000 53.686647 5.268750 15415 2 0.000000 1 2.500000 24.108000 49.709858 5.268750 15416 2 0.000000 -1 2.500000 24.108000 49.709858 5.268750 15417 2 0.000000 1 2.500000 26.404000 51.035454 8.781250 @@ -15435,7 +15435,7 @@ Atoms 15419 2 0.000000 1 2.500000 28.700000 55.012243 8.781250 15420 2 0.000000 -1 2.500000 28.700000 55.012243 8.781250 15421 2 0.000000 1 2.500000 21.812000 53.686647 12.293750 -15422 2 0.000000 -1.000000 2.500000 21.812000 53.686647 12.293750 +15422 2 0.000000 -1 2.500000 21.812000 53.686647 12.293750 15423 2 0.000000 1 2.500000 24.108000 49.709858 12.293750 15424 2 0.000000 -1 2.500000 24.108000 49.709858 12.293750 15425 2 0.000000 1 2.500000 26.404000 51.035454 15.806250 @@ -15443,7 +15443,7 @@ Atoms 15427 2 0.000000 1 2.500000 28.700000 55.012243 15.806250 15428 2 0.000000 -1 2.500000 28.700000 55.012243 15.806250 15429 2 0.000000 1 2.500000 21.812000 53.686647 19.318750 -15430 2 0.000000 -1.000000 2.500000 21.812000 53.686647 19.318750 +15430 2 0.000000 -1 2.500000 21.812000 53.686647 19.318750 15431 2 0.000000 1 2.500000 24.108000 49.709858 19.318750 15432 2 0.000000 -1 2.500000 24.108000 49.709858 19.318750 15433 2 0.000000 1 2.500000 26.404000 51.035454 22.831250 @@ -15451,7 +15451,7 @@ Atoms 15435 2 0.000000 1 2.500000 28.700000 55.012243 22.831250 15436 2 0.000000 -1 2.500000 28.700000 55.012243 22.831250 15437 2 0.000000 1 2.500000 21.812000 53.686647 26.343750 -15438 2 0.000000 -1.000000 2.500000 21.812000 53.686647 26.343750 +15438 2 0.000000 -1 2.500000 21.812000 53.686647 26.343750 15439 2 0.000000 1 2.500000 24.108000 49.709858 26.343750 15440 2 0.000000 -1 2.500000 24.108000 49.709858 26.343750 15441 2 0.000000 1 2.500000 26.404000 51.035454 29.856250 @@ -15459,7 +15459,7 @@ Atoms 15443 2 0.000000 1 2.500000 28.700000 55.012243 29.856250 15444 2 0.000000 -1 2.500000 28.700000 55.012243 29.856250 15445 2 0.000000 1 2.500000 21.812000 53.686647 33.368750 -15446 2 0.000000 -1.000000 2.500000 21.812000 53.686647 33.368750 +15446 2 0.000000 -1 2.500000 21.812000 53.686647 33.368750 15447 2 0.000000 1 2.500000 24.108000 49.709858 33.368750 15448 2 0.000000 -1 2.500000 24.108000 49.709858 33.368750 15449 2 0.000000 1 2.500000 26.404000 51.035454 36.881250 @@ -15467,7 +15467,7 @@ Atoms 15451 2 0.000000 1 2.500000 28.700000 55.012243 36.881250 15452 2 0.000000 -1 2.500000 28.700000 55.012243 36.881250 15453 2 0.000000 1 2.500000 21.812000 53.686647 40.393750 -15454 2 0.000000 -1.000000 2.500000 21.812000 53.686647 40.393750 +15454 2 0.000000 -1 2.500000 21.812000 53.686647 40.393750 15455 2 0.000000 1 2.500000 24.108000 49.709858 40.393750 15456 2 0.000000 -1 2.500000 24.108000 49.709858 40.393750 15457 2 0.000000 1 2.500000 26.404000 51.035454 43.906250 @@ -15475,7 +15475,7 @@ Atoms 15459 2 0.000000 1 2.500000 28.700000 55.012243 43.906250 15460 2 0.000000 -1 2.500000 28.700000 55.012243 43.906250 15461 2 0.000000 1 2.500000 21.812000 53.686647 47.418750 -15462 2 0.000000 -1.000000 2.500000 21.812000 53.686647 47.418750 +15462 2 0.000000 -1 2.500000 21.812000 53.686647 47.418750 15463 2 0.000000 1 2.500000 24.108000 49.709858 47.418750 15464 2 0.000000 -1 2.500000 24.108000 49.709858 47.418750 15465 2 0.000000 1 2.500000 26.404000 51.035454 50.931250 @@ -15483,7 +15483,7 @@ Atoms 15467 2 0.000000 1 2.500000 28.700000 55.012243 50.931250 15468 2 0.000000 -1 2.500000 28.700000 55.012243 50.931250 15469 2 0.000000 1 2.500000 21.812000 53.686647 54.443750 -15470 2 0.000000 -1.000000 2.500000 21.812000 53.686647 54.443750 +15470 2 0.000000 -1 2.500000 21.812000 53.686647 54.443750 15471 2 0.000000 1 2.500000 24.108000 49.709858 54.443750 15472 2 0.000000 -1 2.500000 24.108000 49.709858 54.443750 15473 2 0.000000 1 2.500000 26.404000 51.035454 57.956250 @@ -15491,7 +15491,7 @@ Atoms 15475 2 0.000000 1 2.500000 28.700000 55.012243 57.956250 15476 2 0.000000 -1 2.500000 28.700000 55.012243 57.956250 15477 2 0.000000 1 2.500000 21.812000 53.686647 61.468750 -15478 2 0.000000 -1.000000 2.500000 21.812000 53.686647 61.468750 +15478 2 0.000000 -1 2.500000 21.812000 53.686647 61.468750 15479 2 0.000000 1 2.500000 24.108000 49.709858 61.468750 15480 2 0.000000 -1 2.500000 24.108000 49.709858 61.468750 15481 2 0.000000 1 2.500000 26.404000 58.989032 1.756250 @@ -15499,7 +15499,7 @@ Atoms 15483 2 0.000000 1 2.500000 28.700000 62.965820 1.756250 15484 2 0.000000 -1 2.500000 28.700000 62.965820 1.756250 15485 2 0.000000 1 2.500000 21.812000 61.640224 5.268750 -15486 2 0.000000 -1.000000 2.500000 21.812000 61.640224 5.268750 +15486 2 0.000000 -1 2.500000 21.812000 61.640224 5.268750 15487 2 0.000000 1 2.500000 24.108000 57.663435 5.268750 15488 2 0.000000 -1 2.500000 24.108000 57.663435 5.268750 15489 2 0.000000 1 2.500000 26.404000 58.989032 8.781250 @@ -15507,7 +15507,7 @@ Atoms 15491 2 0.000000 1 2.500000 28.700000 62.965820 8.781250 15492 2 0.000000 -1 2.500000 28.700000 62.965820 8.781250 15493 2 0.000000 1 2.500000 21.812000 61.640224 12.293750 -15494 2 0.000000 -1.000000 2.500000 21.812000 61.640224 12.293750 +15494 2 0.000000 -1 2.500000 21.812000 61.640224 12.293750 15495 2 0.000000 1 2.500000 24.108000 57.663435 12.293750 15496 2 0.000000 -1 2.500000 24.108000 57.663435 12.293750 15497 2 0.000000 1 2.500000 26.404000 58.989032 15.806250 @@ -15515,7 +15515,7 @@ Atoms 15499 2 0.000000 1 2.500000 28.700000 62.965820 15.806250 15500 2 0.000000 -1 2.500000 28.700000 62.965820 15.806250 15501 2 0.000000 1 2.500000 21.812000 61.640224 19.318750 -15502 2 0.000000 -1.000000 2.500000 21.812000 61.640224 19.318750 +15502 2 0.000000 -1 2.500000 21.812000 61.640224 19.318750 15503 2 0.000000 1 2.500000 24.108000 57.663435 19.318750 15504 2 0.000000 -1 2.500000 24.108000 57.663435 19.318750 15505 2 0.000000 1 2.500000 26.404000 58.989032 22.831250 @@ -15523,7 +15523,7 @@ Atoms 15507 2 0.000000 1 2.500000 28.700000 62.965820 22.831250 15508 2 0.000000 -1 2.500000 28.700000 62.965820 22.831250 15509 2 0.000000 1 2.500000 21.812000 61.640224 26.343750 -15510 2 0.000000 -1.000000 2.500000 21.812000 61.640224 26.343750 +15510 2 0.000000 -1 2.500000 21.812000 61.640224 26.343750 15511 2 0.000000 1 2.500000 24.108000 57.663435 26.343750 15512 2 0.000000 -1 2.500000 24.108000 57.663435 26.343750 15513 2 0.000000 1 2.500000 26.404000 58.989032 29.856250 @@ -15531,7 +15531,7 @@ Atoms 15515 2 0.000000 1 2.500000 28.700000 62.965820 29.856250 15516 2 0.000000 -1 2.500000 28.700000 62.965820 29.856250 15517 2 0.000000 1 2.500000 21.812000 61.640224 33.368750 -15518 2 0.000000 -1.000000 2.500000 21.812000 61.640224 33.368750 +15518 2 0.000000 -1 2.500000 21.812000 61.640224 33.368750 15519 2 0.000000 1 2.500000 24.108000 57.663435 33.368750 15520 2 0.000000 -1 2.500000 24.108000 57.663435 33.368750 15521 2 0.000000 1 2.500000 26.404000 58.989032 36.881250 @@ -15539,7 +15539,7 @@ Atoms 15523 2 0.000000 1 2.500000 28.700000 62.965820 36.881250 15524 2 0.000000 -1 2.500000 28.700000 62.965820 36.881250 15525 2 0.000000 1 2.500000 21.812000 61.640224 40.393750 -15526 2 0.000000 -1.000000 2.500000 21.812000 61.640224 40.393750 +15526 2 0.000000 -1 2.500000 21.812000 61.640224 40.393750 15527 2 0.000000 1 2.500000 24.108000 57.663435 40.393750 15528 2 0.000000 -1 2.500000 24.108000 57.663435 40.393750 15529 2 0.000000 1 2.500000 26.404000 58.989032 43.906250 @@ -15547,7 +15547,7 @@ Atoms 15531 2 0.000000 1 2.500000 28.700000 62.965820 43.906250 15532 2 0.000000 -1 2.500000 28.700000 62.965820 43.906250 15533 2 0.000000 1 2.500000 21.812000 61.640224 47.418750 -15534 2 0.000000 -1.000000 2.500000 21.812000 61.640224 47.418750 +15534 2 0.000000 -1 2.500000 21.812000 61.640224 47.418750 15535 2 0.000000 1 2.500000 24.108000 57.663435 47.418750 15536 2 0.000000 -1 2.500000 24.108000 57.663435 47.418750 15537 2 0.000000 1 2.500000 26.404000 58.989032 50.931250 @@ -15555,7 +15555,7 @@ Atoms 15539 2 0.000000 1 2.500000 28.700000 62.965820 50.931250 15540 2 0.000000 -1 2.500000 28.700000 62.965820 50.931250 15541 2 0.000000 1 2.500000 21.812000 61.640224 54.443750 -15542 2 0.000000 -1.000000 2.500000 21.812000 61.640224 54.443750 +15542 2 0.000000 -1 2.500000 21.812000 61.640224 54.443750 15543 2 0.000000 1 2.500000 24.108000 57.663435 54.443750 15544 2 0.000000 -1 2.500000 24.108000 57.663435 54.443750 15545 2 0.000000 1 2.500000 26.404000 58.989032 57.956250 @@ -15563,7 +15563,7 @@ Atoms 15547 2 0.000000 1 2.500000 28.700000 62.965820 57.956250 15548 2 0.000000 -1 2.500000 28.700000 62.965820 57.956250 15549 2 0.000000 1 2.500000 21.812000 61.640224 61.468750 -15550 2 0.000000 -1.000000 2.500000 21.812000 61.640224 61.468750 +15550 2 0.000000 -1 2.500000 21.812000 61.640224 61.468750 15551 2 0.000000 1 2.500000 24.108000 57.663435 61.468750 15552 2 0.000000 -1 2.500000 24.108000 57.663435 61.468750 15553 2 0.000000 1 2.500000 30.996000 3.313991 1.756250 @@ -15571,7 +15571,7 @@ Atoms 15555 2 0.000000 1 2.500000 33.292000 7.290779 1.756250 15556 2 0.000000 -1 2.500000 33.292000 7.290779 1.756250 15557 2 0.000000 1 2.500000 26.404000 5.965183 5.268750 -15558 2 0.000000 -1.000000 2.500000 26.404000 5.965183 5.268750 +15558 2 0.000000 -1 2.500000 26.404000 5.965183 5.268750 15559 2 0.000000 1 2.500000 28.700000 1.988394 5.268750 15560 2 0.000000 -1 2.500000 28.700000 1.988394 5.268750 15561 2 0.000000 1 2.500000 30.996000 3.313991 8.781250 @@ -15579,7 +15579,7 @@ Atoms 15563 2 0.000000 1 2.500000 33.292000 7.290779 8.781250 15564 2 0.000000 -1 2.500000 33.292000 7.290779 8.781250 15565 2 0.000000 1 2.500000 26.404000 5.965183 12.293750 -15566 2 0.000000 -1.000000 2.500000 26.404000 5.965183 12.293750 +15566 2 0.000000 -1 2.500000 26.404000 5.965183 12.293750 15567 2 0.000000 1 2.500000 28.700000 1.988394 12.293750 15568 2 0.000000 -1 2.500000 28.700000 1.988394 12.293750 15569 2 0.000000 1 2.500000 30.996000 3.313991 15.806250 @@ -15587,7 +15587,7 @@ Atoms 15571 2 0.000000 1 2.500000 33.292000 7.290779 15.806250 15572 2 0.000000 -1 2.500000 33.292000 7.290779 15.806250 15573 2 0.000000 1 2.500000 26.404000 5.965183 19.318750 -15574 2 0.000000 -1.000000 2.500000 26.404000 5.965183 19.318750 +15574 2 0.000000 -1 2.500000 26.404000 5.965183 19.318750 15575 2 0.000000 1 2.500000 28.700000 1.988394 19.318750 15576 2 0.000000 -1 2.500000 28.700000 1.988394 19.318750 15577 2 0.000000 1 2.500000 30.996000 3.313991 22.831250 @@ -15595,7 +15595,7 @@ Atoms 15579 2 0.000000 1 2.500000 33.292000 7.290779 22.831250 15580 2 0.000000 -1 2.500000 33.292000 7.290779 22.831250 15581 2 0.000000 1 2.500000 26.404000 5.965183 26.343750 -15582 2 0.000000 -1.000000 2.500000 26.404000 5.965183 26.343750 +15582 2 0.000000 -1 2.500000 26.404000 5.965183 26.343750 15583 2 0.000000 1 2.500000 28.700000 1.988394 26.343750 15584 2 0.000000 -1 2.500000 28.700000 1.988394 26.343750 15585 2 0.000000 1 2.500000 30.996000 3.313991 29.856250 @@ -15603,7 +15603,7 @@ Atoms 15587 2 0.000000 1 2.500000 33.292000 7.290779 29.856250 15588 2 0.000000 -1 2.500000 33.292000 7.290779 29.856250 15589 2 0.000000 1 2.500000 26.404000 5.965183 33.368750 -15590 2 0.000000 -1.000000 2.500000 26.404000 5.965183 33.368750 +15590 2 0.000000 -1 2.500000 26.404000 5.965183 33.368750 15591 2 0.000000 1 2.500000 28.700000 1.988394 33.368750 15592 2 0.000000 -1 2.500000 28.700000 1.988394 33.368750 15593 2 0.000000 1 2.500000 30.996000 3.313991 36.881250 @@ -15611,7 +15611,7 @@ Atoms 15595 2 0.000000 1 2.500000 33.292000 7.290779 36.881250 15596 2 0.000000 -1 2.500000 33.292000 7.290779 36.881250 15597 2 0.000000 1 2.500000 26.404000 5.965183 40.393750 -15598 2 0.000000 -1.000000 2.500000 26.404000 5.965183 40.393750 +15598 2 0.000000 -1 2.500000 26.404000 5.965183 40.393750 15599 2 0.000000 1 2.500000 28.700000 1.988394 40.393750 15600 2 0.000000 -1 2.500000 28.700000 1.988394 40.393750 15601 2 0.000000 1 2.500000 30.996000 3.313991 43.906250 @@ -15619,7 +15619,7 @@ Atoms 15603 2 0.000000 1 2.500000 33.292000 7.290779 43.906250 15604 2 0.000000 -1 2.500000 33.292000 7.290779 43.906250 15605 2 0.000000 1 2.500000 26.404000 5.965183 47.418750 -15606 2 0.000000 -1.000000 2.500000 26.404000 5.965183 47.418750 +15606 2 0.000000 -1 2.500000 26.404000 5.965183 47.418750 15607 2 0.000000 1 2.500000 28.700000 1.988394 47.418750 15608 2 0.000000 -1 2.500000 28.700000 1.988394 47.418750 15609 2 0.000000 1 2.500000 30.996000 3.313991 50.931250 @@ -15627,7 +15627,7 @@ Atoms 15611 2 0.000000 1 2.500000 33.292000 7.290779 50.931250 15612 2 0.000000 -1 2.500000 33.292000 7.290779 50.931250 15613 2 0.000000 1 2.500000 26.404000 5.965183 54.443750 -15614 2 0.000000 -1.000000 2.500000 26.404000 5.965183 54.443750 +15614 2 0.000000 -1 2.500000 26.404000 5.965183 54.443750 15615 2 0.000000 1 2.500000 28.700000 1.988394 54.443750 15616 2 0.000000 -1 2.500000 28.700000 1.988394 54.443750 15617 2 0.000000 1 2.500000 30.996000 3.313991 57.956250 @@ -15635,7 +15635,7 @@ Atoms 15619 2 0.000000 1 2.500000 33.292000 7.290779 57.956250 15620 2 0.000000 -1 2.500000 33.292000 7.290779 57.956250 15621 2 0.000000 1 2.500000 26.404000 5.965183 61.468750 -15622 2 0.000000 -1.000000 2.500000 26.404000 5.965183 61.468750 +15622 2 0.000000 -1 2.500000 26.404000 5.965183 61.468750 15623 2 0.000000 1 2.500000 28.700000 1.988394 61.468750 15624 2 0.000000 -1 2.500000 28.700000 1.988394 61.468750 15625 2 0.000000 1 2.500000 30.996000 11.267568 1.756250 @@ -15643,7 +15643,7 @@ Atoms 15627 2 0.000000 1 2.500000 33.292000 15.244357 1.756250 15628 2 0.000000 -1 2.500000 33.292000 15.244357 1.756250 15629 2 0.000000 1 2.500000 26.404000 13.918760 5.268750 -15630 2 0.000000 -1.000000 2.500000 26.404000 13.918760 5.268750 +15630 2 0.000000 -1 2.500000 26.404000 13.918760 5.268750 15631 2 0.000000 1 2.500000 28.700000 9.941972 5.268750 15632 2 0.000000 -1 2.500000 28.700000 9.941972 5.268750 15633 2 0.000000 1 2.500000 30.996000 11.267568 8.781250 @@ -15651,7 +15651,7 @@ Atoms 15635 2 0.000000 1 2.500000 33.292000 15.244357 8.781250 15636 2 0.000000 -1 2.500000 33.292000 15.244357 8.781250 15637 2 0.000000 1 2.500000 26.404000 13.918760 12.293750 -15638 2 0.000000 -1.000000 2.500000 26.404000 13.918760 12.293750 +15638 2 0.000000 -1 2.500000 26.404000 13.918760 12.293750 15639 2 0.000000 1 2.500000 28.700000 9.941972 12.293750 15640 2 0.000000 -1 2.500000 28.700000 9.941972 12.293750 15641 2 0.000000 1 2.500000 30.996000 11.267568 15.806250 @@ -15659,7 +15659,7 @@ Atoms 15643 2 0.000000 1 2.500000 33.292000 15.244357 15.806250 15644 2 0.000000 -1 2.500000 33.292000 15.244357 15.806250 15645 2 0.000000 1 2.500000 26.404000 13.918760 19.318750 -15646 2 0.000000 -1.000000 2.500000 26.404000 13.918760 19.318750 +15646 2 0.000000 -1 2.500000 26.404000 13.918760 19.318750 15647 2 0.000000 1 2.500000 28.700000 9.941972 19.318750 15648 2 0.000000 -1 2.500000 28.700000 9.941972 19.318750 15649 2 0.000000 1 2.500000 30.996000 11.267568 22.831250 @@ -15667,7 +15667,7 @@ Atoms 15651 2 0.000000 1 2.500000 33.292000 15.244357 22.831250 15652 2 0.000000 -1 2.500000 33.292000 15.244357 22.831250 15653 2 0.000000 1 2.500000 26.404000 13.918760 26.343750 -15654 2 0.000000 -1.000000 2.500000 26.404000 13.918760 26.343750 +15654 2 0.000000 -1 2.500000 26.404000 13.918760 26.343750 15655 2 0.000000 1 2.500000 28.700000 9.941972 26.343750 15656 2 0.000000 -1 2.500000 28.700000 9.941972 26.343750 15657 2 0.000000 1 2.500000 30.996000 11.267568 29.856250 @@ -15675,7 +15675,7 @@ Atoms 15659 2 0.000000 1 2.500000 33.292000 15.244357 29.856250 15660 2 0.000000 -1 2.500000 33.292000 15.244357 29.856250 15661 2 0.000000 1 2.500000 26.404000 13.918760 33.368750 -15662 2 0.000000 -1.000000 2.500000 26.404000 13.918760 33.368750 +15662 2 0.000000 -1 2.500000 26.404000 13.918760 33.368750 15663 2 0.000000 1 2.500000 28.700000 9.941972 33.368750 15664 2 0.000000 -1 2.500000 28.700000 9.941972 33.368750 15665 2 0.000000 1 2.500000 30.996000 11.267568 36.881250 @@ -15683,7 +15683,7 @@ Atoms 15667 2 0.000000 1 2.500000 33.292000 15.244357 36.881250 15668 2 0.000000 -1 2.500000 33.292000 15.244357 36.881250 15669 2 0.000000 1 2.500000 26.404000 13.918760 40.393750 -15670 2 0.000000 -1.000000 2.500000 26.404000 13.918760 40.393750 +15670 2 0.000000 -1 2.500000 26.404000 13.918760 40.393750 15671 2 0.000000 1 2.500000 28.700000 9.941972 40.393750 15672 2 0.000000 -1 2.500000 28.700000 9.941972 40.393750 15673 2 0.000000 1 2.500000 30.996000 11.267568 43.906250 @@ -15691,7 +15691,7 @@ Atoms 15675 2 0.000000 1 2.500000 33.292000 15.244357 43.906250 15676 2 0.000000 -1 2.500000 33.292000 15.244357 43.906250 15677 2 0.000000 1 2.500000 26.404000 13.918760 47.418750 -15678 2 0.000000 -1.000000 2.500000 26.404000 13.918760 47.418750 +15678 2 0.000000 -1 2.500000 26.404000 13.918760 47.418750 15679 2 0.000000 1 2.500000 28.700000 9.941972 47.418750 15680 2 0.000000 -1 2.500000 28.700000 9.941972 47.418750 15681 2 0.000000 1 2.500000 30.996000 11.267568 50.931250 @@ -15699,7 +15699,7 @@ Atoms 15683 2 0.000000 1 2.500000 33.292000 15.244357 50.931250 15684 2 0.000000 -1 2.500000 33.292000 15.244357 50.931250 15685 2 0.000000 1 2.500000 26.404000 13.918760 54.443750 -15686 2 0.000000 -1.000000 2.500000 26.404000 13.918760 54.443750 +15686 2 0.000000 -1 2.500000 26.404000 13.918760 54.443750 15687 2 0.000000 1 2.500000 28.700000 9.941972 54.443750 15688 2 0.000000 -1 2.500000 28.700000 9.941972 54.443750 15689 2 0.000000 1 2.500000 30.996000 11.267568 57.956250 @@ -15707,7 +15707,7 @@ Atoms 15691 2 0.000000 1 2.500000 33.292000 15.244357 57.956250 15692 2 0.000000 -1 2.500000 33.292000 15.244357 57.956250 15693 2 0.000000 1 2.500000 26.404000 13.918760 61.468750 -15694 2 0.000000 -1.000000 2.500000 26.404000 13.918760 61.468750 +15694 2 0.000000 -1 2.500000 26.404000 13.918760 61.468750 15695 2 0.000000 1 2.500000 28.700000 9.941972 61.468750 15696 2 0.000000 -1 2.500000 28.700000 9.941972 61.468750 15697 2 0.000000 1 2.500000 30.996000 19.221145 1.756250 @@ -15715,7 +15715,7 @@ Atoms 15699 2 0.000000 1 2.500000 33.292000 23.197934 1.756250 15700 2 0.000000 -1 2.500000 33.292000 23.197934 1.756250 15701 2 0.000000 1 2.500000 26.404000 21.872338 5.268750 -15702 2 0.000000 -1.000000 2.500000 26.404000 21.872338 5.268750 +15702 2 0.000000 -1 2.500000 26.404000 21.872338 5.268750 15703 2 0.000000 1 2.500000 28.700000 17.895549 5.268750 15704 2 0.000000 -1 2.500000 28.700000 17.895549 5.268750 15705 2 0.000000 1 2.500000 30.996000 19.221145 8.781250 @@ -15723,7 +15723,7 @@ Atoms 15707 2 0.000000 1 2.500000 33.292000 23.197934 8.781250 15708 2 0.000000 -1 2.500000 33.292000 23.197934 8.781250 15709 2 0.000000 1 2.500000 26.404000 21.872338 12.293750 -15710 2 0.000000 -1.000000 2.500000 26.404000 21.872338 12.293750 +15710 2 0.000000 -1 2.500000 26.404000 21.872338 12.293750 15711 2 0.000000 1 2.500000 28.700000 17.895549 12.293750 15712 2 0.000000 -1 2.500000 28.700000 17.895549 12.293750 15713 2 0.000000 1 2.500000 30.996000 19.221145 15.806250 @@ -15731,7 +15731,7 @@ Atoms 15715 2 0.000000 1 2.500000 33.292000 23.197934 15.806250 15716 2 0.000000 -1 2.500000 33.292000 23.197934 15.806250 15717 2 0.000000 1 2.500000 26.404000 21.872338 19.318750 -15718 2 0.000000 -1.000000 2.500000 26.404000 21.872338 19.318750 +15718 2 0.000000 -1 2.500000 26.404000 21.872338 19.318750 15719 2 0.000000 1 2.500000 28.700000 17.895549 19.318750 15720 2 0.000000 -1 2.500000 28.700000 17.895549 19.318750 15721 2 0.000000 1 2.500000 30.996000 19.221145 22.831250 @@ -15739,7 +15739,7 @@ Atoms 15723 2 0.000000 1 2.500000 33.292000 23.197934 22.831250 15724 2 0.000000 -1 2.500000 33.292000 23.197934 22.831250 15725 2 0.000000 1 2.500000 26.404000 21.872338 26.343750 -15726 2 0.000000 -1.000000 2.500000 26.404000 21.872338 26.343750 +15726 2 0.000000 -1 2.500000 26.404000 21.872338 26.343750 15727 2 0.000000 1 2.500000 28.700000 17.895549 26.343750 15728 2 0.000000 -1 2.500000 28.700000 17.895549 26.343750 15729 2 0.000000 1 2.500000 30.996000 19.221145 29.856250 @@ -15747,7 +15747,7 @@ Atoms 15731 2 0.000000 1 2.500000 33.292000 23.197934 29.856250 15732 2 0.000000 -1 2.500000 33.292000 23.197934 29.856250 15733 2 0.000000 1 2.500000 26.404000 21.872338 33.368750 -15734 2 0.000000 -1.000000 2.500000 26.404000 21.872338 33.368750 +15734 2 0.000000 -1 2.500000 26.404000 21.872338 33.368750 15735 2 0.000000 1 2.500000 28.700000 17.895549 33.368750 15736 2 0.000000 -1 2.500000 28.700000 17.895549 33.368750 15737 2 0.000000 1 2.500000 30.996000 19.221145 36.881250 @@ -15755,7 +15755,7 @@ Atoms 15739 2 0.000000 1 2.500000 33.292000 23.197934 36.881250 15740 2 0.000000 -1 2.500000 33.292000 23.197934 36.881250 15741 2 0.000000 1 2.500000 26.404000 21.872338 40.393750 -15742 2 0.000000 -1.000000 2.500000 26.404000 21.872338 40.393750 +15742 2 0.000000 -1 2.500000 26.404000 21.872338 40.393750 15743 2 0.000000 1 2.500000 28.700000 17.895549 40.393750 15744 2 0.000000 -1 2.500000 28.700000 17.895549 40.393750 15745 2 0.000000 1 2.500000 30.996000 19.221145 43.906250 @@ -15763,7 +15763,7 @@ Atoms 15747 2 0.000000 1 2.500000 33.292000 23.197934 43.906250 15748 2 0.000000 -1 2.500000 33.292000 23.197934 43.906250 15749 2 0.000000 1 2.500000 26.404000 21.872338 47.418750 -15750 2 0.000000 -1.000000 2.500000 26.404000 21.872338 47.418750 +15750 2 0.000000 -1 2.500000 26.404000 21.872338 47.418750 15751 2 0.000000 1 2.500000 28.700000 17.895549 47.418750 15752 2 0.000000 -1 2.500000 28.700000 17.895549 47.418750 15753 2 0.000000 1 2.500000 30.996000 19.221145 50.931250 @@ -15771,7 +15771,7 @@ Atoms 15755 2 0.000000 1 2.500000 33.292000 23.197934 50.931250 15756 2 0.000000 -1 2.500000 33.292000 23.197934 50.931250 15757 2 0.000000 1 2.500000 26.404000 21.872338 54.443750 -15758 2 0.000000 -1.000000 2.500000 26.404000 21.872338 54.443750 +15758 2 0.000000 -1 2.500000 26.404000 21.872338 54.443750 15759 2 0.000000 1 2.500000 28.700000 17.895549 54.443750 15760 2 0.000000 -1 2.500000 28.700000 17.895549 54.443750 15761 2 0.000000 1 2.500000 30.996000 19.221145 57.956250 @@ -15779,7 +15779,7 @@ Atoms 15763 2 0.000000 1 2.500000 33.292000 23.197934 57.956250 15764 2 0.000000 -1 2.500000 33.292000 23.197934 57.956250 15765 2 0.000000 1 2.500000 26.404000 21.872338 61.468750 -15766 2 0.000000 -1.000000 2.500000 26.404000 21.872338 61.468750 +15766 2 0.000000 -1 2.500000 26.404000 21.872338 61.468750 15767 2 0.000000 1 2.500000 28.700000 17.895549 61.468750 15768 2 0.000000 -1 2.500000 28.700000 17.895549 61.468750 15769 2 0.000000 1 2.500000 30.996000 27.174722 1.756250 @@ -15787,7 +15787,7 @@ Atoms 15771 2 0.000000 1 2.500000 33.292000 31.151511 1.756250 15772 2 0.000000 -1 2.500000 33.292000 31.151511 1.756250 15773 2 0.000000 1 2.500000 26.404000 29.825915 5.268750 -15774 2 0.000000 -1.000000 2.500000 26.404000 29.825915 5.268750 +15774 2 0.000000 -1 2.500000 26.404000 29.825915 5.268750 15775 2 0.000000 1 2.500000 28.700000 25.849126 5.268750 15776 2 0.000000 -1 2.500000 28.700000 25.849126 5.268750 15777 2 0.000000 1 2.500000 30.996000 27.174722 8.781250 @@ -15795,7 +15795,7 @@ Atoms 15779 2 0.000000 1 2.500000 33.292000 31.151511 8.781250 15780 2 0.000000 -1 2.500000 33.292000 31.151511 8.781250 15781 2 0.000000 1 2.500000 26.404000 29.825915 12.293750 -15782 2 0.000000 -1.000000 2.500000 26.404000 29.825915 12.293750 +15782 2 0.000000 -1 2.500000 26.404000 29.825915 12.293750 15783 2 0.000000 1 2.500000 28.700000 25.849126 12.293750 15784 2 0.000000 -1 2.500000 28.700000 25.849126 12.293750 15785 2 0.000000 1 2.500000 30.996000 27.174722 15.806250 @@ -15803,7 +15803,7 @@ Atoms 15787 2 0.000000 1 2.500000 33.292000 31.151511 15.806250 15788 2 0.000000 -1 2.500000 33.292000 31.151511 15.806250 15789 2 0.000000 1 2.500000 26.404000 29.825915 19.318750 -15790 2 0.000000 -1.000000 2.500000 26.404000 29.825915 19.318750 +15790 2 0.000000 -1 2.500000 26.404000 29.825915 19.318750 15791 2 0.000000 1 2.500000 28.700000 25.849126 19.318750 15792 2 0.000000 -1 2.500000 28.700000 25.849126 19.318750 15793 2 0.000000 1 2.500000 30.996000 27.174722 22.831250 @@ -15811,7 +15811,7 @@ Atoms 15795 2 0.000000 1 2.500000 33.292000 31.151511 22.831250 15796 2 0.000000 -1 2.500000 33.292000 31.151511 22.831250 15797 2 0.000000 1 2.500000 26.404000 29.825915 26.343750 -15798 2 0.000000 -1.000000 2.500000 26.404000 29.825915 26.343750 +15798 2 0.000000 -1 2.500000 26.404000 29.825915 26.343750 15799 2 0.000000 1 2.500000 28.700000 25.849126 26.343750 15800 2 0.000000 -1 2.500000 28.700000 25.849126 26.343750 15801 2 0.000000 1 2.500000 30.996000 27.174722 29.856250 @@ -15819,7 +15819,7 @@ Atoms 15803 2 0.000000 1 2.500000 33.292000 31.151511 29.856250 15804 2 0.000000 -1 2.500000 33.292000 31.151511 29.856250 15805 2 0.000000 1 2.500000 26.404000 29.825915 33.368750 -15806 2 0.000000 -1.000000 2.500000 26.404000 29.825915 33.368750 +15806 2 0.000000 -1 2.500000 26.404000 29.825915 33.368750 15807 2 0.000000 1 2.500000 28.700000 25.849126 33.368750 15808 2 0.000000 -1 2.500000 28.700000 25.849126 33.368750 15809 2 0.000000 1 2.500000 30.996000 27.174722 36.881250 @@ -15827,7 +15827,7 @@ Atoms 15811 2 0.000000 1 2.500000 33.292000 31.151511 36.881250 15812 2 0.000000 -1 2.500000 33.292000 31.151511 36.881250 15813 2 0.000000 1 2.500000 26.404000 29.825915 40.393750 -15814 2 0.000000 -1.000000 2.500000 26.404000 29.825915 40.393750 +15814 2 0.000000 -1 2.500000 26.404000 29.825915 40.393750 15815 2 0.000000 1 2.500000 28.700000 25.849126 40.393750 15816 2 0.000000 -1 2.500000 28.700000 25.849126 40.393750 15817 2 0.000000 1 2.500000 30.996000 27.174722 43.906250 @@ -15835,7 +15835,7 @@ Atoms 15819 2 0.000000 1 2.500000 33.292000 31.151511 43.906250 15820 2 0.000000 -1 2.500000 33.292000 31.151511 43.906250 15821 2 0.000000 1 2.500000 26.404000 29.825915 47.418750 -15822 2 0.000000 -1.000000 2.500000 26.404000 29.825915 47.418750 +15822 2 0.000000 -1 2.500000 26.404000 29.825915 47.418750 15823 2 0.000000 1 2.500000 28.700000 25.849126 47.418750 15824 2 0.000000 -1 2.500000 28.700000 25.849126 47.418750 15825 2 0.000000 1 2.500000 30.996000 27.174722 50.931250 @@ -15843,7 +15843,7 @@ Atoms 15827 2 0.000000 1 2.500000 33.292000 31.151511 50.931250 15828 2 0.000000 -1 2.500000 33.292000 31.151511 50.931250 15829 2 0.000000 1 2.500000 26.404000 29.825915 54.443750 -15830 2 0.000000 -1.000000 2.500000 26.404000 29.825915 54.443750 +15830 2 0.000000 -1 2.500000 26.404000 29.825915 54.443750 15831 2 0.000000 1 2.500000 28.700000 25.849126 54.443750 15832 2 0.000000 -1 2.500000 28.700000 25.849126 54.443750 15833 2 0.000000 1 2.500000 30.996000 27.174722 57.956250 @@ -15851,7 +15851,7 @@ Atoms 15835 2 0.000000 1 2.500000 33.292000 31.151511 57.956250 15836 2 0.000000 -1 2.500000 33.292000 31.151511 57.956250 15837 2 0.000000 1 2.500000 26.404000 29.825915 61.468750 -15838 2 0.000000 -1.000000 2.500000 26.404000 29.825915 61.468750 +15838 2 0.000000 -1 2.500000 26.404000 29.825915 61.468750 15839 2 0.000000 1 2.500000 28.700000 25.849126 61.468750 15840 2 0.000000 -1 2.500000 28.700000 25.849126 61.468750 15841 2 0.000000 1 2.500000 30.996000 35.128300 1.756250 @@ -15859,7 +15859,7 @@ Atoms 15843 2 0.000000 1 2.500000 33.292000 39.105088 1.756250 15844 2 0.000000 -1 2.500000 33.292000 39.105088 1.756250 15845 2 0.000000 1 2.500000 26.404000 37.779492 5.268750 -15846 2 0.000000 -1.000000 2.500000 26.404000 37.779492 5.268750 +15846 2 0.000000 -1 2.500000 26.404000 37.779492 5.268750 15847 2 0.000000 1 2.500000 28.700000 33.802704 5.268750 15848 2 0.000000 -1 2.500000 28.700000 33.802704 5.268750 15849 2 0.000000 1 2.500000 30.996000 35.128300 8.781250 @@ -15867,7 +15867,7 @@ Atoms 15851 2 0.000000 1 2.500000 33.292000 39.105088 8.781250 15852 2 0.000000 -1 2.500000 33.292000 39.105088 8.781250 15853 2 0.000000 1 2.500000 26.404000 37.779492 12.293750 -15854 2 0.000000 -1.000000 2.500000 26.404000 37.779492 12.293750 +15854 2 0.000000 -1 2.500000 26.404000 37.779492 12.293750 15855 2 0.000000 1 2.500000 28.700000 33.802704 12.293750 15856 2 0.000000 -1 2.500000 28.700000 33.802704 12.293750 15857 2 0.000000 1 2.500000 30.996000 35.128300 15.806250 @@ -15875,7 +15875,7 @@ Atoms 15859 2 0.000000 1 2.500000 33.292000 39.105088 15.806250 15860 2 0.000000 -1 2.500000 33.292000 39.105088 15.806250 15861 2 0.000000 1 2.500000 26.404000 37.779492 19.318750 -15862 2 0.000000 -1.000000 2.500000 26.404000 37.779492 19.318750 +15862 2 0.000000 -1 2.500000 26.404000 37.779492 19.318750 15863 2 0.000000 1 2.500000 28.700000 33.802704 19.318750 15864 2 0.000000 -1 2.500000 28.700000 33.802704 19.318750 15865 2 0.000000 1 2.500000 30.996000 35.128300 22.831250 @@ -15883,7 +15883,7 @@ Atoms 15867 2 0.000000 1 2.500000 33.292000 39.105088 22.831250 15868 2 0.000000 -1 2.500000 33.292000 39.105088 22.831250 15869 2 0.000000 1 2.500000 26.404000 37.779492 26.343750 -15870 2 0.000000 -1.000000 2.500000 26.404000 37.779492 26.343750 +15870 2 0.000000 -1 2.500000 26.404000 37.779492 26.343750 15871 2 0.000000 1 2.500000 28.700000 33.802704 26.343750 15872 2 0.000000 -1 2.500000 28.700000 33.802704 26.343750 15873 2 0.000000 1 2.500000 30.996000 35.128300 29.856250 @@ -15891,7 +15891,7 @@ Atoms 15875 2 0.000000 1 2.500000 33.292000 39.105088 29.856250 15876 2 0.000000 -1 2.500000 33.292000 39.105088 29.856250 15877 2 0.000000 1 2.500000 26.404000 37.779492 33.368750 -15878 2 0.000000 -1.000000 2.500000 26.404000 37.779492 33.368750 +15878 2 0.000000 -1 2.500000 26.404000 37.779492 33.368750 15879 2 0.000000 1 2.500000 28.700000 33.802704 33.368750 15880 2 0.000000 -1 2.500000 28.700000 33.802704 33.368750 15881 2 0.000000 1 2.500000 30.996000 35.128300 36.881250 @@ -15899,7 +15899,7 @@ Atoms 15883 2 0.000000 1 2.500000 33.292000 39.105088 36.881250 15884 2 0.000000 -1 2.500000 33.292000 39.105088 36.881250 15885 2 0.000000 1 2.500000 26.404000 37.779492 40.393750 -15886 2 0.000000 -1.000000 2.500000 26.404000 37.779492 40.393750 +15886 2 0.000000 -1 2.500000 26.404000 37.779492 40.393750 15887 2 0.000000 1 2.500000 28.700000 33.802704 40.393750 15888 2 0.000000 -1 2.500000 28.700000 33.802704 40.393750 15889 2 0.000000 1 2.500000 30.996000 35.128300 43.906250 @@ -15907,7 +15907,7 @@ Atoms 15891 2 0.000000 1 2.500000 33.292000 39.105088 43.906250 15892 2 0.000000 -1 2.500000 33.292000 39.105088 43.906250 15893 2 0.000000 1 2.500000 26.404000 37.779492 47.418750 -15894 2 0.000000 -1.000000 2.500000 26.404000 37.779492 47.418750 +15894 2 0.000000 -1 2.500000 26.404000 37.779492 47.418750 15895 2 0.000000 1 2.500000 28.700000 33.802704 47.418750 15896 2 0.000000 -1 2.500000 28.700000 33.802704 47.418750 15897 2 0.000000 1 2.500000 30.996000 35.128300 50.931250 @@ -15915,7 +15915,7 @@ Atoms 15899 2 0.000000 1 2.500000 33.292000 39.105088 50.931250 15900 2 0.000000 -1 2.500000 33.292000 39.105088 50.931250 15901 2 0.000000 1 2.500000 26.404000 37.779492 54.443750 -15902 2 0.000000 -1.000000 2.500000 26.404000 37.779492 54.443750 +15902 2 0.000000 -1 2.500000 26.404000 37.779492 54.443750 15903 2 0.000000 1 2.500000 28.700000 33.802704 54.443750 15904 2 0.000000 -1 2.500000 28.700000 33.802704 54.443750 15905 2 0.000000 1 2.500000 30.996000 35.128300 57.956250 @@ -15923,7 +15923,7 @@ Atoms 15907 2 0.000000 1 2.500000 33.292000 39.105088 57.956250 15908 2 0.000000 -1 2.500000 33.292000 39.105088 57.956250 15909 2 0.000000 1 2.500000 26.404000 37.779492 61.468750 -15910 2 0.000000 -1.000000 2.500000 26.404000 37.779492 61.468750 +15910 2 0.000000 -1 2.500000 26.404000 37.779492 61.468750 15911 2 0.000000 1 2.500000 28.700000 33.802704 61.468750 15912 2 0.000000 -1 2.500000 28.700000 33.802704 61.468750 15913 2 0.000000 1 2.500000 30.996000 43.081877 1.756250 @@ -15931,7 +15931,7 @@ Atoms 15915 2 0.000000 1 2.500000 33.292000 47.058666 1.756250 15916 2 0.000000 -1 2.500000 33.292000 47.058666 1.756250 15917 2 0.000000 1 2.500000 26.404000 45.733070 5.268750 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19.318750 -15934 2 0.000000 -1.000000 2.500000 26.404000 45.733070 19.318750 +15934 2 0.000000 -1 2.500000 26.404000 45.733070 19.318750 15935 2 0.000000 1 2.500000 28.700000 41.756281 19.318750 15936 2 0.000000 -1 2.500000 28.700000 41.756281 19.318750 15937 2 0.000000 1 2.500000 30.996000 43.081877 22.831250 @@ -15955,7 +15955,7 @@ Atoms 15939 2 0.000000 1 2.500000 33.292000 47.058666 22.831250 15940 2 0.000000 -1 2.500000 33.292000 47.058666 22.831250 15941 2 0.000000 1 2.500000 26.404000 45.733070 26.343750 -15942 2 0.000000 -1.000000 2.500000 26.404000 45.733070 26.343750 +15942 2 0.000000 -1 2.500000 26.404000 45.733070 26.343750 15943 2 0.000000 1 2.500000 28.700000 41.756281 26.343750 15944 2 0.000000 -1 2.500000 28.700000 41.756281 26.343750 15945 2 0.000000 1 2.500000 30.996000 43.081877 29.856250 @@ -15963,7 +15963,7 @@ Atoms 15947 2 0.000000 1 2.500000 33.292000 47.058666 29.856250 15948 2 0.000000 -1 2.500000 33.292000 47.058666 29.856250 15949 2 0.000000 1 2.500000 26.404000 45.733070 33.368750 -15950 2 0.000000 -1.000000 2.500000 26.404000 45.733070 33.368750 +15950 2 0.000000 -1 2.500000 26.404000 45.733070 33.368750 15951 2 0.000000 1 2.500000 28.700000 41.756281 33.368750 15952 2 0.000000 -1 2.500000 28.700000 41.756281 33.368750 15953 2 0.000000 1 2.500000 30.996000 43.081877 36.881250 @@ -15971,7 +15971,7 @@ Atoms 15955 2 0.000000 1 2.500000 33.292000 47.058666 36.881250 15956 2 0.000000 -1 2.500000 33.292000 47.058666 36.881250 15957 2 0.000000 1 2.500000 26.404000 45.733070 40.393750 -15958 2 0.000000 -1.000000 2.500000 26.404000 45.733070 40.393750 +15958 2 0.000000 -1 2.500000 26.404000 45.733070 40.393750 15959 2 0.000000 1 2.500000 28.700000 41.756281 40.393750 15960 2 0.000000 -1 2.500000 28.700000 41.756281 40.393750 15961 2 0.000000 1 2.500000 30.996000 43.081877 43.906250 @@ -15979,7 +15979,7 @@ Atoms 15963 2 0.000000 1 2.500000 33.292000 47.058666 43.906250 15964 2 0.000000 -1 2.500000 33.292000 47.058666 43.906250 15965 2 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57.956250 15981 2 0.000000 1 2.500000 26.404000 45.733070 61.468750 -15982 2 0.000000 -1.000000 2.500000 26.404000 45.733070 61.468750 +15982 2 0.000000 -1 2.500000 26.404000 45.733070 61.468750 15983 2 0.000000 1 2.500000 28.700000 41.756281 61.468750 15984 2 0.000000 -1 2.500000 28.700000 41.756281 61.468750 15985 2 0.000000 1 2.500000 30.996000 51.035454 1.756250 @@ -16003,7 +16003,7 @@ Atoms 15987 2 0.000000 1 2.500000 33.292000 55.012243 1.756250 15988 2 0.000000 -1 2.500000 33.292000 55.012243 1.756250 15989 2 0.000000 1 2.500000 26.404000 53.686647 5.268750 -15990 2 0.000000 -1.000000 2.500000 26.404000 53.686647 5.268750 +15990 2 0.000000 -1 2.500000 26.404000 53.686647 5.268750 15991 2 0.000000 1 2.500000 28.700000 49.709858 5.268750 15992 2 0.000000 -1 2.500000 28.700000 49.709858 5.268750 15993 2 0.000000 1 2.500000 30.996000 51.035454 8.781250 @@ -16011,7 +16011,7 @@ Atoms 15995 2 0.000000 1 2.500000 33.292000 55.012243 8.781250 15996 2 0.000000 -1 2.500000 33.292000 55.012243 8.781250 15997 2 0.000000 1 2.500000 26.404000 53.686647 12.293750 -15998 2 0.000000 -1.000000 2.500000 26.404000 53.686647 12.293750 +15998 2 0.000000 -1 2.500000 26.404000 53.686647 12.293750 15999 2 0.000000 1 2.500000 28.700000 49.709858 12.293750 16000 2 0.000000 -1 2.500000 28.700000 49.709858 12.293750 16001 2 0.000000 1 2.500000 30.996000 51.035454 15.806250 @@ -16019,7 +16019,7 @@ Atoms 16003 2 0.000000 1 2.500000 33.292000 55.012243 15.806250 16004 2 0.000000 -1 2.500000 33.292000 55.012243 15.806250 16005 2 0.000000 1 2.500000 26.404000 53.686647 19.318750 -16006 2 0.000000 -1.000000 2.500000 26.404000 53.686647 19.318750 +16006 2 0.000000 -1 2.500000 26.404000 53.686647 19.318750 16007 2 0.000000 1 2.500000 28.700000 49.709858 19.318750 16008 2 0.000000 -1 2.500000 28.700000 49.709858 19.318750 16009 2 0.000000 1 2.500000 30.996000 51.035454 22.831250 @@ -16027,7 +16027,7 @@ Atoms 16011 2 0.000000 1 2.500000 33.292000 55.012243 22.831250 16012 2 0.000000 -1 2.500000 33.292000 55.012243 22.831250 16013 2 0.000000 1 2.500000 26.404000 53.686647 26.343750 -16014 2 0.000000 -1.000000 2.500000 26.404000 53.686647 26.343750 +16014 2 0.000000 -1 2.500000 26.404000 53.686647 26.343750 16015 2 0.000000 1 2.500000 28.700000 49.709858 26.343750 16016 2 0.000000 -1 2.500000 28.700000 49.709858 26.343750 16017 2 0.000000 1 2.500000 30.996000 51.035454 29.856250 @@ -16035,7 +16035,7 @@ Atoms 16019 2 0.000000 1 2.500000 33.292000 55.012243 29.856250 16020 2 0.000000 -1 2.500000 33.292000 55.012243 29.856250 16021 2 0.000000 1 2.500000 26.404000 53.686647 33.368750 -16022 2 0.000000 -1.000000 2.500000 26.404000 53.686647 33.368750 +16022 2 0.000000 -1 2.500000 26.404000 53.686647 33.368750 16023 2 0.000000 1 2.500000 28.700000 49.709858 33.368750 16024 2 0.000000 -1 2.500000 28.700000 49.709858 33.368750 16025 2 0.000000 1 2.500000 30.996000 51.035454 36.881250 @@ -16043,7 +16043,7 @@ Atoms 16027 2 0.000000 1 2.500000 33.292000 55.012243 36.881250 16028 2 0.000000 -1 2.500000 33.292000 55.012243 36.881250 16029 2 0.000000 1 2.500000 26.404000 53.686647 40.393750 -16030 2 0.000000 -1.000000 2.500000 26.404000 53.686647 40.393750 +16030 2 0.000000 -1 2.500000 26.404000 53.686647 40.393750 16031 2 0.000000 1 2.500000 28.700000 49.709858 40.393750 16032 2 0.000000 -1 2.500000 28.700000 49.709858 40.393750 16033 2 0.000000 1 2.500000 30.996000 51.035454 43.906250 @@ -16051,7 +16051,7 @@ Atoms 16035 2 0.000000 1 2.500000 33.292000 55.012243 43.906250 16036 2 0.000000 -1 2.500000 33.292000 55.012243 43.906250 16037 2 0.000000 1 2.500000 26.404000 53.686647 47.418750 -16038 2 0.000000 -1.000000 2.500000 26.404000 53.686647 47.418750 +16038 2 0.000000 -1 2.500000 26.404000 53.686647 47.418750 16039 2 0.000000 1 2.500000 28.700000 49.709858 47.418750 16040 2 0.000000 -1 2.500000 28.700000 49.709858 47.418750 16041 2 0.000000 1 2.500000 30.996000 51.035454 50.931250 @@ -16059,7 +16059,7 @@ Atoms 16043 2 0.000000 1 2.500000 33.292000 55.012243 50.931250 16044 2 0.000000 -1 2.500000 33.292000 55.012243 50.931250 16045 2 0.000000 1 2.500000 26.404000 53.686647 54.443750 -16046 2 0.000000 -1.000000 2.500000 26.404000 53.686647 54.443750 +16046 2 0.000000 -1 2.500000 26.404000 53.686647 54.443750 16047 2 0.000000 1 2.500000 28.700000 49.709858 54.443750 16048 2 0.000000 -1 2.500000 28.700000 49.709858 54.443750 16049 2 0.000000 1 2.500000 30.996000 51.035454 57.956250 @@ -16067,7 +16067,7 @@ Atoms 16051 2 0.000000 1 2.500000 33.292000 55.012243 57.956250 16052 2 0.000000 -1 2.500000 33.292000 55.012243 57.956250 16053 2 0.000000 1 2.500000 26.404000 53.686647 61.468750 -16054 2 0.000000 -1.000000 2.500000 26.404000 53.686647 61.468750 +16054 2 0.000000 -1 2.500000 26.404000 53.686647 61.468750 16055 2 0.000000 1 2.500000 28.700000 49.709858 61.468750 16056 2 0.000000 -1 2.500000 28.700000 49.709858 61.468750 16057 2 0.000000 1 2.500000 30.996000 58.989032 1.756250 @@ -16075,7 +16075,7 @@ Atoms 16059 2 0.000000 1 2.500000 33.292000 62.965820 1.756250 16060 2 0.000000 -1 2.500000 33.292000 62.965820 1.756250 16061 2 0.000000 1 2.500000 26.404000 61.640224 5.268750 -16062 2 0.000000 -1.000000 2.500000 26.404000 61.640224 5.268750 +16062 2 0.000000 -1 2.500000 26.404000 61.640224 5.268750 16063 2 0.000000 1 2.500000 28.700000 57.663435 5.268750 16064 2 0.000000 -1 2.500000 28.700000 57.663435 5.268750 16065 2 0.000000 1 2.500000 30.996000 58.989032 8.781250 @@ -16083,7 +16083,7 @@ Atoms 16067 2 0.000000 1 2.500000 33.292000 62.965820 8.781250 16068 2 0.000000 -1 2.500000 33.292000 62.965820 8.781250 16069 2 0.000000 1 2.500000 26.404000 61.640224 12.293750 -16070 2 0.000000 -1.000000 2.500000 26.404000 61.640224 12.293750 +16070 2 0.000000 -1 2.500000 26.404000 61.640224 12.293750 16071 2 0.000000 1 2.500000 28.700000 57.663435 12.293750 16072 2 0.000000 -1 2.500000 28.700000 57.663435 12.293750 16073 2 0.000000 1 2.500000 30.996000 58.989032 15.806250 @@ -16091,7 +16091,7 @@ Atoms 16075 2 0.000000 1 2.500000 33.292000 62.965820 15.806250 16076 2 0.000000 -1 2.500000 33.292000 62.965820 15.806250 16077 2 0.000000 1 2.500000 26.404000 61.640224 19.318750 -16078 2 0.000000 -1.000000 2.500000 26.404000 61.640224 19.318750 +16078 2 0.000000 -1 2.500000 26.404000 61.640224 19.318750 16079 2 0.000000 1 2.500000 28.700000 57.663435 19.318750 16080 2 0.000000 -1 2.500000 28.700000 57.663435 19.318750 16081 2 0.000000 1 2.500000 30.996000 58.989032 22.831250 @@ -16099,7 +16099,7 @@ Atoms 16083 2 0.000000 1 2.500000 33.292000 62.965820 22.831250 16084 2 0.000000 -1 2.500000 33.292000 62.965820 22.831250 16085 2 0.000000 1 2.500000 26.404000 61.640224 26.343750 -16086 2 0.000000 -1.000000 2.500000 26.404000 61.640224 26.343750 +16086 2 0.000000 -1 2.500000 26.404000 61.640224 26.343750 16087 2 0.000000 1 2.500000 28.700000 57.663435 26.343750 16088 2 0.000000 -1 2.500000 28.700000 57.663435 26.343750 16089 2 0.000000 1 2.500000 30.996000 58.989032 29.856250 @@ -16107,7 +16107,7 @@ Atoms 16091 2 0.000000 1 2.500000 33.292000 62.965820 29.856250 16092 2 0.000000 -1 2.500000 33.292000 62.965820 29.856250 16093 2 0.000000 1 2.500000 26.404000 61.640224 33.368750 -16094 2 0.000000 -1.000000 2.500000 26.404000 61.640224 33.368750 +16094 2 0.000000 -1 2.500000 26.404000 61.640224 33.368750 16095 2 0.000000 1 2.500000 28.700000 57.663435 33.368750 16096 2 0.000000 -1 2.500000 28.700000 57.663435 33.368750 16097 2 0.000000 1 2.500000 30.996000 58.989032 36.881250 @@ -16115,7 +16115,7 @@ Atoms 16099 2 0.000000 1 2.500000 33.292000 62.965820 36.881250 16100 2 0.000000 -1 2.500000 33.292000 62.965820 36.881250 16101 2 0.000000 1 2.500000 26.404000 61.640224 40.393750 -16102 2 0.000000 -1.000000 2.500000 26.404000 61.640224 40.393750 +16102 2 0.000000 -1 2.500000 26.404000 61.640224 40.393750 16103 2 0.000000 1 2.500000 28.700000 57.663435 40.393750 16104 2 0.000000 -1 2.500000 28.700000 57.663435 40.393750 16105 2 0.000000 1 2.500000 30.996000 58.989032 43.906250 @@ -16123,7 +16123,7 @@ Atoms 16107 2 0.000000 1 2.500000 33.292000 62.965820 43.906250 16108 2 0.000000 -1 2.500000 33.292000 62.965820 43.906250 16109 2 0.000000 1 2.500000 26.404000 61.640224 47.418750 -16110 2 0.000000 -1.000000 2.500000 26.404000 61.640224 47.418750 +16110 2 0.000000 -1 2.500000 26.404000 61.640224 47.418750 16111 2 0.000000 1 2.500000 28.700000 57.663435 47.418750 16112 2 0.000000 -1 2.500000 28.700000 57.663435 47.418750 16113 2 0.000000 1 2.500000 30.996000 58.989032 50.931250 @@ -16131,7 +16131,7 @@ Atoms 16115 2 0.000000 1 2.500000 33.292000 62.965820 50.931250 16116 2 0.000000 -1 2.500000 33.292000 62.965820 50.931250 16117 2 0.000000 1 2.500000 26.404000 61.640224 54.443750 -16118 2 0.000000 -1.000000 2.500000 26.404000 61.640224 54.443750 +16118 2 0.000000 -1 2.500000 26.404000 61.640224 54.443750 16119 2 0.000000 1 2.500000 28.700000 57.663435 54.443750 16120 2 0.000000 -1 2.500000 28.700000 57.663435 54.443750 16121 2 0.000000 1 2.500000 30.996000 58.989032 57.956250 @@ -16139,7 +16139,7 @@ Atoms 16123 2 0.000000 1 2.500000 33.292000 62.965820 57.956250 16124 2 0.000000 -1 2.500000 33.292000 62.965820 57.956250 16125 2 0.000000 1 2.500000 26.404000 61.640224 61.468750 -16126 2 0.000000 -1.000000 2.500000 26.404000 61.640224 61.468750 +16126 2 0.000000 -1 2.500000 26.404000 61.640224 61.468750 16127 2 0.000000 1 2.500000 28.700000 57.663435 61.468750 16128 2 0.000000 -1 2.500000 28.700000 57.663435 61.468750 16129 2 0.000000 1 2.500000 35.588000 3.313991 1.756250 @@ -16147,7 +16147,7 @@ Atoms 16131 2 0.000000 1 2.500000 37.884000 7.290779 1.756250 16132 2 0.000000 -1 2.500000 37.884000 7.290779 1.756250 16133 2 0.000000 1 2.500000 30.996000 5.965183 5.268750 -16134 2 0.000000 -1.000000 2.500000 30.996000 5.965183 5.268750 +16134 2 0.000000 -1 2.500000 30.996000 5.965183 5.268750 16135 2 0.000000 1 2.500000 33.292000 1.988394 5.268750 16136 2 0.000000 -1 2.500000 33.292000 1.988394 5.268750 16137 2 0.000000 1 2.500000 35.588000 3.313991 8.781250 @@ -16155,7 +16155,7 @@ Atoms 16139 2 0.000000 1 2.500000 37.884000 7.290779 8.781250 16140 2 0.000000 -1 2.500000 37.884000 7.290779 8.781250 16141 2 0.000000 1 2.500000 30.996000 5.965183 12.293750 -16142 2 0.000000 -1.000000 2.500000 30.996000 5.965183 12.293750 +16142 2 0.000000 -1 2.500000 30.996000 5.965183 12.293750 16143 2 0.000000 1 2.500000 33.292000 1.988394 12.293750 16144 2 0.000000 -1 2.500000 33.292000 1.988394 12.293750 16145 2 0.000000 1 2.500000 35.588000 3.313991 15.806250 @@ -16163,7 +16163,7 @@ Atoms 16147 2 0.000000 1 2.500000 37.884000 7.290779 15.806250 16148 2 0.000000 -1 2.500000 37.884000 7.290779 15.806250 16149 2 0.000000 1 2.500000 30.996000 5.965183 19.318750 -16150 2 0.000000 -1.000000 2.500000 30.996000 5.965183 19.318750 +16150 2 0.000000 -1 2.500000 30.996000 5.965183 19.318750 16151 2 0.000000 1 2.500000 33.292000 1.988394 19.318750 16152 2 0.000000 -1 2.500000 33.292000 1.988394 19.318750 16153 2 0.000000 1 2.500000 35.588000 3.313991 22.831250 @@ -16171,7 +16171,7 @@ Atoms 16155 2 0.000000 1 2.500000 37.884000 7.290779 22.831250 16156 2 0.000000 -1 2.500000 37.884000 7.290779 22.831250 16157 2 0.000000 1 2.500000 30.996000 5.965183 26.343750 -16158 2 0.000000 -1.000000 2.500000 30.996000 5.965183 26.343750 +16158 2 0.000000 -1 2.500000 30.996000 5.965183 26.343750 16159 2 0.000000 1 2.500000 33.292000 1.988394 26.343750 16160 2 0.000000 -1 2.500000 33.292000 1.988394 26.343750 16161 2 0.000000 1 2.500000 35.588000 3.313991 29.856250 @@ -16179,7 +16179,7 @@ Atoms 16163 2 0.000000 1 2.500000 37.884000 7.290779 29.856250 16164 2 0.000000 -1 2.500000 37.884000 7.290779 29.856250 16165 2 0.000000 1 2.500000 30.996000 5.965183 33.368750 -16166 2 0.000000 -1.000000 2.500000 30.996000 5.965183 33.368750 +16166 2 0.000000 -1 2.500000 30.996000 5.965183 33.368750 16167 2 0.000000 1 2.500000 33.292000 1.988394 33.368750 16168 2 0.000000 -1 2.500000 33.292000 1.988394 33.368750 16169 2 0.000000 1 2.500000 35.588000 3.313991 36.881250 @@ -16187,7 +16187,7 @@ Atoms 16171 2 0.000000 1 2.500000 37.884000 7.290779 36.881250 16172 2 0.000000 -1 2.500000 37.884000 7.290779 36.881250 16173 2 0.000000 1 2.500000 30.996000 5.965183 40.393750 -16174 2 0.000000 -1.000000 2.500000 30.996000 5.965183 40.393750 +16174 2 0.000000 -1 2.500000 30.996000 5.965183 40.393750 16175 2 0.000000 1 2.500000 33.292000 1.988394 40.393750 16176 2 0.000000 -1 2.500000 33.292000 1.988394 40.393750 16177 2 0.000000 1 2.500000 35.588000 3.313991 43.906250 @@ -16195,7 +16195,7 @@ Atoms 16179 2 0.000000 1 2.500000 37.884000 7.290779 43.906250 16180 2 0.000000 -1 2.500000 37.884000 7.290779 43.906250 16181 2 0.000000 1 2.500000 30.996000 5.965183 47.418750 -16182 2 0.000000 -1.000000 2.500000 30.996000 5.965183 47.418750 +16182 2 0.000000 -1 2.500000 30.996000 5.965183 47.418750 16183 2 0.000000 1 2.500000 33.292000 1.988394 47.418750 16184 2 0.000000 -1 2.500000 33.292000 1.988394 47.418750 16185 2 0.000000 1 2.500000 35.588000 3.313991 50.931250 @@ -16203,7 +16203,7 @@ Atoms 16187 2 0.000000 1 2.500000 37.884000 7.290779 50.931250 16188 2 0.000000 -1 2.500000 37.884000 7.290779 50.931250 16189 2 0.000000 1 2.500000 30.996000 5.965183 54.443750 -16190 2 0.000000 -1.000000 2.500000 30.996000 5.965183 54.443750 +16190 2 0.000000 -1 2.500000 30.996000 5.965183 54.443750 16191 2 0.000000 1 2.500000 33.292000 1.988394 54.443750 16192 2 0.000000 -1 2.500000 33.292000 1.988394 54.443750 16193 2 0.000000 1 2.500000 35.588000 3.313991 57.956250 @@ -16211,7 +16211,7 @@ Atoms 16195 2 0.000000 1 2.500000 37.884000 7.290779 57.956250 16196 2 0.000000 -1 2.500000 37.884000 7.290779 57.956250 16197 2 0.000000 1 2.500000 30.996000 5.965183 61.468750 -16198 2 0.000000 -1.000000 2.500000 30.996000 5.965183 61.468750 +16198 2 0.000000 -1 2.500000 30.996000 5.965183 61.468750 16199 2 0.000000 1 2.500000 33.292000 1.988394 61.468750 16200 2 0.000000 -1 2.500000 33.292000 1.988394 61.468750 16201 2 0.000000 1 2.500000 35.588000 11.267568 1.756250 @@ -16219,7 +16219,7 @@ Atoms 16203 2 0.000000 1 2.500000 37.884000 15.244357 1.756250 16204 2 0.000000 -1 2.500000 37.884000 15.244357 1.756250 16205 2 0.000000 1 2.500000 30.996000 13.918760 5.268750 -16206 2 0.000000 -1.000000 2.500000 30.996000 13.918760 5.268750 +16206 2 0.000000 -1 2.500000 30.996000 13.918760 5.268750 16207 2 0.000000 1 2.500000 33.292000 9.941972 5.268750 16208 2 0.000000 -1 2.500000 33.292000 9.941972 5.268750 16209 2 0.000000 1 2.500000 35.588000 11.267568 8.781250 @@ -16227,7 +16227,7 @@ Atoms 16211 2 0.000000 1 2.500000 37.884000 15.244357 8.781250 16212 2 0.000000 -1 2.500000 37.884000 15.244357 8.781250 16213 2 0.000000 1 2.500000 30.996000 13.918760 12.293750 -16214 2 0.000000 -1.000000 2.500000 30.996000 13.918760 12.293750 +16214 2 0.000000 -1 2.500000 30.996000 13.918760 12.293750 16215 2 0.000000 1 2.500000 33.292000 9.941972 12.293750 16216 2 0.000000 -1 2.500000 33.292000 9.941972 12.293750 16217 2 0.000000 1 2.500000 35.588000 11.267568 15.806250 @@ -16235,7 +16235,7 @@ Atoms 16219 2 0.000000 1 2.500000 37.884000 15.244357 15.806250 16220 2 0.000000 -1 2.500000 37.884000 15.244357 15.806250 16221 2 0.000000 1 2.500000 30.996000 13.918760 19.318750 -16222 2 0.000000 -1.000000 2.500000 30.996000 13.918760 19.318750 +16222 2 0.000000 -1 2.500000 30.996000 13.918760 19.318750 16223 2 0.000000 1 2.500000 33.292000 9.941972 19.318750 16224 2 0.000000 -1 2.500000 33.292000 9.941972 19.318750 16225 2 0.000000 1 2.500000 35.588000 11.267568 22.831250 @@ -16243,7 +16243,7 @@ Atoms 16227 2 0.000000 1 2.500000 37.884000 15.244357 22.831250 16228 2 0.000000 -1 2.500000 37.884000 15.244357 22.831250 16229 2 0.000000 1 2.500000 30.996000 13.918760 26.343750 -16230 2 0.000000 -1.000000 2.500000 30.996000 13.918760 26.343750 +16230 2 0.000000 -1 2.500000 30.996000 13.918760 26.343750 16231 2 0.000000 1 2.500000 33.292000 9.941972 26.343750 16232 2 0.000000 -1 2.500000 33.292000 9.941972 26.343750 16233 2 0.000000 1 2.500000 35.588000 11.267568 29.856250 @@ -16251,7 +16251,7 @@ Atoms 16235 2 0.000000 1 2.500000 37.884000 15.244357 29.856250 16236 2 0.000000 -1 2.500000 37.884000 15.244357 29.856250 16237 2 0.000000 1 2.500000 30.996000 13.918760 33.368750 -16238 2 0.000000 -1.000000 2.500000 30.996000 13.918760 33.368750 +16238 2 0.000000 -1 2.500000 30.996000 13.918760 33.368750 16239 2 0.000000 1 2.500000 33.292000 9.941972 33.368750 16240 2 0.000000 -1 2.500000 33.292000 9.941972 33.368750 16241 2 0.000000 1 2.500000 35.588000 11.267568 36.881250 @@ -16259,7 +16259,7 @@ Atoms 16243 2 0.000000 1 2.500000 37.884000 15.244357 36.881250 16244 2 0.000000 -1 2.500000 37.884000 15.244357 36.881250 16245 2 0.000000 1 2.500000 30.996000 13.918760 40.393750 -16246 2 0.000000 -1.000000 2.500000 30.996000 13.918760 40.393750 +16246 2 0.000000 -1 2.500000 30.996000 13.918760 40.393750 16247 2 0.000000 1 2.500000 33.292000 9.941972 40.393750 16248 2 0.000000 -1 2.500000 33.292000 9.941972 40.393750 16249 2 0.000000 1 2.500000 35.588000 11.267568 43.906250 @@ -16267,7 +16267,7 @@ Atoms 16251 2 0.000000 1 2.500000 37.884000 15.244357 43.906250 16252 2 0.000000 -1 2.500000 37.884000 15.244357 43.906250 16253 2 0.000000 1 2.500000 30.996000 13.918760 47.418750 -16254 2 0.000000 -1.000000 2.500000 30.996000 13.918760 47.418750 +16254 2 0.000000 -1 2.500000 30.996000 13.918760 47.418750 16255 2 0.000000 1 2.500000 33.292000 9.941972 47.418750 16256 2 0.000000 -1 2.500000 33.292000 9.941972 47.418750 16257 2 0.000000 1 2.500000 35.588000 11.267568 50.931250 @@ -16275,7 +16275,7 @@ Atoms 16259 2 0.000000 1 2.500000 37.884000 15.244357 50.931250 16260 2 0.000000 -1 2.500000 37.884000 15.244357 50.931250 16261 2 0.000000 1 2.500000 30.996000 13.918760 54.443750 -16262 2 0.000000 -1.000000 2.500000 30.996000 13.918760 54.443750 +16262 2 0.000000 -1 2.500000 30.996000 13.918760 54.443750 16263 2 0.000000 1 2.500000 33.292000 9.941972 54.443750 16264 2 0.000000 -1 2.500000 33.292000 9.941972 54.443750 16265 2 0.000000 1 2.500000 35.588000 11.267568 57.956250 @@ -16283,7 +16283,7 @@ Atoms 16267 2 0.000000 1 2.500000 37.884000 15.244357 57.956250 16268 2 0.000000 -1 2.500000 37.884000 15.244357 57.956250 16269 2 0.000000 1 2.500000 30.996000 13.918760 61.468750 -16270 2 0.000000 -1.000000 2.500000 30.996000 13.918760 61.468750 +16270 2 0.000000 -1 2.500000 30.996000 13.918760 61.468750 16271 2 0.000000 1 2.500000 33.292000 9.941972 61.468750 16272 2 0.000000 -1 2.500000 33.292000 9.941972 61.468750 16273 2 0.000000 1 2.500000 35.588000 19.221145 1.756250 @@ -16291,7 +16291,7 @@ Atoms 16275 2 0.000000 1 2.500000 37.884000 23.197934 1.756250 16276 2 0.000000 -1 2.500000 37.884000 23.197934 1.756250 16277 2 0.000000 1 2.500000 30.996000 21.872338 5.268750 -16278 2 0.000000 -1.000000 2.500000 30.996000 21.872338 5.268750 +16278 2 0.000000 -1 2.500000 30.996000 21.872338 5.268750 16279 2 0.000000 1 2.500000 33.292000 17.895549 5.268750 16280 2 0.000000 -1 2.500000 33.292000 17.895549 5.268750 16281 2 0.000000 1 2.500000 35.588000 19.221145 8.781250 @@ -16299,7 +16299,7 @@ Atoms 16283 2 0.000000 1 2.500000 37.884000 23.197934 8.781250 16284 2 0.000000 -1 2.500000 37.884000 23.197934 8.781250 16285 2 0.000000 1 2.500000 30.996000 21.872338 12.293750 -16286 2 0.000000 -1.000000 2.500000 30.996000 21.872338 12.293750 +16286 2 0.000000 -1 2.500000 30.996000 21.872338 12.293750 16287 2 0.000000 1 2.500000 33.292000 17.895549 12.293750 16288 2 0.000000 -1 2.500000 33.292000 17.895549 12.293750 16289 2 0.000000 1 2.500000 35.588000 19.221145 15.806250 @@ -16307,7 +16307,7 @@ Atoms 16291 2 0.000000 1 2.500000 37.884000 23.197934 15.806250 16292 2 0.000000 -1 2.500000 37.884000 23.197934 15.806250 16293 2 0.000000 1 2.500000 30.996000 21.872338 19.318750 -16294 2 0.000000 -1.000000 2.500000 30.996000 21.872338 19.318750 +16294 2 0.000000 -1 2.500000 30.996000 21.872338 19.318750 16295 2 0.000000 1 2.500000 33.292000 17.895549 19.318750 16296 2 0.000000 -1 2.500000 33.292000 17.895549 19.318750 16297 2 0.000000 1 2.500000 35.588000 19.221145 22.831250 @@ -16315,7 +16315,7 @@ Atoms 16299 2 0.000000 1 2.500000 37.884000 23.197934 22.831250 16300 2 0.000000 -1 2.500000 37.884000 23.197934 22.831250 16301 2 0.000000 1 2.500000 30.996000 21.872338 26.343750 -16302 2 0.000000 -1.000000 2.500000 30.996000 21.872338 26.343750 +16302 2 0.000000 -1 2.500000 30.996000 21.872338 26.343750 16303 2 0.000000 1 2.500000 33.292000 17.895549 26.343750 16304 2 0.000000 -1 2.500000 33.292000 17.895549 26.343750 16305 2 0.000000 1 2.500000 35.588000 19.221145 29.856250 @@ -16323,7 +16323,7 @@ Atoms 16307 2 0.000000 1 2.500000 37.884000 23.197934 29.856250 16308 2 0.000000 -1 2.500000 37.884000 23.197934 29.856250 16309 2 0.000000 1 2.500000 30.996000 21.872338 33.368750 -16310 2 0.000000 -1.000000 2.500000 30.996000 21.872338 33.368750 +16310 2 0.000000 -1 2.500000 30.996000 21.872338 33.368750 16311 2 0.000000 1 2.500000 33.292000 17.895549 33.368750 16312 2 0.000000 -1 2.500000 33.292000 17.895549 33.368750 16313 2 0.000000 1 2.500000 35.588000 19.221145 36.881250 @@ -16331,7 +16331,7 @@ Atoms 16315 2 0.000000 1 2.500000 37.884000 23.197934 36.881250 16316 2 0.000000 -1 2.500000 37.884000 23.197934 36.881250 16317 2 0.000000 1 2.500000 30.996000 21.872338 40.393750 -16318 2 0.000000 -1.000000 2.500000 30.996000 21.872338 40.393750 +16318 2 0.000000 -1 2.500000 30.996000 21.872338 40.393750 16319 2 0.000000 1 2.500000 33.292000 17.895549 40.393750 16320 2 0.000000 -1 2.500000 33.292000 17.895549 40.393750 16321 2 0.000000 1 2.500000 35.588000 19.221145 43.906250 @@ -16339,7 +16339,7 @@ Atoms 16323 2 0.000000 1 2.500000 37.884000 23.197934 43.906250 16324 2 0.000000 -1 2.500000 37.884000 23.197934 43.906250 16325 2 0.000000 1 2.500000 30.996000 21.872338 47.418750 -16326 2 0.000000 -1.000000 2.500000 30.996000 21.872338 47.418750 +16326 2 0.000000 -1 2.500000 30.996000 21.872338 47.418750 16327 2 0.000000 1 2.500000 33.292000 17.895549 47.418750 16328 2 0.000000 -1 2.500000 33.292000 17.895549 47.418750 16329 2 0.000000 1 2.500000 35.588000 19.221145 50.931250 @@ -16347,7 +16347,7 @@ Atoms 16331 2 0.000000 1 2.500000 37.884000 23.197934 50.931250 16332 2 0.000000 -1 2.500000 37.884000 23.197934 50.931250 16333 2 0.000000 1 2.500000 30.996000 21.872338 54.443750 -16334 2 0.000000 -1.000000 2.500000 30.996000 21.872338 54.443750 +16334 2 0.000000 -1 2.500000 30.996000 21.872338 54.443750 16335 2 0.000000 1 2.500000 33.292000 17.895549 54.443750 16336 2 0.000000 -1 2.500000 33.292000 17.895549 54.443750 16337 2 0.000000 1 2.500000 35.588000 19.221145 57.956250 @@ -16355,7 +16355,7 @@ Atoms 16339 2 0.000000 1 2.500000 37.884000 23.197934 57.956250 16340 2 0.000000 -1 2.500000 37.884000 23.197934 57.956250 16341 2 0.000000 1 2.500000 30.996000 21.872338 61.468750 -16342 2 0.000000 -1.000000 2.500000 30.996000 21.872338 61.468750 +16342 2 0.000000 -1 2.500000 30.996000 21.872338 61.468750 16343 2 0.000000 1 2.500000 33.292000 17.895549 61.468750 16344 2 0.000000 -1 2.500000 33.292000 17.895549 61.468750 16345 2 0.000000 1 2.500000 35.588000 27.174722 1.756250 @@ -16363,7 +16363,7 @@ Atoms 16347 2 0.000000 1 2.500000 37.884000 31.151511 1.756250 16348 2 0.000000 -1 2.500000 37.884000 31.151511 1.756250 16349 2 0.000000 1 2.500000 30.996000 29.825915 5.268750 -16350 2 0.000000 -1.000000 2.500000 30.996000 29.825915 5.268750 +16350 2 0.000000 -1 2.500000 30.996000 29.825915 5.268750 16351 2 0.000000 1 2.500000 33.292000 25.849126 5.268750 16352 2 0.000000 -1 2.500000 33.292000 25.849126 5.268750 16353 2 0.000000 1 2.500000 35.588000 27.174722 8.781250 @@ -16371,7 +16371,7 @@ Atoms 16355 2 0.000000 1 2.500000 37.884000 31.151511 8.781250 16356 2 0.000000 -1 2.500000 37.884000 31.151511 8.781250 16357 2 0.000000 1 2.500000 30.996000 29.825915 12.293750 -16358 2 0.000000 -1.000000 2.500000 30.996000 29.825915 12.293750 +16358 2 0.000000 -1 2.500000 30.996000 29.825915 12.293750 16359 2 0.000000 1 2.500000 33.292000 25.849126 12.293750 16360 2 0.000000 -1 2.500000 33.292000 25.849126 12.293750 16361 2 0.000000 1 2.500000 35.588000 27.174722 15.806250 @@ -16379,7 +16379,7 @@ Atoms 16363 2 0.000000 1 2.500000 37.884000 31.151511 15.806250 16364 2 0.000000 -1 2.500000 37.884000 31.151511 15.806250 16365 2 0.000000 1 2.500000 30.996000 29.825915 19.318750 -16366 2 0.000000 -1.000000 2.500000 30.996000 29.825915 19.318750 +16366 2 0.000000 -1 2.500000 30.996000 29.825915 19.318750 16367 2 0.000000 1 2.500000 33.292000 25.849126 19.318750 16368 2 0.000000 -1 2.500000 33.292000 25.849126 19.318750 16369 2 0.000000 1 2.500000 35.588000 27.174722 22.831250 @@ -16387,7 +16387,7 @@ Atoms 16371 2 0.000000 1 2.500000 37.884000 31.151511 22.831250 16372 2 0.000000 -1 2.500000 37.884000 31.151511 22.831250 16373 2 0.000000 1 2.500000 30.996000 29.825915 26.343750 -16374 2 0.000000 -1.000000 2.500000 30.996000 29.825915 26.343750 +16374 2 0.000000 -1 2.500000 30.996000 29.825915 26.343750 16375 2 0.000000 1 2.500000 33.292000 25.849126 26.343750 16376 2 0.000000 -1 2.500000 33.292000 25.849126 26.343750 16377 2 0.000000 1 2.500000 35.588000 27.174722 29.856250 @@ -16395,7 +16395,7 @@ Atoms 16379 2 0.000000 1 2.500000 37.884000 31.151511 29.856250 16380 2 0.000000 -1 2.500000 37.884000 31.151511 29.856250 16381 2 0.000000 1 2.500000 30.996000 29.825915 33.368750 -16382 2 0.000000 -1.000000 2.500000 30.996000 29.825915 33.368750 +16382 2 0.000000 -1 2.500000 30.996000 29.825915 33.368750 16383 2 0.000000 1 2.500000 33.292000 25.849126 33.368750 16384 2 0.000000 -1 2.500000 33.292000 25.849126 33.368750 16385 2 0.000000 1 2.500000 35.588000 27.174722 36.881250 @@ -16403,7 +16403,7 @@ Atoms 16387 2 0.000000 1 2.500000 37.884000 31.151511 36.881250 16388 2 0.000000 -1 2.500000 37.884000 31.151511 36.881250 16389 2 0.000000 1 2.500000 30.996000 29.825915 40.393750 -16390 2 0.000000 -1.000000 2.500000 30.996000 29.825915 40.393750 +16390 2 0.000000 -1 2.500000 30.996000 29.825915 40.393750 16391 2 0.000000 1 2.500000 33.292000 25.849126 40.393750 16392 2 0.000000 -1 2.500000 33.292000 25.849126 40.393750 16393 2 0.000000 1 2.500000 35.588000 27.174722 43.906250 @@ -16411,7 +16411,7 @@ Atoms 16395 2 0.000000 1 2.500000 37.884000 31.151511 43.906250 16396 2 0.000000 -1 2.500000 37.884000 31.151511 43.906250 16397 2 0.000000 1 2.500000 30.996000 29.825915 47.418750 -16398 2 0.000000 -1.000000 2.500000 30.996000 29.825915 47.418750 +16398 2 0.000000 -1 2.500000 30.996000 29.825915 47.418750 16399 2 0.000000 1 2.500000 33.292000 25.849126 47.418750 16400 2 0.000000 -1 2.500000 33.292000 25.849126 47.418750 16401 2 0.000000 1 2.500000 35.588000 27.174722 50.931250 @@ -16419,7 +16419,7 @@ Atoms 16403 2 0.000000 1 2.500000 37.884000 31.151511 50.931250 16404 2 0.000000 -1 2.500000 37.884000 31.151511 50.931250 16405 2 0.000000 1 2.500000 30.996000 29.825915 54.443750 -16406 2 0.000000 -1.000000 2.500000 30.996000 29.825915 54.443750 +16406 2 0.000000 -1 2.500000 30.996000 29.825915 54.443750 16407 2 0.000000 1 2.500000 33.292000 25.849126 54.443750 16408 2 0.000000 -1 2.500000 33.292000 25.849126 54.443750 16409 2 0.000000 1 2.500000 35.588000 27.174722 57.956250 @@ -16427,7 +16427,7 @@ Atoms 16411 2 0.000000 1 2.500000 37.884000 31.151511 57.956250 16412 2 0.000000 -1 2.500000 37.884000 31.151511 57.956250 16413 2 0.000000 1 2.500000 30.996000 29.825915 61.468750 -16414 2 0.000000 -1.000000 2.500000 30.996000 29.825915 61.468750 +16414 2 0.000000 -1 2.500000 30.996000 29.825915 61.468750 16415 2 0.000000 1 2.500000 33.292000 25.849126 61.468750 16416 2 0.000000 -1 2.500000 33.292000 25.849126 61.468750 16417 2 0.000000 1 2.500000 35.588000 35.128300 1.756250 @@ -16435,7 +16435,7 @@ Atoms 16419 2 0.000000 1 2.500000 37.884000 39.105088 1.756250 16420 2 0.000000 -1 2.500000 37.884000 39.105088 1.756250 16421 2 0.000000 1 2.500000 30.996000 37.779492 5.268750 -16422 2 0.000000 -1.000000 2.500000 30.996000 37.779492 5.268750 +16422 2 0.000000 -1 2.500000 30.996000 37.779492 5.268750 16423 2 0.000000 1 2.500000 33.292000 33.802704 5.268750 16424 2 0.000000 -1 2.500000 33.292000 33.802704 5.268750 16425 2 0.000000 1 2.500000 35.588000 35.128300 8.781250 @@ -16443,7 +16443,7 @@ Atoms 16427 2 0.000000 1 2.500000 37.884000 39.105088 8.781250 16428 2 0.000000 -1 2.500000 37.884000 39.105088 8.781250 16429 2 0.000000 1 2.500000 30.996000 37.779492 12.293750 -16430 2 0.000000 -1.000000 2.500000 30.996000 37.779492 12.293750 +16430 2 0.000000 -1 2.500000 30.996000 37.779492 12.293750 16431 2 0.000000 1 2.500000 33.292000 33.802704 12.293750 16432 2 0.000000 -1 2.500000 33.292000 33.802704 12.293750 16433 2 0.000000 1 2.500000 35.588000 35.128300 15.806250 @@ -16451,7 +16451,7 @@ Atoms 16435 2 0.000000 1 2.500000 37.884000 39.105088 15.806250 16436 2 0.000000 -1 2.500000 37.884000 39.105088 15.806250 16437 2 0.000000 1 2.500000 30.996000 37.779492 19.318750 -16438 2 0.000000 -1.000000 2.500000 30.996000 37.779492 19.318750 +16438 2 0.000000 -1 2.500000 30.996000 37.779492 19.318750 16439 2 0.000000 1 2.500000 33.292000 33.802704 19.318750 16440 2 0.000000 -1 2.500000 33.292000 33.802704 19.318750 16441 2 0.000000 1 2.500000 35.588000 35.128300 22.831250 @@ -16459,7 +16459,7 @@ Atoms 16443 2 0.000000 1 2.500000 37.884000 39.105088 22.831250 16444 2 0.000000 -1 2.500000 37.884000 39.105088 22.831250 16445 2 0.000000 1 2.500000 30.996000 37.779492 26.343750 -16446 2 0.000000 -1.000000 2.500000 30.996000 37.779492 26.343750 +16446 2 0.000000 -1 2.500000 30.996000 37.779492 26.343750 16447 2 0.000000 1 2.500000 33.292000 33.802704 26.343750 16448 2 0.000000 -1 2.500000 33.292000 33.802704 26.343750 16449 2 0.000000 1 2.500000 35.588000 35.128300 29.856250 @@ -16467,7 +16467,7 @@ Atoms 16451 2 0.000000 1 2.500000 37.884000 39.105088 29.856250 16452 2 0.000000 -1 2.500000 37.884000 39.105088 29.856250 16453 2 0.000000 1 2.500000 30.996000 37.779492 33.368750 -16454 2 0.000000 -1.000000 2.500000 30.996000 37.779492 33.368750 +16454 2 0.000000 -1 2.500000 30.996000 37.779492 33.368750 16455 2 0.000000 1 2.500000 33.292000 33.802704 33.368750 16456 2 0.000000 -1 2.500000 33.292000 33.802704 33.368750 16457 2 0.000000 1 2.500000 35.588000 35.128300 36.881250 @@ -16475,7 +16475,7 @@ Atoms 16459 2 0.000000 1 2.500000 37.884000 39.105088 36.881250 16460 2 0.000000 -1 2.500000 37.884000 39.105088 36.881250 16461 2 0.000000 1 2.500000 30.996000 37.779492 40.393750 -16462 2 0.000000 -1.000000 2.500000 30.996000 37.779492 40.393750 +16462 2 0.000000 -1 2.500000 30.996000 37.779492 40.393750 16463 2 0.000000 1 2.500000 33.292000 33.802704 40.393750 16464 2 0.000000 -1 2.500000 33.292000 33.802704 40.393750 16465 2 0.000000 1 2.500000 35.588000 35.128300 43.906250 @@ -16483,7 +16483,7 @@ Atoms 16467 2 0.000000 1 2.500000 37.884000 39.105088 43.906250 16468 2 0.000000 -1 2.500000 37.884000 39.105088 43.906250 16469 2 0.000000 1 2.500000 30.996000 37.779492 47.418750 -16470 2 0.000000 -1.000000 2.500000 30.996000 37.779492 47.418750 +16470 2 0.000000 -1 2.500000 30.996000 37.779492 47.418750 16471 2 0.000000 1 2.500000 33.292000 33.802704 47.418750 16472 2 0.000000 -1 2.500000 33.292000 33.802704 47.418750 16473 2 0.000000 1 2.500000 35.588000 35.128300 50.931250 @@ -16491,7 +16491,7 @@ Atoms 16475 2 0.000000 1 2.500000 37.884000 39.105088 50.931250 16476 2 0.000000 -1 2.500000 37.884000 39.105088 50.931250 16477 2 0.000000 1 2.500000 30.996000 37.779492 54.443750 -16478 2 0.000000 -1.000000 2.500000 30.996000 37.779492 54.443750 +16478 2 0.000000 -1 2.500000 30.996000 37.779492 54.443750 16479 2 0.000000 1 2.500000 33.292000 33.802704 54.443750 16480 2 0.000000 -1 2.500000 33.292000 33.802704 54.443750 16481 2 0.000000 1 2.500000 35.588000 35.128300 57.956250 @@ -16499,7 +16499,7 @@ Atoms 16483 2 0.000000 1 2.500000 37.884000 39.105088 57.956250 16484 2 0.000000 -1 2.500000 37.884000 39.105088 57.956250 16485 2 0.000000 1 2.500000 30.996000 37.779492 61.468750 -16486 2 0.000000 -1.000000 2.500000 30.996000 37.779492 61.468750 +16486 2 0.000000 -1 2.500000 30.996000 37.779492 61.468750 16487 2 0.000000 1 2.500000 33.292000 33.802704 61.468750 16488 2 0.000000 -1 2.500000 33.292000 33.802704 61.468750 16489 2 0.000000 1 2.500000 35.588000 43.081877 1.756250 @@ -16507,7 +16507,7 @@ Atoms 16491 2 0.000000 1 2.500000 37.884000 47.058666 1.756250 16492 2 0.000000 -1 2.500000 37.884000 47.058666 1.756250 16493 2 0.000000 1 2.500000 30.996000 45.733070 5.268750 -16494 2 0.000000 -1.000000 2.500000 30.996000 45.733070 5.268750 +16494 2 0.000000 -1 2.500000 30.996000 45.733070 5.268750 16495 2 0.000000 1 2.500000 33.292000 41.756281 5.268750 16496 2 0.000000 -1 2.500000 33.292000 41.756281 5.268750 16497 2 0.000000 1 2.500000 35.588000 43.081877 8.781250 @@ -16515,7 +16515,7 @@ Atoms 16499 2 0.000000 1 2.500000 37.884000 47.058666 8.781250 16500 2 0.000000 -1 2.500000 37.884000 47.058666 8.781250 16501 2 0.000000 1 2.500000 30.996000 45.733070 12.293750 -16502 2 0.000000 -1.000000 2.500000 30.996000 45.733070 12.293750 +16502 2 0.000000 -1 2.500000 30.996000 45.733070 12.293750 16503 2 0.000000 1 2.500000 33.292000 41.756281 12.293750 16504 2 0.000000 -1 2.500000 33.292000 41.756281 12.293750 16505 2 0.000000 1 2.500000 35.588000 43.081877 15.806250 @@ -16523,7 +16523,7 @@ Atoms 16507 2 0.000000 1 2.500000 37.884000 47.058666 15.806250 16508 2 0.000000 -1 2.500000 37.884000 47.058666 15.806250 16509 2 0.000000 1 2.500000 30.996000 45.733070 19.318750 -16510 2 0.000000 -1.000000 2.500000 30.996000 45.733070 19.318750 +16510 2 0.000000 -1 2.500000 30.996000 45.733070 19.318750 16511 2 0.000000 1 2.500000 33.292000 41.756281 19.318750 16512 2 0.000000 -1 2.500000 33.292000 41.756281 19.318750 16513 2 0.000000 1 2.500000 35.588000 43.081877 22.831250 @@ -16531,7 +16531,7 @@ Atoms 16515 2 0.000000 1 2.500000 37.884000 47.058666 22.831250 16516 2 0.000000 -1 2.500000 37.884000 47.058666 22.831250 16517 2 0.000000 1 2.500000 30.996000 45.733070 26.343750 -16518 2 0.000000 -1.000000 2.500000 30.996000 45.733070 26.343750 +16518 2 0.000000 -1 2.500000 30.996000 45.733070 26.343750 16519 2 0.000000 1 2.500000 33.292000 41.756281 26.343750 16520 2 0.000000 -1 2.500000 33.292000 41.756281 26.343750 16521 2 0.000000 1 2.500000 35.588000 43.081877 29.856250 @@ -16539,7 +16539,7 @@ Atoms 16523 2 0.000000 1 2.500000 37.884000 47.058666 29.856250 16524 2 0.000000 -1 2.500000 37.884000 47.058666 29.856250 16525 2 0.000000 1 2.500000 30.996000 45.733070 33.368750 -16526 2 0.000000 -1.000000 2.500000 30.996000 45.733070 33.368750 +16526 2 0.000000 -1 2.500000 30.996000 45.733070 33.368750 16527 2 0.000000 1 2.500000 33.292000 41.756281 33.368750 16528 2 0.000000 -1 2.500000 33.292000 41.756281 33.368750 16529 2 0.000000 1 2.500000 35.588000 43.081877 36.881250 @@ -16547,7 +16547,7 @@ Atoms 16531 2 0.000000 1 2.500000 37.884000 47.058666 36.881250 16532 2 0.000000 -1 2.500000 37.884000 47.058666 36.881250 16533 2 0.000000 1 2.500000 30.996000 45.733070 40.393750 -16534 2 0.000000 -1.000000 2.500000 30.996000 45.733070 40.393750 +16534 2 0.000000 -1 2.500000 30.996000 45.733070 40.393750 16535 2 0.000000 1 2.500000 33.292000 41.756281 40.393750 16536 2 0.000000 -1 2.500000 33.292000 41.756281 40.393750 16537 2 0.000000 1 2.500000 35.588000 43.081877 43.906250 @@ -16555,7 +16555,7 @@ Atoms 16539 2 0.000000 1 2.500000 37.884000 47.058666 43.906250 16540 2 0.000000 -1 2.500000 37.884000 47.058666 43.906250 16541 2 0.000000 1 2.500000 30.996000 45.733070 47.418750 -16542 2 0.000000 -1.000000 2.500000 30.996000 45.733070 47.418750 +16542 2 0.000000 -1 2.500000 30.996000 45.733070 47.418750 16543 2 0.000000 1 2.500000 33.292000 41.756281 47.418750 16544 2 0.000000 -1 2.500000 33.292000 41.756281 47.418750 16545 2 0.000000 1 2.500000 35.588000 43.081877 50.931250 @@ -16563,7 +16563,7 @@ Atoms 16547 2 0.000000 1 2.500000 37.884000 47.058666 50.931250 16548 2 0.000000 -1 2.500000 37.884000 47.058666 50.931250 16549 2 0.000000 1 2.500000 30.996000 45.733070 54.443750 -16550 2 0.000000 -1.000000 2.500000 30.996000 45.733070 54.443750 +16550 2 0.000000 -1 2.500000 30.996000 45.733070 54.443750 16551 2 0.000000 1 2.500000 33.292000 41.756281 54.443750 16552 2 0.000000 -1 2.500000 33.292000 41.756281 54.443750 16553 2 0.000000 1 2.500000 35.588000 43.081877 57.956250 @@ -16571,7 +16571,7 @@ Atoms 16555 2 0.000000 1 2.500000 37.884000 47.058666 57.956250 16556 2 0.000000 -1 2.500000 37.884000 47.058666 57.956250 16557 2 0.000000 1 2.500000 30.996000 45.733070 61.468750 -16558 2 0.000000 -1.000000 2.500000 30.996000 45.733070 61.468750 +16558 2 0.000000 -1 2.500000 30.996000 45.733070 61.468750 16559 2 0.000000 1 2.500000 33.292000 41.756281 61.468750 16560 2 0.000000 -1 2.500000 33.292000 41.756281 61.468750 16561 2 0.000000 1 2.500000 35.588000 51.035454 1.756250 @@ -16579,7 +16579,7 @@ Atoms 16563 2 0.000000 1 2.500000 37.884000 55.012243 1.756250 16564 2 0.000000 -1 2.500000 37.884000 55.012243 1.756250 16565 2 0.000000 1 2.500000 30.996000 53.686647 5.268750 -16566 2 0.000000 -1.000000 2.500000 30.996000 53.686647 5.268750 +16566 2 0.000000 -1 2.500000 30.996000 53.686647 5.268750 16567 2 0.000000 1 2.500000 33.292000 49.709858 5.268750 16568 2 0.000000 -1 2.500000 33.292000 49.709858 5.268750 16569 2 0.000000 1 2.500000 35.588000 51.035454 8.781250 @@ -16587,7 +16587,7 @@ Atoms 16571 2 0.000000 1 2.500000 37.884000 55.012243 8.781250 16572 2 0.000000 -1 2.500000 37.884000 55.012243 8.781250 16573 2 0.000000 1 2.500000 30.996000 53.686647 12.293750 -16574 2 0.000000 -1.000000 2.500000 30.996000 53.686647 12.293750 +16574 2 0.000000 -1 2.500000 30.996000 53.686647 12.293750 16575 2 0.000000 1 2.500000 33.292000 49.709858 12.293750 16576 2 0.000000 -1 2.500000 33.292000 49.709858 12.293750 16577 2 0.000000 1 2.500000 35.588000 51.035454 15.806250 @@ -16595,7 +16595,7 @@ Atoms 16579 2 0.000000 1 2.500000 37.884000 55.012243 15.806250 16580 2 0.000000 -1 2.500000 37.884000 55.012243 15.806250 16581 2 0.000000 1 2.500000 30.996000 53.686647 19.318750 -16582 2 0.000000 -1.000000 2.500000 30.996000 53.686647 19.318750 +16582 2 0.000000 -1 2.500000 30.996000 53.686647 19.318750 16583 2 0.000000 1 2.500000 33.292000 49.709858 19.318750 16584 2 0.000000 -1 2.500000 33.292000 49.709858 19.318750 16585 2 0.000000 1 2.500000 35.588000 51.035454 22.831250 @@ -16603,7 +16603,7 @@ Atoms 16587 2 0.000000 1 2.500000 37.884000 55.012243 22.831250 16588 2 0.000000 -1 2.500000 37.884000 55.012243 22.831250 16589 2 0.000000 1 2.500000 30.996000 53.686647 26.343750 -16590 2 0.000000 -1.000000 2.500000 30.996000 53.686647 26.343750 +16590 2 0.000000 -1 2.500000 30.996000 53.686647 26.343750 16591 2 0.000000 1 2.500000 33.292000 49.709858 26.343750 16592 2 0.000000 -1 2.500000 33.292000 49.709858 26.343750 16593 2 0.000000 1 2.500000 35.588000 51.035454 29.856250 @@ -16611,7 +16611,7 @@ Atoms 16595 2 0.000000 1 2.500000 37.884000 55.012243 29.856250 16596 2 0.000000 -1 2.500000 37.884000 55.012243 29.856250 16597 2 0.000000 1 2.500000 30.996000 53.686647 33.368750 -16598 2 0.000000 -1.000000 2.500000 30.996000 53.686647 33.368750 +16598 2 0.000000 -1 2.500000 30.996000 53.686647 33.368750 16599 2 0.000000 1 2.500000 33.292000 49.709858 33.368750 16600 2 0.000000 -1 2.500000 33.292000 49.709858 33.368750 16601 2 0.000000 1 2.500000 35.588000 51.035454 36.881250 @@ -16619,7 +16619,7 @@ Atoms 16603 2 0.000000 1 2.500000 37.884000 55.012243 36.881250 16604 2 0.000000 -1 2.500000 37.884000 55.012243 36.881250 16605 2 0.000000 1 2.500000 30.996000 53.686647 40.393750 -16606 2 0.000000 -1.000000 2.500000 30.996000 53.686647 40.393750 +16606 2 0.000000 -1 2.500000 30.996000 53.686647 40.393750 16607 2 0.000000 1 2.500000 33.292000 49.709858 40.393750 16608 2 0.000000 -1 2.500000 33.292000 49.709858 40.393750 16609 2 0.000000 1 2.500000 35.588000 51.035454 43.906250 @@ -16627,7 +16627,7 @@ Atoms 16611 2 0.000000 1 2.500000 37.884000 55.012243 43.906250 16612 2 0.000000 -1 2.500000 37.884000 55.012243 43.906250 16613 2 0.000000 1 2.500000 30.996000 53.686647 47.418750 -16614 2 0.000000 -1.000000 2.500000 30.996000 53.686647 47.418750 +16614 2 0.000000 -1 2.500000 30.996000 53.686647 47.418750 16615 2 0.000000 1 2.500000 33.292000 49.709858 47.418750 16616 2 0.000000 -1 2.500000 33.292000 49.709858 47.418750 16617 2 0.000000 1 2.500000 35.588000 51.035454 50.931250 @@ -16635,7 +16635,7 @@ Atoms 16619 2 0.000000 1 2.500000 37.884000 55.012243 50.931250 16620 2 0.000000 -1 2.500000 37.884000 55.012243 50.931250 16621 2 0.000000 1 2.500000 30.996000 53.686647 54.443750 -16622 2 0.000000 -1.000000 2.500000 30.996000 53.686647 54.443750 +16622 2 0.000000 -1 2.500000 30.996000 53.686647 54.443750 16623 2 0.000000 1 2.500000 33.292000 49.709858 54.443750 16624 2 0.000000 -1 2.500000 33.292000 49.709858 54.443750 16625 2 0.000000 1 2.500000 35.588000 51.035454 57.956250 @@ -16643,7 +16643,7 @@ Atoms 16627 2 0.000000 1 2.500000 37.884000 55.012243 57.956250 16628 2 0.000000 -1 2.500000 37.884000 55.012243 57.956250 16629 2 0.000000 1 2.500000 30.996000 53.686647 61.468750 -16630 2 0.000000 -1.000000 2.500000 30.996000 53.686647 61.468750 +16630 2 0.000000 -1 2.500000 30.996000 53.686647 61.468750 16631 2 0.000000 1 2.500000 33.292000 49.709858 61.468750 16632 2 0.000000 -1 2.500000 33.292000 49.709858 61.468750 16633 2 0.000000 1 2.500000 35.588000 58.989032 1.756250 @@ -16651,7 +16651,7 @@ Atoms 16635 2 0.000000 1 2.500000 37.884000 62.965820 1.756250 16636 2 0.000000 -1 2.500000 37.884000 62.965820 1.756250 16637 2 0.000000 1 2.500000 30.996000 61.640224 5.268750 -16638 2 0.000000 -1.000000 2.500000 30.996000 61.640224 5.268750 +16638 2 0.000000 -1 2.500000 30.996000 61.640224 5.268750 16639 2 0.000000 1 2.500000 33.292000 57.663435 5.268750 16640 2 0.000000 -1 2.500000 33.292000 57.663435 5.268750 16641 2 0.000000 1 2.500000 35.588000 58.989032 8.781250 @@ -16659,7 +16659,7 @@ Atoms 16643 2 0.000000 1 2.500000 37.884000 62.965820 8.781250 16644 2 0.000000 -1 2.500000 37.884000 62.965820 8.781250 16645 2 0.000000 1 2.500000 30.996000 61.640224 12.293750 -16646 2 0.000000 -1.000000 2.500000 30.996000 61.640224 12.293750 +16646 2 0.000000 -1 2.500000 30.996000 61.640224 12.293750 16647 2 0.000000 1 2.500000 33.292000 57.663435 12.293750 16648 2 0.000000 -1 2.500000 33.292000 57.663435 12.293750 16649 2 0.000000 1 2.500000 35.588000 58.989032 15.806250 @@ -16667,7 +16667,7 @@ Atoms 16651 2 0.000000 1 2.500000 37.884000 62.965820 15.806250 16652 2 0.000000 -1 2.500000 37.884000 62.965820 15.806250 16653 2 0.000000 1 2.500000 30.996000 61.640224 19.318750 -16654 2 0.000000 -1.000000 2.500000 30.996000 61.640224 19.318750 +16654 2 0.000000 -1 2.500000 30.996000 61.640224 19.318750 16655 2 0.000000 1 2.500000 33.292000 57.663435 19.318750 16656 2 0.000000 -1 2.500000 33.292000 57.663435 19.318750 16657 2 0.000000 1 2.500000 35.588000 58.989032 22.831250 @@ -16675,7 +16675,7 @@ Atoms 16659 2 0.000000 1 2.500000 37.884000 62.965820 22.831250 16660 2 0.000000 -1 2.500000 37.884000 62.965820 22.831250 16661 2 0.000000 1 2.500000 30.996000 61.640224 26.343750 -16662 2 0.000000 -1.000000 2.500000 30.996000 61.640224 26.343750 +16662 2 0.000000 -1 2.500000 30.996000 61.640224 26.343750 16663 2 0.000000 1 2.500000 33.292000 57.663435 26.343750 16664 2 0.000000 -1 2.500000 33.292000 57.663435 26.343750 16665 2 0.000000 1 2.500000 35.588000 58.989032 29.856250 @@ -16683,7 +16683,7 @@ Atoms 16667 2 0.000000 1 2.500000 37.884000 62.965820 29.856250 16668 2 0.000000 -1 2.500000 37.884000 62.965820 29.856250 16669 2 0.000000 1 2.500000 30.996000 61.640224 33.368750 -16670 2 0.000000 -1.000000 2.500000 30.996000 61.640224 33.368750 +16670 2 0.000000 -1 2.500000 30.996000 61.640224 33.368750 16671 2 0.000000 1 2.500000 33.292000 57.663435 33.368750 16672 2 0.000000 -1 2.500000 33.292000 57.663435 33.368750 16673 2 0.000000 1 2.500000 35.588000 58.989032 36.881250 @@ -16691,7 +16691,7 @@ Atoms 16675 2 0.000000 1 2.500000 37.884000 62.965820 36.881250 16676 2 0.000000 -1 2.500000 37.884000 62.965820 36.881250 16677 2 0.000000 1 2.500000 30.996000 61.640224 40.393750 -16678 2 0.000000 -1.000000 2.500000 30.996000 61.640224 40.393750 +16678 2 0.000000 -1 2.500000 30.996000 61.640224 40.393750 16679 2 0.000000 1 2.500000 33.292000 57.663435 40.393750 16680 2 0.000000 -1 2.500000 33.292000 57.663435 40.393750 16681 2 0.000000 1 2.500000 35.588000 58.989032 43.906250 @@ -16699,7 +16699,7 @@ Atoms 16683 2 0.000000 1 2.500000 37.884000 62.965820 43.906250 16684 2 0.000000 -1 2.500000 37.884000 62.965820 43.906250 16685 2 0.000000 1 2.500000 30.996000 61.640224 47.418750 -16686 2 0.000000 -1.000000 2.500000 30.996000 61.640224 47.418750 +16686 2 0.000000 -1 2.500000 30.996000 61.640224 47.418750 16687 2 0.000000 1 2.500000 33.292000 57.663435 47.418750 16688 2 0.000000 -1 2.500000 33.292000 57.663435 47.418750 16689 2 0.000000 1 2.500000 35.588000 58.989032 50.931250 @@ -16707,7 +16707,7 @@ Atoms 16691 2 0.000000 1 2.500000 37.884000 62.965820 50.931250 16692 2 0.000000 -1 2.500000 37.884000 62.965820 50.931250 16693 2 0.000000 1 2.500000 30.996000 61.640224 54.443750 -16694 2 0.000000 -1.000000 2.500000 30.996000 61.640224 54.443750 +16694 2 0.000000 -1 2.500000 30.996000 61.640224 54.443750 16695 2 0.000000 1 2.500000 33.292000 57.663435 54.443750 16696 2 0.000000 -1 2.500000 33.292000 57.663435 54.443750 16697 2 0.000000 1 2.500000 35.588000 58.989032 57.956250 @@ -16715,7 +16715,7 @@ Atoms 16699 2 0.000000 1 2.500000 37.884000 62.965820 57.956250 16700 2 0.000000 -1 2.500000 37.884000 62.965820 57.956250 16701 2 0.000000 1 2.500000 30.996000 61.640224 61.468750 -16702 2 0.000000 -1.000000 2.500000 30.996000 61.640224 61.468750 +16702 2 0.000000 -1 2.500000 30.996000 61.640224 61.468750 16703 2 0.000000 1 2.500000 33.292000 57.663435 61.468750 16704 2 0.000000 -1 2.500000 33.292000 57.663435 61.468750 16705 2 0.000000 1 2.500000 40.180000 3.313991 1.756250 @@ -16723,7 +16723,7 @@ Atoms 16707 2 0.000000 1 2.500000 42.476000 7.290779 1.756250 16708 2 0.000000 -1 2.500000 42.476000 7.290779 1.756250 16709 2 0.000000 1 2.500000 35.588000 5.965183 5.268750 -16710 2 0.000000 -1.000000 2.500000 35.588000 5.965183 5.268750 +16710 2 0.000000 -1 2.500000 35.588000 5.965183 5.268750 16711 2 0.000000 1 2.500000 37.884000 1.988394 5.268750 16712 2 0.000000 -1 2.500000 37.884000 1.988394 5.268750 16713 2 0.000000 1 2.500000 40.180000 3.313991 8.781250 @@ -16731,7 +16731,7 @@ Atoms 16715 2 0.000000 1 2.500000 42.476000 7.290779 8.781250 16716 2 0.000000 -1 2.500000 42.476000 7.290779 8.781250 16717 2 0.000000 1 2.500000 35.588000 5.965183 12.293750 -16718 2 0.000000 -1.000000 2.500000 35.588000 5.965183 12.293750 +16718 2 0.000000 -1 2.500000 35.588000 5.965183 12.293750 16719 2 0.000000 1 2.500000 37.884000 1.988394 12.293750 16720 2 0.000000 -1 2.500000 37.884000 1.988394 12.293750 16721 2 0.000000 1 2.500000 40.180000 3.313991 15.806250 @@ -16739,7 +16739,7 @@ Atoms 16723 2 0.000000 1 2.500000 42.476000 7.290779 15.806250 16724 2 0.000000 -1 2.500000 42.476000 7.290779 15.806250 16725 2 0.000000 1 2.500000 35.588000 5.965183 19.318750 -16726 2 0.000000 -1.000000 2.500000 35.588000 5.965183 19.318750 +16726 2 0.000000 -1 2.500000 35.588000 5.965183 19.318750 16727 2 0.000000 1 2.500000 37.884000 1.988394 19.318750 16728 2 0.000000 -1 2.500000 37.884000 1.988394 19.318750 16729 2 0.000000 1 2.500000 40.180000 3.313991 22.831250 @@ -16747,7 +16747,7 @@ Atoms 16731 2 0.000000 1 2.500000 42.476000 7.290779 22.831250 16732 2 0.000000 -1 2.500000 42.476000 7.290779 22.831250 16733 2 0.000000 1 2.500000 35.588000 5.965183 26.343750 -16734 2 0.000000 -1.000000 2.500000 35.588000 5.965183 26.343750 +16734 2 0.000000 -1 2.500000 35.588000 5.965183 26.343750 16735 2 0.000000 1 2.500000 37.884000 1.988394 26.343750 16736 2 0.000000 -1 2.500000 37.884000 1.988394 26.343750 16737 2 0.000000 1 2.500000 40.180000 3.313991 29.856250 @@ -16755,7 +16755,7 @@ Atoms 16739 2 0.000000 1 2.500000 42.476000 7.290779 29.856250 16740 2 0.000000 -1 2.500000 42.476000 7.290779 29.856250 16741 2 0.000000 1 2.500000 35.588000 5.965183 33.368750 -16742 2 0.000000 -1.000000 2.500000 35.588000 5.965183 33.368750 +16742 2 0.000000 -1 2.500000 35.588000 5.965183 33.368750 16743 2 0.000000 1 2.500000 37.884000 1.988394 33.368750 16744 2 0.000000 -1 2.500000 37.884000 1.988394 33.368750 16745 2 0.000000 1 2.500000 40.180000 3.313991 36.881250 @@ -16763,7 +16763,7 @@ Atoms 16747 2 0.000000 1 2.500000 42.476000 7.290779 36.881250 16748 2 0.000000 -1 2.500000 42.476000 7.290779 36.881250 16749 2 0.000000 1 2.500000 35.588000 5.965183 40.393750 -16750 2 0.000000 -1.000000 2.500000 35.588000 5.965183 40.393750 +16750 2 0.000000 -1 2.500000 35.588000 5.965183 40.393750 16751 2 0.000000 1 2.500000 37.884000 1.988394 40.393750 16752 2 0.000000 -1 2.500000 37.884000 1.988394 40.393750 16753 2 0.000000 1 2.500000 40.180000 3.313991 43.906250 @@ -16771,7 +16771,7 @@ Atoms 16755 2 0.000000 1 2.500000 42.476000 7.290779 43.906250 16756 2 0.000000 -1 2.500000 42.476000 7.290779 43.906250 16757 2 0.000000 1 2.500000 35.588000 5.965183 47.418750 -16758 2 0.000000 -1.000000 2.500000 35.588000 5.965183 47.418750 +16758 2 0.000000 -1 2.500000 35.588000 5.965183 47.418750 16759 2 0.000000 1 2.500000 37.884000 1.988394 47.418750 16760 2 0.000000 -1 2.500000 37.884000 1.988394 47.418750 16761 2 0.000000 1 2.500000 40.180000 3.313991 50.931250 @@ -16779,7 +16779,7 @@ Atoms 16763 2 0.000000 1 2.500000 42.476000 7.290779 50.931250 16764 2 0.000000 -1 2.500000 42.476000 7.290779 50.931250 16765 2 0.000000 1 2.500000 35.588000 5.965183 54.443750 -16766 2 0.000000 -1.000000 2.500000 35.588000 5.965183 54.443750 +16766 2 0.000000 -1 2.500000 35.588000 5.965183 54.443750 16767 2 0.000000 1 2.500000 37.884000 1.988394 54.443750 16768 2 0.000000 -1 2.500000 37.884000 1.988394 54.443750 16769 2 0.000000 1 2.500000 40.180000 3.313991 57.956250 @@ -16787,7 +16787,7 @@ Atoms 16771 2 0.000000 1 2.500000 42.476000 7.290779 57.956250 16772 2 0.000000 -1 2.500000 42.476000 7.290779 57.956250 16773 2 0.000000 1 2.500000 35.588000 5.965183 61.468750 -16774 2 0.000000 -1.000000 2.500000 35.588000 5.965183 61.468750 +16774 2 0.000000 -1 2.500000 35.588000 5.965183 61.468750 16775 2 0.000000 1 2.500000 37.884000 1.988394 61.468750 16776 2 0.000000 -1 2.500000 37.884000 1.988394 61.468750 16777 2 0.000000 1 2.500000 40.180000 11.267568 1.756250 @@ -16795,7 +16795,7 @@ Atoms 16779 2 0.000000 1 2.500000 42.476000 15.244357 1.756250 16780 2 0.000000 -1 2.500000 42.476000 15.244357 1.756250 16781 2 0.000000 1 2.500000 35.588000 13.918760 5.268750 -16782 2 0.000000 -1.000000 2.500000 35.588000 13.918760 5.268750 +16782 2 0.000000 -1 2.500000 35.588000 13.918760 5.268750 16783 2 0.000000 1 2.500000 37.884000 9.941972 5.268750 16784 2 0.000000 -1 2.500000 37.884000 9.941972 5.268750 16785 2 0.000000 1 2.500000 40.180000 11.267568 8.781250 @@ -16803,7 +16803,7 @@ Atoms 16787 2 0.000000 1 2.500000 42.476000 15.244357 8.781250 16788 2 0.000000 -1 2.500000 42.476000 15.244357 8.781250 16789 2 0.000000 1 2.500000 35.588000 13.918760 12.293750 -16790 2 0.000000 -1.000000 2.500000 35.588000 13.918760 12.293750 +16790 2 0.000000 -1 2.500000 35.588000 13.918760 12.293750 16791 2 0.000000 1 2.500000 37.884000 9.941972 12.293750 16792 2 0.000000 -1 2.500000 37.884000 9.941972 12.293750 16793 2 0.000000 1 2.500000 40.180000 11.267568 15.806250 @@ -16811,7 +16811,7 @@ Atoms 16795 2 0.000000 1 2.500000 42.476000 15.244357 15.806250 16796 2 0.000000 -1 2.500000 42.476000 15.244357 15.806250 16797 2 0.000000 1 2.500000 35.588000 13.918760 19.318750 -16798 2 0.000000 -1.000000 2.500000 35.588000 13.918760 19.318750 +16798 2 0.000000 -1 2.500000 35.588000 13.918760 19.318750 16799 2 0.000000 1 2.500000 37.884000 9.941972 19.318750 16800 2 0.000000 -1 2.500000 37.884000 9.941972 19.318750 16801 2 0.000000 1 2.500000 40.180000 11.267568 22.831250 @@ -16819,7 +16819,7 @@ Atoms 16803 2 0.000000 1 2.500000 42.476000 15.244357 22.831250 16804 2 0.000000 -1 2.500000 42.476000 15.244357 22.831250 16805 2 0.000000 1 2.500000 35.588000 13.918760 26.343750 -16806 2 0.000000 -1.000000 2.500000 35.588000 13.918760 26.343750 +16806 2 0.000000 -1 2.500000 35.588000 13.918760 26.343750 16807 2 0.000000 1 2.500000 37.884000 9.941972 26.343750 16808 2 0.000000 -1 2.500000 37.884000 9.941972 26.343750 16809 2 0.000000 1 2.500000 40.180000 11.267568 29.856250 @@ -16827,7 +16827,7 @@ Atoms 16811 2 0.000000 1 2.500000 42.476000 15.244357 29.856250 16812 2 0.000000 -1 2.500000 42.476000 15.244357 29.856250 16813 2 0.000000 1 2.500000 35.588000 13.918760 33.368750 -16814 2 0.000000 -1.000000 2.500000 35.588000 13.918760 33.368750 +16814 2 0.000000 -1 2.500000 35.588000 13.918760 33.368750 16815 2 0.000000 1 2.500000 37.884000 9.941972 33.368750 16816 2 0.000000 -1 2.500000 37.884000 9.941972 33.368750 16817 2 0.000000 1 2.500000 40.180000 11.267568 36.881250 @@ -16835,7 +16835,7 @@ Atoms 16819 2 0.000000 1 2.500000 42.476000 15.244357 36.881250 16820 2 0.000000 -1 2.500000 42.476000 15.244357 36.881250 16821 2 0.000000 1 2.500000 35.588000 13.918760 40.393750 -16822 2 0.000000 -1.000000 2.500000 35.588000 13.918760 40.393750 +16822 2 0.000000 -1 2.500000 35.588000 13.918760 40.393750 16823 2 0.000000 1 2.500000 37.884000 9.941972 40.393750 16824 2 0.000000 -1 2.500000 37.884000 9.941972 40.393750 16825 2 0.000000 1 2.500000 40.180000 11.267568 43.906250 @@ -16843,7 +16843,7 @@ Atoms 16827 2 0.000000 1 2.500000 42.476000 15.244357 43.906250 16828 2 0.000000 -1 2.500000 42.476000 15.244357 43.906250 16829 2 0.000000 1 2.500000 35.588000 13.918760 47.418750 -16830 2 0.000000 -1.000000 2.500000 35.588000 13.918760 47.418750 +16830 2 0.000000 -1 2.500000 35.588000 13.918760 47.418750 16831 2 0.000000 1 2.500000 37.884000 9.941972 47.418750 16832 2 0.000000 -1 2.500000 37.884000 9.941972 47.418750 16833 2 0.000000 1 2.500000 40.180000 11.267568 50.931250 @@ -16851,7 +16851,7 @@ Atoms 16835 2 0.000000 1 2.500000 42.476000 15.244357 50.931250 16836 2 0.000000 -1 2.500000 42.476000 15.244357 50.931250 16837 2 0.000000 1 2.500000 35.588000 13.918760 54.443750 -16838 2 0.000000 -1.000000 2.500000 35.588000 13.918760 54.443750 +16838 2 0.000000 -1 2.500000 35.588000 13.918760 54.443750 16839 2 0.000000 1 2.500000 37.884000 9.941972 54.443750 16840 2 0.000000 -1 2.500000 37.884000 9.941972 54.443750 16841 2 0.000000 1 2.500000 40.180000 11.267568 57.956250 @@ -16859,7 +16859,7 @@ Atoms 16843 2 0.000000 1 2.500000 42.476000 15.244357 57.956250 16844 2 0.000000 -1 2.500000 42.476000 15.244357 57.956250 16845 2 0.000000 1 2.500000 35.588000 13.918760 61.468750 -16846 2 0.000000 -1.000000 2.500000 35.588000 13.918760 61.468750 +16846 2 0.000000 -1 2.500000 35.588000 13.918760 61.468750 16847 2 0.000000 1 2.500000 37.884000 9.941972 61.468750 16848 2 0.000000 -1 2.500000 37.884000 9.941972 61.468750 16849 2 0.000000 1 2.500000 40.180000 19.221145 1.756250 @@ -16867,7 +16867,7 @@ Atoms 16851 2 0.000000 1 2.500000 42.476000 23.197934 1.756250 16852 2 0.000000 -1 2.500000 42.476000 23.197934 1.756250 16853 2 0.000000 1 2.500000 35.588000 21.872338 5.268750 -16854 2 0.000000 -1.000000 2.500000 35.588000 21.872338 5.268750 +16854 2 0.000000 -1 2.500000 35.588000 21.872338 5.268750 16855 2 0.000000 1 2.500000 37.884000 17.895549 5.268750 16856 2 0.000000 -1 2.500000 37.884000 17.895549 5.268750 16857 2 0.000000 1 2.500000 40.180000 19.221145 8.781250 @@ -16875,7 +16875,7 @@ Atoms 16859 2 0.000000 1 2.500000 42.476000 23.197934 8.781250 16860 2 0.000000 -1 2.500000 42.476000 23.197934 8.781250 16861 2 0.000000 1 2.500000 35.588000 21.872338 12.293750 -16862 2 0.000000 -1.000000 2.500000 35.588000 21.872338 12.293750 +16862 2 0.000000 -1 2.500000 35.588000 21.872338 12.293750 16863 2 0.000000 1 2.500000 37.884000 17.895549 12.293750 16864 2 0.000000 -1 2.500000 37.884000 17.895549 12.293750 16865 2 0.000000 1 2.500000 40.180000 19.221145 15.806250 @@ -16883,7 +16883,7 @@ Atoms 16867 2 0.000000 1 2.500000 42.476000 23.197934 15.806250 16868 2 0.000000 -1 2.500000 42.476000 23.197934 15.806250 16869 2 0.000000 1 2.500000 35.588000 21.872338 19.318750 -16870 2 0.000000 -1.000000 2.500000 35.588000 21.872338 19.318750 +16870 2 0.000000 -1 2.500000 35.588000 21.872338 19.318750 16871 2 0.000000 1 2.500000 37.884000 17.895549 19.318750 16872 2 0.000000 -1 2.500000 37.884000 17.895549 19.318750 16873 2 0.000000 1 2.500000 40.180000 19.221145 22.831250 @@ -16891,7 +16891,7 @@ Atoms 16875 2 0.000000 1 2.500000 42.476000 23.197934 22.831250 16876 2 0.000000 -1 2.500000 42.476000 23.197934 22.831250 16877 2 0.000000 1 2.500000 35.588000 21.872338 26.343750 -16878 2 0.000000 -1.000000 2.500000 35.588000 21.872338 26.343750 +16878 2 0.000000 -1 2.500000 35.588000 21.872338 26.343750 16879 2 0.000000 1 2.500000 37.884000 17.895549 26.343750 16880 2 0.000000 -1 2.500000 37.884000 17.895549 26.343750 16881 2 0.000000 1 2.500000 40.180000 19.221145 29.856250 @@ -16899,7 +16899,7 @@ Atoms 16883 2 0.000000 1 2.500000 42.476000 23.197934 29.856250 16884 2 0.000000 -1 2.500000 42.476000 23.197934 29.856250 16885 2 0.000000 1 2.500000 35.588000 21.872338 33.368750 -16886 2 0.000000 -1.000000 2.500000 35.588000 21.872338 33.368750 +16886 2 0.000000 -1 2.500000 35.588000 21.872338 33.368750 16887 2 0.000000 1 2.500000 37.884000 17.895549 33.368750 16888 2 0.000000 -1 2.500000 37.884000 17.895549 33.368750 16889 2 0.000000 1 2.500000 40.180000 19.221145 36.881250 @@ -16907,7 +16907,7 @@ Atoms 16891 2 0.000000 1 2.500000 42.476000 23.197934 36.881250 16892 2 0.000000 -1 2.500000 42.476000 23.197934 36.881250 16893 2 0.000000 1 2.500000 35.588000 21.872338 40.393750 -16894 2 0.000000 -1.000000 2.500000 35.588000 21.872338 40.393750 +16894 2 0.000000 -1 2.500000 35.588000 21.872338 40.393750 16895 2 0.000000 1 2.500000 37.884000 17.895549 40.393750 16896 2 0.000000 -1 2.500000 37.884000 17.895549 40.393750 16897 2 0.000000 1 2.500000 40.180000 19.221145 43.906250 @@ -16915,7 +16915,7 @@ Atoms 16899 2 0.000000 1 2.500000 42.476000 23.197934 43.906250 16900 2 0.000000 -1 2.500000 42.476000 23.197934 43.906250 16901 2 0.000000 1 2.500000 35.588000 21.872338 47.418750 -16902 2 0.000000 -1.000000 2.500000 35.588000 21.872338 47.418750 +16902 2 0.000000 -1 2.500000 35.588000 21.872338 47.418750 16903 2 0.000000 1 2.500000 37.884000 17.895549 47.418750 16904 2 0.000000 -1 2.500000 37.884000 17.895549 47.418750 16905 2 0.000000 1 2.500000 40.180000 19.221145 50.931250 @@ -16923,7 +16923,7 @@ Atoms 16907 2 0.000000 1 2.500000 42.476000 23.197934 50.931250 16908 2 0.000000 -1 2.500000 42.476000 23.197934 50.931250 16909 2 0.000000 1 2.500000 35.588000 21.872338 54.443750 -16910 2 0.000000 -1.000000 2.500000 35.588000 21.872338 54.443750 +16910 2 0.000000 -1 2.500000 35.588000 21.872338 54.443750 16911 2 0.000000 1 2.500000 37.884000 17.895549 54.443750 16912 2 0.000000 -1 2.500000 37.884000 17.895549 54.443750 16913 2 0.000000 1 2.500000 40.180000 19.221145 57.956250 @@ -16931,7 +16931,7 @@ Atoms 16915 2 0.000000 1 2.500000 42.476000 23.197934 57.956250 16916 2 0.000000 -1 2.500000 42.476000 23.197934 57.956250 16917 2 0.000000 1 2.500000 35.588000 21.872338 61.468750 -16918 2 0.000000 -1.000000 2.500000 35.588000 21.872338 61.468750 +16918 2 0.000000 -1 2.500000 35.588000 21.872338 61.468750 16919 2 0.000000 1 2.500000 37.884000 17.895549 61.468750 16920 2 0.000000 -1 2.500000 37.884000 17.895549 61.468750 16921 2 0.000000 1 2.500000 40.180000 27.174722 1.756250 @@ -16939,7 +16939,7 @@ Atoms 16923 2 0.000000 1 2.500000 42.476000 31.151511 1.756250 16924 2 0.000000 -1 2.500000 42.476000 31.151511 1.756250 16925 2 0.000000 1 2.500000 35.588000 29.825915 5.268750 -16926 2 0.000000 -1.000000 2.500000 35.588000 29.825915 5.268750 +16926 2 0.000000 -1 2.500000 35.588000 29.825915 5.268750 16927 2 0.000000 1 2.500000 37.884000 25.849126 5.268750 16928 2 0.000000 -1 2.500000 37.884000 25.849126 5.268750 16929 2 0.000000 1 2.500000 40.180000 27.174722 8.781250 @@ -16947,7 +16947,7 @@ Atoms 16931 2 0.000000 1 2.500000 42.476000 31.151511 8.781250 16932 2 0.000000 -1 2.500000 42.476000 31.151511 8.781250 16933 2 0.000000 1 2.500000 35.588000 29.825915 12.293750 -16934 2 0.000000 -1.000000 2.500000 35.588000 29.825915 12.293750 +16934 2 0.000000 -1 2.500000 35.588000 29.825915 12.293750 16935 2 0.000000 1 2.500000 37.884000 25.849126 12.293750 16936 2 0.000000 -1 2.500000 37.884000 25.849126 12.293750 16937 2 0.000000 1 2.500000 40.180000 27.174722 15.806250 @@ -16955,7 +16955,7 @@ Atoms 16939 2 0.000000 1 2.500000 42.476000 31.151511 15.806250 16940 2 0.000000 -1 2.500000 42.476000 31.151511 15.806250 16941 2 0.000000 1 2.500000 35.588000 29.825915 19.318750 -16942 2 0.000000 -1.000000 2.500000 35.588000 29.825915 19.318750 +16942 2 0.000000 -1 2.500000 35.588000 29.825915 19.318750 16943 2 0.000000 1 2.500000 37.884000 25.849126 19.318750 16944 2 0.000000 -1 2.500000 37.884000 25.849126 19.318750 16945 2 0.000000 1 2.500000 40.180000 27.174722 22.831250 @@ -16963,7 +16963,7 @@ Atoms 16947 2 0.000000 1 2.500000 42.476000 31.151511 22.831250 16948 2 0.000000 -1 2.500000 42.476000 31.151511 22.831250 16949 2 0.000000 1 2.500000 35.588000 29.825915 26.343750 -16950 2 0.000000 -1.000000 2.500000 35.588000 29.825915 26.343750 +16950 2 0.000000 -1 2.500000 35.588000 29.825915 26.343750 16951 2 0.000000 1 2.500000 37.884000 25.849126 26.343750 16952 2 0.000000 -1 2.500000 37.884000 25.849126 26.343750 16953 2 0.000000 1 2.500000 40.180000 27.174722 29.856250 @@ -16971,7 +16971,7 @@ Atoms 16955 2 0.000000 1 2.500000 42.476000 31.151511 29.856250 16956 2 0.000000 -1 2.500000 42.476000 31.151511 29.856250 16957 2 0.000000 1 2.500000 35.588000 29.825915 33.368750 -16958 2 0.000000 -1.000000 2.500000 35.588000 29.825915 33.368750 +16958 2 0.000000 -1 2.500000 35.588000 29.825915 33.368750 16959 2 0.000000 1 2.500000 37.884000 25.849126 33.368750 16960 2 0.000000 -1 2.500000 37.884000 25.849126 33.368750 16961 2 0.000000 1 2.500000 40.180000 27.174722 36.881250 @@ -16979,7 +16979,7 @@ Atoms 16963 2 0.000000 1 2.500000 42.476000 31.151511 36.881250 16964 2 0.000000 -1 2.500000 42.476000 31.151511 36.881250 16965 2 0.000000 1 2.500000 35.588000 29.825915 40.393750 -16966 2 0.000000 -1.000000 2.500000 35.588000 29.825915 40.393750 +16966 2 0.000000 -1 2.500000 35.588000 29.825915 40.393750 16967 2 0.000000 1 2.500000 37.884000 25.849126 40.393750 16968 2 0.000000 -1 2.500000 37.884000 25.849126 40.393750 16969 2 0.000000 1 2.500000 40.180000 27.174722 43.906250 @@ -16987,7 +16987,7 @@ Atoms 16971 2 0.000000 1 2.500000 42.476000 31.151511 43.906250 16972 2 0.000000 -1 2.500000 42.476000 31.151511 43.906250 16973 2 0.000000 1 2.500000 35.588000 29.825915 47.418750 -16974 2 0.000000 -1.000000 2.500000 35.588000 29.825915 47.418750 +16974 2 0.000000 -1 2.500000 35.588000 29.825915 47.418750 16975 2 0.000000 1 2.500000 37.884000 25.849126 47.418750 16976 2 0.000000 -1 2.500000 37.884000 25.849126 47.418750 16977 2 0.000000 1 2.500000 40.180000 27.174722 50.931250 @@ -16995,7 +16995,7 @@ Atoms 16979 2 0.000000 1 2.500000 42.476000 31.151511 50.931250 16980 2 0.000000 -1 2.500000 42.476000 31.151511 50.931250 16981 2 0.000000 1 2.500000 35.588000 29.825915 54.443750 -16982 2 0.000000 -1.000000 2.500000 35.588000 29.825915 54.443750 +16982 2 0.000000 -1 2.500000 35.588000 29.825915 54.443750 16983 2 0.000000 1 2.500000 37.884000 25.849126 54.443750 16984 2 0.000000 -1 2.500000 37.884000 25.849126 54.443750 16985 2 0.000000 1 2.500000 40.180000 27.174722 57.956250 @@ -17003,7 +17003,7 @@ Atoms 16987 2 0.000000 1 2.500000 42.476000 31.151511 57.956250 16988 2 0.000000 -1 2.500000 42.476000 31.151511 57.956250 16989 2 0.000000 1 2.500000 35.588000 29.825915 61.468750 -16990 2 0.000000 -1.000000 2.500000 35.588000 29.825915 61.468750 +16990 2 0.000000 -1 2.500000 35.588000 29.825915 61.468750 16991 2 0.000000 1 2.500000 37.884000 25.849126 61.468750 16992 2 0.000000 -1 2.500000 37.884000 25.849126 61.468750 16993 2 0.000000 1 2.500000 40.180000 35.128300 1.756250 @@ -17011,7 +17011,7 @@ Atoms 16995 2 0.000000 1 2.500000 42.476000 39.105088 1.756250 16996 2 0.000000 -1 2.500000 42.476000 39.105088 1.756250 16997 2 0.000000 1 2.500000 35.588000 37.779492 5.268750 -16998 2 0.000000 -1.000000 2.500000 35.588000 37.779492 5.268750 +16998 2 0.000000 -1 2.500000 35.588000 37.779492 5.268750 16999 2 0.000000 1 2.500000 37.884000 33.802704 5.268750 17000 2 0.000000 -1 2.500000 37.884000 33.802704 5.268750 17001 2 0.000000 1 2.500000 40.180000 35.128300 8.781250 @@ -17019,7 +17019,7 @@ Atoms 17003 2 0.000000 1 2.500000 42.476000 39.105088 8.781250 17004 2 0.000000 -1 2.500000 42.476000 39.105088 8.781250 17005 2 0.000000 1 2.500000 35.588000 37.779492 12.293750 -17006 2 0.000000 -1.000000 2.500000 35.588000 37.779492 12.293750 +17006 2 0.000000 -1 2.500000 35.588000 37.779492 12.293750 17007 2 0.000000 1 2.500000 37.884000 33.802704 12.293750 17008 2 0.000000 -1 2.500000 37.884000 33.802704 12.293750 17009 2 0.000000 1 2.500000 40.180000 35.128300 15.806250 @@ -17027,7 +17027,7 @@ Atoms 17011 2 0.000000 1 2.500000 42.476000 39.105088 15.806250 17012 2 0.000000 -1 2.500000 42.476000 39.105088 15.806250 17013 2 0.000000 1 2.500000 35.588000 37.779492 19.318750 -17014 2 0.000000 -1.000000 2.500000 35.588000 37.779492 19.318750 +17014 2 0.000000 -1 2.500000 35.588000 37.779492 19.318750 17015 2 0.000000 1 2.500000 37.884000 33.802704 19.318750 17016 2 0.000000 -1 2.500000 37.884000 33.802704 19.318750 17017 2 0.000000 1 2.500000 40.180000 35.128300 22.831250 @@ -17035,7 +17035,7 @@ Atoms 17019 2 0.000000 1 2.500000 42.476000 39.105088 22.831250 17020 2 0.000000 -1 2.500000 42.476000 39.105088 22.831250 17021 2 0.000000 1 2.500000 35.588000 37.779492 26.343750 -17022 2 0.000000 -1.000000 2.500000 35.588000 37.779492 26.343750 +17022 2 0.000000 -1 2.500000 35.588000 37.779492 26.343750 17023 2 0.000000 1 2.500000 37.884000 33.802704 26.343750 17024 2 0.000000 -1 2.500000 37.884000 33.802704 26.343750 17025 2 0.000000 1 2.500000 40.180000 35.128300 29.856250 @@ -17043,7 +17043,7 @@ Atoms 17027 2 0.000000 1 2.500000 42.476000 39.105088 29.856250 17028 2 0.000000 -1 2.500000 42.476000 39.105088 29.856250 17029 2 0.000000 1 2.500000 35.588000 37.779492 33.368750 -17030 2 0.000000 -1.000000 2.500000 35.588000 37.779492 33.368750 +17030 2 0.000000 -1 2.500000 35.588000 37.779492 33.368750 17031 2 0.000000 1 2.500000 37.884000 33.802704 33.368750 17032 2 0.000000 -1 2.500000 37.884000 33.802704 33.368750 17033 2 0.000000 1 2.500000 40.180000 35.128300 36.881250 @@ -17051,7 +17051,7 @@ Atoms 17035 2 0.000000 1 2.500000 42.476000 39.105088 36.881250 17036 2 0.000000 -1 2.500000 42.476000 39.105088 36.881250 17037 2 0.000000 1 2.500000 35.588000 37.779492 40.393750 -17038 2 0.000000 -1.000000 2.500000 35.588000 37.779492 40.393750 +17038 2 0.000000 -1 2.500000 35.588000 37.779492 40.393750 17039 2 0.000000 1 2.500000 37.884000 33.802704 40.393750 17040 2 0.000000 -1 2.500000 37.884000 33.802704 40.393750 17041 2 0.000000 1 2.500000 40.180000 35.128300 43.906250 @@ -17059,7 +17059,7 @@ Atoms 17043 2 0.000000 1 2.500000 42.476000 39.105088 43.906250 17044 2 0.000000 -1 2.500000 42.476000 39.105088 43.906250 17045 2 0.000000 1 2.500000 35.588000 37.779492 47.418750 -17046 2 0.000000 -1.000000 2.500000 35.588000 37.779492 47.418750 +17046 2 0.000000 -1 2.500000 35.588000 37.779492 47.418750 17047 2 0.000000 1 2.500000 37.884000 33.802704 47.418750 17048 2 0.000000 -1 2.500000 37.884000 33.802704 47.418750 17049 2 0.000000 1 2.500000 40.180000 35.128300 50.931250 @@ -17067,7 +17067,7 @@ Atoms 17051 2 0.000000 1 2.500000 42.476000 39.105088 50.931250 17052 2 0.000000 -1 2.500000 42.476000 39.105088 50.931250 17053 2 0.000000 1 2.500000 35.588000 37.779492 54.443750 -17054 2 0.000000 -1.000000 2.500000 35.588000 37.779492 54.443750 +17054 2 0.000000 -1 2.500000 35.588000 37.779492 54.443750 17055 2 0.000000 1 2.500000 37.884000 33.802704 54.443750 17056 2 0.000000 -1 2.500000 37.884000 33.802704 54.443750 17057 2 0.000000 1 2.500000 40.180000 35.128300 57.956250 @@ -17075,7 +17075,7 @@ Atoms 17059 2 0.000000 1 2.500000 42.476000 39.105088 57.956250 17060 2 0.000000 -1 2.500000 42.476000 39.105088 57.956250 17061 2 0.000000 1 2.500000 35.588000 37.779492 61.468750 -17062 2 0.000000 -1.000000 2.500000 35.588000 37.779492 61.468750 +17062 2 0.000000 -1 2.500000 35.588000 37.779492 61.468750 17063 2 0.000000 1 2.500000 37.884000 33.802704 61.468750 17064 2 0.000000 -1 2.500000 37.884000 33.802704 61.468750 17065 2 0.000000 1 2.500000 40.180000 43.081877 1.756250 @@ -17083,7 +17083,7 @@ Atoms 17067 2 0.000000 1 2.500000 42.476000 47.058666 1.756250 17068 2 0.000000 -1 2.500000 42.476000 47.058666 1.756250 17069 2 0.000000 1 2.500000 35.588000 45.733070 5.268750 -17070 2 0.000000 -1.000000 2.500000 35.588000 45.733070 5.268750 +17070 2 0.000000 -1 2.500000 35.588000 45.733070 5.268750 17071 2 0.000000 1 2.500000 37.884000 41.756281 5.268750 17072 2 0.000000 -1 2.500000 37.884000 41.756281 5.268750 17073 2 0.000000 1 2.500000 40.180000 43.081877 8.781250 @@ -17091,7 +17091,7 @@ Atoms 17075 2 0.000000 1 2.500000 42.476000 47.058666 8.781250 17076 2 0.000000 -1 2.500000 42.476000 47.058666 8.781250 17077 2 0.000000 1 2.500000 35.588000 45.733070 12.293750 -17078 2 0.000000 -1.000000 2.500000 35.588000 45.733070 12.293750 +17078 2 0.000000 -1 2.500000 35.588000 45.733070 12.293750 17079 2 0.000000 1 2.500000 37.884000 41.756281 12.293750 17080 2 0.000000 -1 2.500000 37.884000 41.756281 12.293750 17081 2 0.000000 1 2.500000 40.180000 43.081877 15.806250 @@ -17099,7 +17099,7 @@ Atoms 17083 2 0.000000 1 2.500000 42.476000 47.058666 15.806250 17084 2 0.000000 -1 2.500000 42.476000 47.058666 15.806250 17085 2 0.000000 1 2.500000 35.588000 45.733070 19.318750 -17086 2 0.000000 -1.000000 2.500000 35.588000 45.733070 19.318750 +17086 2 0.000000 -1 2.500000 35.588000 45.733070 19.318750 17087 2 0.000000 1 2.500000 37.884000 41.756281 19.318750 17088 2 0.000000 -1 2.500000 37.884000 41.756281 19.318750 17089 2 0.000000 1 2.500000 40.180000 43.081877 22.831250 @@ -17107,7 +17107,7 @@ Atoms 17091 2 0.000000 1 2.500000 42.476000 47.058666 22.831250 17092 2 0.000000 -1 2.500000 42.476000 47.058666 22.831250 17093 2 0.000000 1 2.500000 35.588000 45.733070 26.343750 -17094 2 0.000000 -1.000000 2.500000 35.588000 45.733070 26.343750 +17094 2 0.000000 -1 2.500000 35.588000 45.733070 26.343750 17095 2 0.000000 1 2.500000 37.884000 41.756281 26.343750 17096 2 0.000000 -1 2.500000 37.884000 41.756281 26.343750 17097 2 0.000000 1 2.500000 40.180000 43.081877 29.856250 @@ -17115,7 +17115,7 @@ Atoms 17099 2 0.000000 1 2.500000 42.476000 47.058666 29.856250 17100 2 0.000000 -1 2.500000 42.476000 47.058666 29.856250 17101 2 0.000000 1 2.500000 35.588000 45.733070 33.368750 -17102 2 0.000000 -1.000000 2.500000 35.588000 45.733070 33.368750 +17102 2 0.000000 -1 2.500000 35.588000 45.733070 33.368750 17103 2 0.000000 1 2.500000 37.884000 41.756281 33.368750 17104 2 0.000000 -1 2.500000 37.884000 41.756281 33.368750 17105 2 0.000000 1 2.500000 40.180000 43.081877 36.881250 @@ -17123,7 +17123,7 @@ Atoms 17107 2 0.000000 1 2.500000 42.476000 47.058666 36.881250 17108 2 0.000000 -1 2.500000 42.476000 47.058666 36.881250 17109 2 0.000000 1 2.500000 35.588000 45.733070 40.393750 -17110 2 0.000000 -1.000000 2.500000 35.588000 45.733070 40.393750 +17110 2 0.000000 -1 2.500000 35.588000 45.733070 40.393750 17111 2 0.000000 1 2.500000 37.884000 41.756281 40.393750 17112 2 0.000000 -1 2.500000 37.884000 41.756281 40.393750 17113 2 0.000000 1 2.500000 40.180000 43.081877 43.906250 @@ -17131,7 +17131,7 @@ Atoms 17115 2 0.000000 1 2.500000 42.476000 47.058666 43.906250 17116 2 0.000000 -1 2.500000 42.476000 47.058666 43.906250 17117 2 0.000000 1 2.500000 35.588000 45.733070 47.418750 -17118 2 0.000000 -1.000000 2.500000 35.588000 45.733070 47.418750 +17118 2 0.000000 -1 2.500000 35.588000 45.733070 47.418750 17119 2 0.000000 1 2.500000 37.884000 41.756281 47.418750 17120 2 0.000000 -1 2.500000 37.884000 41.756281 47.418750 17121 2 0.000000 1 2.500000 40.180000 43.081877 50.931250 @@ -17139,7 +17139,7 @@ Atoms 17123 2 0.000000 1 2.500000 42.476000 47.058666 50.931250 17124 2 0.000000 -1 2.500000 42.476000 47.058666 50.931250 17125 2 0.000000 1 2.500000 35.588000 45.733070 54.443750 -17126 2 0.000000 -1.000000 2.500000 35.588000 45.733070 54.443750 +17126 2 0.000000 -1 2.500000 35.588000 45.733070 54.443750 17127 2 0.000000 1 2.500000 37.884000 41.756281 54.443750 17128 2 0.000000 -1 2.500000 37.884000 41.756281 54.443750 17129 2 0.000000 1 2.500000 40.180000 43.081877 57.956250 @@ -17147,7 +17147,7 @@ Atoms 17131 2 0.000000 1 2.500000 42.476000 47.058666 57.956250 17132 2 0.000000 -1 2.500000 42.476000 47.058666 57.956250 17133 2 0.000000 1 2.500000 35.588000 45.733070 61.468750 -17134 2 0.000000 -1.000000 2.500000 35.588000 45.733070 61.468750 +17134 2 0.000000 -1 2.500000 35.588000 45.733070 61.468750 17135 2 0.000000 1 2.500000 37.884000 41.756281 61.468750 17136 2 0.000000 -1 2.500000 37.884000 41.756281 61.468750 17137 2 0.000000 1 2.500000 40.180000 51.035454 1.756250 @@ -17155,7 +17155,7 @@ Atoms 17139 2 0.000000 1 2.500000 42.476000 55.012243 1.756250 17140 2 0.000000 -1 2.500000 42.476000 55.012243 1.756250 17141 2 0.000000 1 2.500000 35.588000 53.686647 5.268750 -17142 2 0.000000 -1.000000 2.500000 35.588000 53.686647 5.268750 +17142 2 0.000000 -1 2.500000 35.588000 53.686647 5.268750 17143 2 0.000000 1 2.500000 37.884000 49.709858 5.268750 17144 2 0.000000 -1 2.500000 37.884000 49.709858 5.268750 17145 2 0.000000 1 2.500000 40.180000 51.035454 8.781250 @@ -17163,7 +17163,7 @@ Atoms 17147 2 0.000000 1 2.500000 42.476000 55.012243 8.781250 17148 2 0.000000 -1 2.500000 42.476000 55.012243 8.781250 17149 2 0.000000 1 2.500000 35.588000 53.686647 12.293750 -17150 2 0.000000 -1.000000 2.500000 35.588000 53.686647 12.293750 +17150 2 0.000000 -1 2.500000 35.588000 53.686647 12.293750 17151 2 0.000000 1 2.500000 37.884000 49.709858 12.293750 17152 2 0.000000 -1 2.500000 37.884000 49.709858 12.293750 17153 2 0.000000 1 2.500000 40.180000 51.035454 15.806250 @@ -17171,7 +17171,7 @@ Atoms 17155 2 0.000000 1 2.500000 42.476000 55.012243 15.806250 17156 2 0.000000 -1 2.500000 42.476000 55.012243 15.806250 17157 2 0.000000 1 2.500000 35.588000 53.686647 19.318750 -17158 2 0.000000 -1.000000 2.500000 35.588000 53.686647 19.318750 +17158 2 0.000000 -1 2.500000 35.588000 53.686647 19.318750 17159 2 0.000000 1 2.500000 37.884000 49.709858 19.318750 17160 2 0.000000 -1 2.500000 37.884000 49.709858 19.318750 17161 2 0.000000 1 2.500000 40.180000 51.035454 22.831250 @@ -17179,7 +17179,7 @@ Atoms 17163 2 0.000000 1 2.500000 42.476000 55.012243 22.831250 17164 2 0.000000 -1 2.500000 42.476000 55.012243 22.831250 17165 2 0.000000 1 2.500000 35.588000 53.686647 26.343750 -17166 2 0.000000 -1.000000 2.500000 35.588000 53.686647 26.343750 +17166 2 0.000000 -1 2.500000 35.588000 53.686647 26.343750 17167 2 0.000000 1 2.500000 37.884000 49.709858 26.343750 17168 2 0.000000 -1 2.500000 37.884000 49.709858 26.343750 17169 2 0.000000 1 2.500000 40.180000 51.035454 29.856250 @@ -17187,7 +17187,7 @@ Atoms 17171 2 0.000000 1 2.500000 42.476000 55.012243 29.856250 17172 2 0.000000 -1 2.500000 42.476000 55.012243 29.856250 17173 2 0.000000 1 2.500000 35.588000 53.686647 33.368750 -17174 2 0.000000 -1.000000 2.500000 35.588000 53.686647 33.368750 +17174 2 0.000000 -1 2.500000 35.588000 53.686647 33.368750 17175 2 0.000000 1 2.500000 37.884000 49.709858 33.368750 17176 2 0.000000 -1 2.500000 37.884000 49.709858 33.368750 17177 2 0.000000 1 2.500000 40.180000 51.035454 36.881250 @@ -17195,7 +17195,7 @@ Atoms 17179 2 0.000000 1 2.500000 42.476000 55.012243 36.881250 17180 2 0.000000 -1 2.500000 42.476000 55.012243 36.881250 17181 2 0.000000 1 2.500000 35.588000 53.686647 40.393750 -17182 2 0.000000 -1.000000 2.500000 35.588000 53.686647 40.393750 +17182 2 0.000000 -1 2.500000 35.588000 53.686647 40.393750 17183 2 0.000000 1 2.500000 37.884000 49.709858 40.393750 17184 2 0.000000 -1 2.500000 37.884000 49.709858 40.393750 17185 2 0.000000 1 2.500000 40.180000 51.035454 43.906250 @@ -17203,7 +17203,7 @@ Atoms 17187 2 0.000000 1 2.500000 42.476000 55.012243 43.906250 17188 2 0.000000 -1 2.500000 42.476000 55.012243 43.906250 17189 2 0.000000 1 2.500000 35.588000 53.686647 47.418750 -17190 2 0.000000 -1.000000 2.500000 35.588000 53.686647 47.418750 +17190 2 0.000000 -1 2.500000 35.588000 53.686647 47.418750 17191 2 0.000000 1 2.500000 37.884000 49.709858 47.418750 17192 2 0.000000 -1 2.500000 37.884000 49.709858 47.418750 17193 2 0.000000 1 2.500000 40.180000 51.035454 50.931250 @@ -17211,7 +17211,7 @@ Atoms 17195 2 0.000000 1 2.500000 42.476000 55.012243 50.931250 17196 2 0.000000 -1 2.500000 42.476000 55.012243 50.931250 17197 2 0.000000 1 2.500000 35.588000 53.686647 54.443750 -17198 2 0.000000 -1.000000 2.500000 35.588000 53.686647 54.443750 +17198 2 0.000000 -1 2.500000 35.588000 53.686647 54.443750 17199 2 0.000000 1 2.500000 37.884000 49.709858 54.443750 17200 2 0.000000 -1 2.500000 37.884000 49.709858 54.443750 17201 2 0.000000 1 2.500000 40.180000 51.035454 57.956250 @@ -17219,7 +17219,7 @@ Atoms 17203 2 0.000000 1 2.500000 42.476000 55.012243 57.956250 17204 2 0.000000 -1 2.500000 42.476000 55.012243 57.956250 17205 2 0.000000 1 2.500000 35.588000 53.686647 61.468750 -17206 2 0.000000 -1.000000 2.500000 35.588000 53.686647 61.468750 +17206 2 0.000000 -1 2.500000 35.588000 53.686647 61.468750 17207 2 0.000000 1 2.500000 37.884000 49.709858 61.468750 17208 2 0.000000 -1 2.500000 37.884000 49.709858 61.468750 17209 2 0.000000 1 2.500000 40.180000 58.989032 1.756250 @@ -17227,7 +17227,7 @@ Atoms 17211 2 0.000000 1 2.500000 42.476000 62.965820 1.756250 17212 2 0.000000 -1 2.500000 42.476000 62.965820 1.756250 17213 2 0.000000 1 2.500000 35.588000 61.640224 5.268750 -17214 2 0.000000 -1.000000 2.500000 35.588000 61.640224 5.268750 +17214 2 0.000000 -1 2.500000 35.588000 61.640224 5.268750 17215 2 0.000000 1 2.500000 37.884000 57.663435 5.268750 17216 2 0.000000 -1 2.500000 37.884000 57.663435 5.268750 17217 2 0.000000 1 2.500000 40.180000 58.989032 8.781250 @@ -17235,7 +17235,7 @@ Atoms 17219 2 0.000000 1 2.500000 42.476000 62.965820 8.781250 17220 2 0.000000 -1 2.500000 42.476000 62.965820 8.781250 17221 2 0.000000 1 2.500000 35.588000 61.640224 12.293750 -17222 2 0.000000 -1.000000 2.500000 35.588000 61.640224 12.293750 +17222 2 0.000000 -1 2.500000 35.588000 61.640224 12.293750 17223 2 0.000000 1 2.500000 37.884000 57.663435 12.293750 17224 2 0.000000 -1 2.500000 37.884000 57.663435 12.293750 17225 2 0.000000 1 2.500000 40.180000 58.989032 15.806250 @@ -17243,7 +17243,7 @@ Atoms 17227 2 0.000000 1 2.500000 42.476000 62.965820 15.806250 17228 2 0.000000 -1 2.500000 42.476000 62.965820 15.806250 17229 2 0.000000 1 2.500000 35.588000 61.640224 19.318750 -17230 2 0.000000 -1.000000 2.500000 35.588000 61.640224 19.318750 +17230 2 0.000000 -1 2.500000 35.588000 61.640224 19.318750 17231 2 0.000000 1 2.500000 37.884000 57.663435 19.318750 17232 2 0.000000 -1 2.500000 37.884000 57.663435 19.318750 17233 2 0.000000 1 2.500000 40.180000 58.989032 22.831250 @@ -17251,7 +17251,7 @@ Atoms 17235 2 0.000000 1 2.500000 42.476000 62.965820 22.831250 17236 2 0.000000 -1 2.500000 42.476000 62.965820 22.831250 17237 2 0.000000 1 2.500000 35.588000 61.640224 26.343750 -17238 2 0.000000 -1.000000 2.500000 35.588000 61.640224 26.343750 +17238 2 0.000000 -1 2.500000 35.588000 61.640224 26.343750 17239 2 0.000000 1 2.500000 37.884000 57.663435 26.343750 17240 2 0.000000 -1 2.500000 37.884000 57.663435 26.343750 17241 2 0.000000 1 2.500000 40.180000 58.989032 29.856250 @@ -17259,7 +17259,7 @@ Atoms 17243 2 0.000000 1 2.500000 42.476000 62.965820 29.856250 17244 2 0.000000 -1 2.500000 42.476000 62.965820 29.856250 17245 2 0.000000 1 2.500000 35.588000 61.640224 33.368750 -17246 2 0.000000 -1.000000 2.500000 35.588000 61.640224 33.368750 +17246 2 0.000000 -1 2.500000 35.588000 61.640224 33.368750 17247 2 0.000000 1 2.500000 37.884000 57.663435 33.368750 17248 2 0.000000 -1 2.500000 37.884000 57.663435 33.368750 17249 2 0.000000 1 2.500000 40.180000 58.989032 36.881250 @@ -17267,7 +17267,7 @@ Atoms 17251 2 0.000000 1 2.500000 42.476000 62.965820 36.881250 17252 2 0.000000 -1 2.500000 42.476000 62.965820 36.881250 17253 2 0.000000 1 2.500000 35.588000 61.640224 40.393750 -17254 2 0.000000 -1.000000 2.500000 35.588000 61.640224 40.393750 +17254 2 0.000000 -1 2.500000 35.588000 61.640224 40.393750 17255 2 0.000000 1 2.500000 37.884000 57.663435 40.393750 17256 2 0.000000 -1 2.500000 37.884000 57.663435 40.393750 17257 2 0.000000 1 2.500000 40.180000 58.989032 43.906250 @@ -17275,7 +17275,7 @@ Atoms 17259 2 0.000000 1 2.500000 42.476000 62.965820 43.906250 17260 2 0.000000 -1 2.500000 42.476000 62.965820 43.906250 17261 2 0.000000 1 2.500000 35.588000 61.640224 47.418750 -17262 2 0.000000 -1.000000 2.500000 35.588000 61.640224 47.418750 +17262 2 0.000000 -1 2.500000 35.588000 61.640224 47.418750 17263 2 0.000000 1 2.500000 37.884000 57.663435 47.418750 17264 2 0.000000 -1 2.500000 37.884000 57.663435 47.418750 17265 2 0.000000 1 2.500000 40.180000 58.989032 50.931250 @@ -17283,7 +17283,7 @@ Atoms 17267 2 0.000000 1 2.500000 42.476000 62.965820 50.931250 17268 2 0.000000 -1 2.500000 42.476000 62.965820 50.931250 17269 2 0.000000 1 2.500000 35.588000 61.640224 54.443750 -17270 2 0.000000 -1.000000 2.500000 35.588000 61.640224 54.443750 +17270 2 0.000000 -1 2.500000 35.588000 61.640224 54.443750 17271 2 0.000000 1 2.500000 37.884000 57.663435 54.443750 17272 2 0.000000 -1 2.500000 37.884000 57.663435 54.443750 17273 2 0.000000 1 2.500000 40.180000 58.989032 57.956250 @@ -17291,7 +17291,7 @@ Atoms 17275 2 0.000000 1 2.500000 42.476000 62.965820 57.956250 17276 2 0.000000 -1 2.500000 42.476000 62.965820 57.956250 17277 2 0.000000 1 2.500000 35.588000 61.640224 61.468750 -17278 2 0.000000 -1.000000 2.500000 35.588000 61.640224 61.468750 +17278 2 0.000000 -1 2.500000 35.588000 61.640224 61.468750 17279 2 0.000000 1 2.500000 37.884000 57.663435 61.468750 17280 2 0.000000 -1 2.500000 37.884000 57.663435 61.468750 17281 2 0.000000 1 2.500000 44.772000 3.313991 1.756250 @@ -17299,7 +17299,7 @@ Atoms 17283 2 0.000000 1 2.500000 47.068000 7.290779 1.756250 17284 2 0.000000 -1 2.500000 47.068000 7.290779 1.756250 17285 2 0.000000 1 2.500000 40.180000 5.965183 5.268750 -17286 2 0.000000 -1.000000 2.500000 40.180000 5.965183 5.268750 +17286 2 0.000000 -1 2.500000 40.180000 5.965183 5.268750 17287 2 0.000000 1 2.500000 42.476000 1.988394 5.268750 17288 2 0.000000 -1 2.500000 42.476000 1.988394 5.268750 17289 2 0.000000 1 2.500000 44.772000 3.313991 8.781250 @@ -17307,7 +17307,7 @@ Atoms 17291 2 0.000000 1 2.500000 47.068000 7.290779 8.781250 17292 2 0.000000 -1 2.500000 47.068000 7.290779 8.781250 17293 2 0.000000 1 2.500000 40.180000 5.965183 12.293750 -17294 2 0.000000 -1.000000 2.500000 40.180000 5.965183 12.293750 +17294 2 0.000000 -1 2.500000 40.180000 5.965183 12.293750 17295 2 0.000000 1 2.500000 42.476000 1.988394 12.293750 17296 2 0.000000 -1 2.500000 42.476000 1.988394 12.293750 17297 2 0.000000 1 2.500000 44.772000 3.313991 15.806250 @@ -17315,7 +17315,7 @@ Atoms 17299 2 0.000000 1 2.500000 47.068000 7.290779 15.806250 17300 2 0.000000 -1 2.500000 47.068000 7.290779 15.806250 17301 2 0.000000 1 2.500000 40.180000 5.965183 19.318750 -17302 2 0.000000 -1.000000 2.500000 40.180000 5.965183 19.318750 +17302 2 0.000000 -1 2.500000 40.180000 5.965183 19.318750 17303 2 0.000000 1 2.500000 42.476000 1.988394 19.318750 17304 2 0.000000 -1 2.500000 42.476000 1.988394 19.318750 17305 2 0.000000 1 2.500000 44.772000 3.313991 22.831250 @@ -17323,7 +17323,7 @@ Atoms 17307 2 0.000000 1 2.500000 47.068000 7.290779 22.831250 17308 2 0.000000 -1 2.500000 47.068000 7.290779 22.831250 17309 2 0.000000 1 2.500000 40.180000 5.965183 26.343750 -17310 2 0.000000 -1.000000 2.500000 40.180000 5.965183 26.343750 +17310 2 0.000000 -1 2.500000 40.180000 5.965183 26.343750 17311 2 0.000000 1 2.500000 42.476000 1.988394 26.343750 17312 2 0.000000 -1 2.500000 42.476000 1.988394 26.343750 17313 2 0.000000 1 2.500000 44.772000 3.313991 29.856250 @@ -17331,7 +17331,7 @@ Atoms 17315 2 0.000000 1 2.500000 47.068000 7.290779 29.856250 17316 2 0.000000 -1 2.500000 47.068000 7.290779 29.856250 17317 2 0.000000 1 2.500000 40.180000 5.965183 33.368750 -17318 2 0.000000 -1.000000 2.500000 40.180000 5.965183 33.368750 +17318 2 0.000000 -1 2.500000 40.180000 5.965183 33.368750 17319 2 0.000000 1 2.500000 42.476000 1.988394 33.368750 17320 2 0.000000 -1 2.500000 42.476000 1.988394 33.368750 17321 2 0.000000 1 2.500000 44.772000 3.313991 36.881250 @@ -17339,7 +17339,7 @@ Atoms 17323 2 0.000000 1 2.500000 47.068000 7.290779 36.881250 17324 2 0.000000 -1 2.500000 47.068000 7.290779 36.881250 17325 2 0.000000 1 2.500000 40.180000 5.965183 40.393750 -17326 2 0.000000 -1.000000 2.500000 40.180000 5.965183 40.393750 +17326 2 0.000000 -1 2.500000 40.180000 5.965183 40.393750 17327 2 0.000000 1 2.500000 42.476000 1.988394 40.393750 17328 2 0.000000 -1 2.500000 42.476000 1.988394 40.393750 17329 2 0.000000 1 2.500000 44.772000 3.313991 43.906250 @@ -17347,7 +17347,7 @@ Atoms 17331 2 0.000000 1 2.500000 47.068000 7.290779 43.906250 17332 2 0.000000 -1 2.500000 47.068000 7.290779 43.906250 17333 2 0.000000 1 2.500000 40.180000 5.965183 47.418750 -17334 2 0.000000 -1.000000 2.500000 40.180000 5.965183 47.418750 +17334 2 0.000000 -1 2.500000 40.180000 5.965183 47.418750 17335 2 0.000000 1 2.500000 42.476000 1.988394 47.418750 17336 2 0.000000 -1 2.500000 42.476000 1.988394 47.418750 17337 2 0.000000 1 2.500000 44.772000 3.313991 50.931250 @@ -17355,7 +17355,7 @@ Atoms 17339 2 0.000000 1 2.500000 47.068000 7.290779 50.931250 17340 2 0.000000 -1 2.500000 47.068000 7.290779 50.931250 17341 2 0.000000 1 2.500000 40.180000 5.965183 54.443750 -17342 2 0.000000 -1.000000 2.500000 40.180000 5.965183 54.443750 +17342 2 0.000000 -1 2.500000 40.180000 5.965183 54.443750 17343 2 0.000000 1 2.500000 42.476000 1.988394 54.443750 17344 2 0.000000 -1 2.500000 42.476000 1.988394 54.443750 17345 2 0.000000 1 2.500000 44.772000 3.313991 57.956250 @@ -17363,7 +17363,7 @@ Atoms 17347 2 0.000000 1 2.500000 47.068000 7.290779 57.956250 17348 2 0.000000 -1 2.500000 47.068000 7.290779 57.956250 17349 2 0.000000 1 2.500000 40.180000 5.965183 61.468750 -17350 2 0.000000 -1.000000 2.500000 40.180000 5.965183 61.468750 +17350 2 0.000000 -1 2.500000 40.180000 5.965183 61.468750 17351 2 0.000000 1 2.500000 42.476000 1.988394 61.468750 17352 2 0.000000 -1 2.500000 42.476000 1.988394 61.468750 17353 2 0.000000 1 2.500000 44.772000 11.267568 1.756250 @@ -17371,7 +17371,7 @@ Atoms 17355 2 0.000000 1 2.500000 47.068000 15.244357 1.756250 17356 2 0.000000 -1 2.500000 47.068000 15.244357 1.756250 17357 2 0.000000 1 2.500000 40.180000 13.918760 5.268750 -17358 2 0.000000 -1.000000 2.500000 40.180000 13.918760 5.268750 +17358 2 0.000000 -1 2.500000 40.180000 13.918760 5.268750 17359 2 0.000000 1 2.500000 42.476000 9.941972 5.268750 17360 2 0.000000 -1 2.500000 42.476000 9.941972 5.268750 17361 2 0.000000 1 2.500000 44.772000 11.267568 8.781250 @@ -17379,7 +17379,7 @@ Atoms 17363 2 0.000000 1 2.500000 47.068000 15.244357 8.781250 17364 2 0.000000 -1 2.500000 47.068000 15.244357 8.781250 17365 2 0.000000 1 2.500000 40.180000 13.918760 12.293750 -17366 2 0.000000 -1.000000 2.500000 40.180000 13.918760 12.293750 +17366 2 0.000000 -1 2.500000 40.180000 13.918760 12.293750 17367 2 0.000000 1 2.500000 42.476000 9.941972 12.293750 17368 2 0.000000 -1 2.500000 42.476000 9.941972 12.293750 17369 2 0.000000 1 2.500000 44.772000 11.267568 15.806250 @@ -17387,7 +17387,7 @@ Atoms 17371 2 0.000000 1 2.500000 47.068000 15.244357 15.806250 17372 2 0.000000 -1 2.500000 47.068000 15.244357 15.806250 17373 2 0.000000 1 2.500000 40.180000 13.918760 19.318750 -17374 2 0.000000 -1.000000 2.500000 40.180000 13.918760 19.318750 +17374 2 0.000000 -1 2.500000 40.180000 13.918760 19.318750 17375 2 0.000000 1 2.500000 42.476000 9.941972 19.318750 17376 2 0.000000 -1 2.500000 42.476000 9.941972 19.318750 17377 2 0.000000 1 2.500000 44.772000 11.267568 22.831250 @@ -17395,7 +17395,7 @@ Atoms 17379 2 0.000000 1 2.500000 47.068000 15.244357 22.831250 17380 2 0.000000 -1 2.500000 47.068000 15.244357 22.831250 17381 2 0.000000 1 2.500000 40.180000 13.918760 26.343750 -17382 2 0.000000 -1.000000 2.500000 40.180000 13.918760 26.343750 +17382 2 0.000000 -1 2.500000 40.180000 13.918760 26.343750 17383 2 0.000000 1 2.500000 42.476000 9.941972 26.343750 17384 2 0.000000 -1 2.500000 42.476000 9.941972 26.343750 17385 2 0.000000 1 2.500000 44.772000 11.267568 29.856250 @@ -17403,7 +17403,7 @@ Atoms 17387 2 0.000000 1 2.500000 47.068000 15.244357 29.856250 17388 2 0.000000 -1 2.500000 47.068000 15.244357 29.856250 17389 2 0.000000 1 2.500000 40.180000 13.918760 33.368750 -17390 2 0.000000 -1.000000 2.500000 40.180000 13.918760 33.368750 +17390 2 0.000000 -1 2.500000 40.180000 13.918760 33.368750 17391 2 0.000000 1 2.500000 42.476000 9.941972 33.368750 17392 2 0.000000 -1 2.500000 42.476000 9.941972 33.368750 17393 2 0.000000 1 2.500000 44.772000 11.267568 36.881250 @@ -17411,7 +17411,7 @@ Atoms 17395 2 0.000000 1 2.500000 47.068000 15.244357 36.881250 17396 2 0.000000 -1 2.500000 47.068000 15.244357 36.881250 17397 2 0.000000 1 2.500000 40.180000 13.918760 40.393750 -17398 2 0.000000 -1.000000 2.500000 40.180000 13.918760 40.393750 +17398 2 0.000000 -1 2.500000 40.180000 13.918760 40.393750 17399 2 0.000000 1 2.500000 42.476000 9.941972 40.393750 17400 2 0.000000 -1 2.500000 42.476000 9.941972 40.393750 17401 2 0.000000 1 2.500000 44.772000 11.267568 43.906250 @@ -17419,7 +17419,7 @@ Atoms 17403 2 0.000000 1 2.500000 47.068000 15.244357 43.906250 17404 2 0.000000 -1 2.500000 47.068000 15.244357 43.906250 17405 2 0.000000 1 2.500000 40.180000 13.918760 47.418750 -17406 2 0.000000 -1.000000 2.500000 40.180000 13.918760 47.418750 +17406 2 0.000000 -1 2.500000 40.180000 13.918760 47.418750 17407 2 0.000000 1 2.500000 42.476000 9.941972 47.418750 17408 2 0.000000 -1 2.500000 42.476000 9.941972 47.418750 17409 2 0.000000 1 2.500000 44.772000 11.267568 50.931250 @@ -17427,7 +17427,7 @@ Atoms 17411 2 0.000000 1 2.500000 47.068000 15.244357 50.931250 17412 2 0.000000 -1 2.500000 47.068000 15.244357 50.931250 17413 2 0.000000 1 2.500000 40.180000 13.918760 54.443750 -17414 2 0.000000 -1.000000 2.500000 40.180000 13.918760 54.443750 +17414 2 0.000000 -1 2.500000 40.180000 13.918760 54.443750 17415 2 0.000000 1 2.500000 42.476000 9.941972 54.443750 17416 2 0.000000 -1 2.500000 42.476000 9.941972 54.443750 17417 2 0.000000 1 2.500000 44.772000 11.267568 57.956250 @@ -17435,7 +17435,7 @@ Atoms 17419 2 0.000000 1 2.500000 47.068000 15.244357 57.956250 17420 2 0.000000 -1 2.500000 47.068000 15.244357 57.956250 17421 2 0.000000 1 2.500000 40.180000 13.918760 61.468750 -17422 2 0.000000 -1.000000 2.500000 40.180000 13.918760 61.468750 +17422 2 0.000000 -1 2.500000 40.180000 13.918760 61.468750 17423 2 0.000000 1 2.500000 42.476000 9.941972 61.468750 17424 2 0.000000 -1 2.500000 42.476000 9.941972 61.468750 17425 2 0.000000 1 2.500000 44.772000 19.221145 1.756250 @@ -17443,7 +17443,7 @@ Atoms 17427 2 0.000000 1 2.500000 47.068000 23.197934 1.756250 17428 2 0.000000 -1 2.500000 47.068000 23.197934 1.756250 17429 2 0.000000 1 2.500000 40.180000 21.872338 5.268750 -17430 2 0.000000 -1.000000 2.500000 40.180000 21.872338 5.268750 +17430 2 0.000000 -1 2.500000 40.180000 21.872338 5.268750 17431 2 0.000000 1 2.500000 42.476000 17.895549 5.268750 17432 2 0.000000 -1 2.500000 42.476000 17.895549 5.268750 17433 2 0.000000 1 2.500000 44.772000 19.221145 8.781250 @@ -17451,7 +17451,7 @@ Atoms 17435 2 0.000000 1 2.500000 47.068000 23.197934 8.781250 17436 2 0.000000 -1 2.500000 47.068000 23.197934 8.781250 17437 2 0.000000 1 2.500000 40.180000 21.872338 12.293750 -17438 2 0.000000 -1.000000 2.500000 40.180000 21.872338 12.293750 +17438 2 0.000000 -1 2.500000 40.180000 21.872338 12.293750 17439 2 0.000000 1 2.500000 42.476000 17.895549 12.293750 17440 2 0.000000 -1 2.500000 42.476000 17.895549 12.293750 17441 2 0.000000 1 2.500000 44.772000 19.221145 15.806250 @@ -17459,7 +17459,7 @@ Atoms 17443 2 0.000000 1 2.500000 47.068000 23.197934 15.806250 17444 2 0.000000 -1 2.500000 47.068000 23.197934 15.806250 17445 2 0.000000 1 2.500000 40.180000 21.872338 19.318750 -17446 2 0.000000 -1.000000 2.500000 40.180000 21.872338 19.318750 +17446 2 0.000000 -1 2.500000 40.180000 21.872338 19.318750 17447 2 0.000000 1 2.500000 42.476000 17.895549 19.318750 17448 2 0.000000 -1 2.500000 42.476000 17.895549 19.318750 17449 2 0.000000 1 2.500000 44.772000 19.221145 22.831250 @@ -17467,7 +17467,7 @@ Atoms 17451 2 0.000000 1 2.500000 47.068000 23.197934 22.831250 17452 2 0.000000 -1 2.500000 47.068000 23.197934 22.831250 17453 2 0.000000 1 2.500000 40.180000 21.872338 26.343750 -17454 2 0.000000 -1.000000 2.500000 40.180000 21.872338 26.343750 +17454 2 0.000000 -1 2.500000 40.180000 21.872338 26.343750 17455 2 0.000000 1 2.500000 42.476000 17.895549 26.343750 17456 2 0.000000 -1 2.500000 42.476000 17.895549 26.343750 17457 2 0.000000 1 2.500000 44.772000 19.221145 29.856250 @@ -17475,7 +17475,7 @@ Atoms 17459 2 0.000000 1 2.500000 47.068000 23.197934 29.856250 17460 2 0.000000 -1 2.500000 47.068000 23.197934 29.856250 17461 2 0.000000 1 2.500000 40.180000 21.872338 33.368750 -17462 2 0.000000 -1.000000 2.500000 40.180000 21.872338 33.368750 +17462 2 0.000000 -1 2.500000 40.180000 21.872338 33.368750 17463 2 0.000000 1 2.500000 42.476000 17.895549 33.368750 17464 2 0.000000 -1 2.500000 42.476000 17.895549 33.368750 17465 2 0.000000 1 2.500000 44.772000 19.221145 36.881250 @@ -17483,7 +17483,7 @@ Atoms 17467 2 0.000000 1 2.500000 47.068000 23.197934 36.881250 17468 2 0.000000 -1 2.500000 47.068000 23.197934 36.881250 17469 2 0.000000 1 2.500000 40.180000 21.872338 40.393750 -17470 2 0.000000 -1.000000 2.500000 40.180000 21.872338 40.393750 +17470 2 0.000000 -1 2.500000 40.180000 21.872338 40.393750 17471 2 0.000000 1 2.500000 42.476000 17.895549 40.393750 17472 2 0.000000 -1 2.500000 42.476000 17.895549 40.393750 17473 2 0.000000 1 2.500000 44.772000 19.221145 43.906250 @@ -17491,7 +17491,7 @@ Atoms 17475 2 0.000000 1 2.500000 47.068000 23.197934 43.906250 17476 2 0.000000 -1 2.500000 47.068000 23.197934 43.906250 17477 2 0.000000 1 2.500000 40.180000 21.872338 47.418750 -17478 2 0.000000 -1.000000 2.500000 40.180000 21.872338 47.418750 +17478 2 0.000000 -1 2.500000 40.180000 21.872338 47.418750 17479 2 0.000000 1 2.500000 42.476000 17.895549 47.418750 17480 2 0.000000 -1 2.500000 42.476000 17.895549 47.418750 17481 2 0.000000 1 2.500000 44.772000 19.221145 50.931250 @@ -17499,7 +17499,7 @@ Atoms 17483 2 0.000000 1 2.500000 47.068000 23.197934 50.931250 17484 2 0.000000 -1 2.500000 47.068000 23.197934 50.931250 17485 2 0.000000 1 2.500000 40.180000 21.872338 54.443750 -17486 2 0.000000 -1.000000 2.500000 40.180000 21.872338 54.443750 +17486 2 0.000000 -1 2.500000 40.180000 21.872338 54.443750 17487 2 0.000000 1 2.500000 42.476000 17.895549 54.443750 17488 2 0.000000 -1 2.500000 42.476000 17.895549 54.443750 17489 2 0.000000 1 2.500000 44.772000 19.221145 57.956250 @@ -17507,7 +17507,7 @@ Atoms 17491 2 0.000000 1 2.500000 47.068000 23.197934 57.956250 17492 2 0.000000 -1 2.500000 47.068000 23.197934 57.956250 17493 2 0.000000 1 2.500000 40.180000 21.872338 61.468750 -17494 2 0.000000 -1.000000 2.500000 40.180000 21.872338 61.468750 +17494 2 0.000000 -1 2.500000 40.180000 21.872338 61.468750 17495 2 0.000000 1 2.500000 42.476000 17.895549 61.468750 17496 2 0.000000 -1 2.500000 42.476000 17.895549 61.468750 17497 2 0.000000 1 2.500000 44.772000 27.174722 1.756250 @@ -17515,7 +17515,7 @@ Atoms 17499 2 0.000000 1 2.500000 47.068000 31.151511 1.756250 17500 2 0.000000 -1 2.500000 47.068000 31.151511 1.756250 17501 2 0.000000 1 2.500000 40.180000 29.825915 5.268750 -17502 2 0.000000 -1.000000 2.500000 40.180000 29.825915 5.268750 +17502 2 0.000000 -1 2.500000 40.180000 29.825915 5.268750 17503 2 0.000000 1 2.500000 42.476000 25.849126 5.268750 17504 2 0.000000 -1 2.500000 42.476000 25.849126 5.268750 17505 2 0.000000 1 2.500000 44.772000 27.174722 8.781250 @@ -17523,7 +17523,7 @@ Atoms 17507 2 0.000000 1 2.500000 47.068000 31.151511 8.781250 17508 2 0.000000 -1 2.500000 47.068000 31.151511 8.781250 17509 2 0.000000 1 2.500000 40.180000 29.825915 12.293750 -17510 2 0.000000 -1.000000 2.500000 40.180000 29.825915 12.293750 +17510 2 0.000000 -1 2.500000 40.180000 29.825915 12.293750 17511 2 0.000000 1 2.500000 42.476000 25.849126 12.293750 17512 2 0.000000 -1 2.500000 42.476000 25.849126 12.293750 17513 2 0.000000 1 2.500000 44.772000 27.174722 15.806250 @@ -17531,7 +17531,7 @@ Atoms 17515 2 0.000000 1 2.500000 47.068000 31.151511 15.806250 17516 2 0.000000 -1 2.500000 47.068000 31.151511 15.806250 17517 2 0.000000 1 2.500000 40.180000 29.825915 19.318750 -17518 2 0.000000 -1.000000 2.500000 40.180000 29.825915 19.318750 +17518 2 0.000000 -1 2.500000 40.180000 29.825915 19.318750 17519 2 0.000000 1 2.500000 42.476000 25.849126 19.318750 17520 2 0.000000 -1 2.500000 42.476000 25.849126 19.318750 17521 2 0.000000 1 2.500000 44.772000 27.174722 22.831250 @@ -17539,7 +17539,7 @@ Atoms 17523 2 0.000000 1 2.500000 47.068000 31.151511 22.831250 17524 2 0.000000 -1 2.500000 47.068000 31.151511 22.831250 17525 2 0.000000 1 2.500000 40.180000 29.825915 26.343750 -17526 2 0.000000 -1.000000 2.500000 40.180000 29.825915 26.343750 +17526 2 0.000000 -1 2.500000 40.180000 29.825915 26.343750 17527 2 0.000000 1 2.500000 42.476000 25.849126 26.343750 17528 2 0.000000 -1 2.500000 42.476000 25.849126 26.343750 17529 2 0.000000 1 2.500000 44.772000 27.174722 29.856250 @@ -17547,7 +17547,7 @@ Atoms 17531 2 0.000000 1 2.500000 47.068000 31.151511 29.856250 17532 2 0.000000 -1 2.500000 47.068000 31.151511 29.856250 17533 2 0.000000 1 2.500000 40.180000 29.825915 33.368750 -17534 2 0.000000 -1.000000 2.500000 40.180000 29.825915 33.368750 +17534 2 0.000000 -1 2.500000 40.180000 29.825915 33.368750 17535 2 0.000000 1 2.500000 42.476000 25.849126 33.368750 17536 2 0.000000 -1 2.500000 42.476000 25.849126 33.368750 17537 2 0.000000 1 2.500000 44.772000 27.174722 36.881250 @@ -17555,7 +17555,7 @@ Atoms 17539 2 0.000000 1 2.500000 47.068000 31.151511 36.881250 17540 2 0.000000 -1 2.500000 47.068000 31.151511 36.881250 17541 2 0.000000 1 2.500000 40.180000 29.825915 40.393750 -17542 2 0.000000 -1.000000 2.500000 40.180000 29.825915 40.393750 +17542 2 0.000000 -1 2.500000 40.180000 29.825915 40.393750 17543 2 0.000000 1 2.500000 42.476000 25.849126 40.393750 17544 2 0.000000 -1 2.500000 42.476000 25.849126 40.393750 17545 2 0.000000 1 2.500000 44.772000 27.174722 43.906250 @@ -17563,7 +17563,7 @@ Atoms 17547 2 0.000000 1 2.500000 47.068000 31.151511 43.906250 17548 2 0.000000 -1 2.500000 47.068000 31.151511 43.906250 17549 2 0.000000 1 2.500000 40.180000 29.825915 47.418750 -17550 2 0.000000 -1.000000 2.500000 40.180000 29.825915 47.418750 +17550 2 0.000000 -1 2.500000 40.180000 29.825915 47.418750 17551 2 0.000000 1 2.500000 42.476000 25.849126 47.418750 17552 2 0.000000 -1 2.500000 42.476000 25.849126 47.418750 17553 2 0.000000 1 2.500000 44.772000 27.174722 50.931250 @@ -17571,7 +17571,7 @@ Atoms 17555 2 0.000000 1 2.500000 47.068000 31.151511 50.931250 17556 2 0.000000 -1 2.500000 47.068000 31.151511 50.931250 17557 2 0.000000 1 2.500000 40.180000 29.825915 54.443750 -17558 2 0.000000 -1.000000 2.500000 40.180000 29.825915 54.443750 +17558 2 0.000000 -1 2.500000 40.180000 29.825915 54.443750 17559 2 0.000000 1 2.500000 42.476000 25.849126 54.443750 17560 2 0.000000 -1 2.500000 42.476000 25.849126 54.443750 17561 2 0.000000 1 2.500000 44.772000 27.174722 57.956250 @@ -17579,7 +17579,7 @@ Atoms 17563 2 0.000000 1 2.500000 47.068000 31.151511 57.956250 17564 2 0.000000 -1 2.500000 47.068000 31.151511 57.956250 17565 2 0.000000 1 2.500000 40.180000 29.825915 61.468750 -17566 2 0.000000 -1.000000 2.500000 40.180000 29.825915 61.468750 +17566 2 0.000000 -1 2.500000 40.180000 29.825915 61.468750 17567 2 0.000000 1 2.500000 42.476000 25.849126 61.468750 17568 2 0.000000 -1 2.500000 42.476000 25.849126 61.468750 17569 2 0.000000 1 2.500000 44.772000 35.128300 1.756250 @@ -17587,7 +17587,7 @@ Atoms 17571 2 0.000000 1 2.500000 47.068000 39.105088 1.756250 17572 2 0.000000 -1 2.500000 47.068000 39.105088 1.756250 17573 2 0.000000 1 2.500000 40.180000 37.779492 5.268750 -17574 2 0.000000 -1.000000 2.500000 40.180000 37.779492 5.268750 +17574 2 0.000000 -1 2.500000 40.180000 37.779492 5.268750 17575 2 0.000000 1 2.500000 42.476000 33.802704 5.268750 17576 2 0.000000 -1 2.500000 42.476000 33.802704 5.268750 17577 2 0.000000 1 2.500000 44.772000 35.128300 8.781250 @@ -17595,7 +17595,7 @@ Atoms 17579 2 0.000000 1 2.500000 47.068000 39.105088 8.781250 17580 2 0.000000 -1 2.500000 47.068000 39.105088 8.781250 17581 2 0.000000 1 2.500000 40.180000 37.779492 12.293750 -17582 2 0.000000 -1.000000 2.500000 40.180000 37.779492 12.293750 +17582 2 0.000000 -1 2.500000 40.180000 37.779492 12.293750 17583 2 0.000000 1 2.500000 42.476000 33.802704 12.293750 17584 2 0.000000 -1 2.500000 42.476000 33.802704 12.293750 17585 2 0.000000 1 2.500000 44.772000 35.128300 15.806250 @@ -17603,7 +17603,7 @@ Atoms 17587 2 0.000000 1 2.500000 47.068000 39.105088 15.806250 17588 2 0.000000 -1 2.500000 47.068000 39.105088 15.806250 17589 2 0.000000 1 2.500000 40.180000 37.779492 19.318750 -17590 2 0.000000 -1.000000 2.500000 40.180000 37.779492 19.318750 +17590 2 0.000000 -1 2.500000 40.180000 37.779492 19.318750 17591 2 0.000000 1 2.500000 42.476000 33.802704 19.318750 17592 2 0.000000 -1 2.500000 42.476000 33.802704 19.318750 17593 2 0.000000 1 2.500000 44.772000 35.128300 22.831250 @@ -17611,7 +17611,7 @@ Atoms 17595 2 0.000000 1 2.500000 47.068000 39.105088 22.831250 17596 2 0.000000 -1 2.500000 47.068000 39.105088 22.831250 17597 2 0.000000 1 2.500000 40.180000 37.779492 26.343750 -17598 2 0.000000 -1.000000 2.500000 40.180000 37.779492 26.343750 +17598 2 0.000000 -1 2.500000 40.180000 37.779492 26.343750 17599 2 0.000000 1 2.500000 42.476000 33.802704 26.343750 17600 2 0.000000 -1 2.500000 42.476000 33.802704 26.343750 17601 2 0.000000 1 2.500000 44.772000 35.128300 29.856250 @@ -17619,7 +17619,7 @@ Atoms 17603 2 0.000000 1 2.500000 47.068000 39.105088 29.856250 17604 2 0.000000 -1 2.500000 47.068000 39.105088 29.856250 17605 2 0.000000 1 2.500000 40.180000 37.779492 33.368750 -17606 2 0.000000 -1.000000 2.500000 40.180000 37.779492 33.368750 +17606 2 0.000000 -1 2.500000 40.180000 37.779492 33.368750 17607 2 0.000000 1 2.500000 42.476000 33.802704 33.368750 17608 2 0.000000 -1 2.500000 42.476000 33.802704 33.368750 17609 2 0.000000 1 2.500000 44.772000 35.128300 36.881250 @@ -17627,7 +17627,7 @@ Atoms 17611 2 0.000000 1 2.500000 47.068000 39.105088 36.881250 17612 2 0.000000 -1 2.500000 47.068000 39.105088 36.881250 17613 2 0.000000 1 2.500000 40.180000 37.779492 40.393750 -17614 2 0.000000 -1.000000 2.500000 40.180000 37.779492 40.393750 +17614 2 0.000000 -1 2.500000 40.180000 37.779492 40.393750 17615 2 0.000000 1 2.500000 42.476000 33.802704 40.393750 17616 2 0.000000 -1 2.500000 42.476000 33.802704 40.393750 17617 2 0.000000 1 2.500000 44.772000 35.128300 43.906250 @@ -17635,7 +17635,7 @@ Atoms 17619 2 0.000000 1 2.500000 47.068000 39.105088 43.906250 17620 2 0.000000 -1 2.500000 47.068000 39.105088 43.906250 17621 2 0.000000 1 2.500000 40.180000 37.779492 47.418750 -17622 2 0.000000 -1.000000 2.500000 40.180000 37.779492 47.418750 +17622 2 0.000000 -1 2.500000 40.180000 37.779492 47.418750 17623 2 0.000000 1 2.500000 42.476000 33.802704 47.418750 17624 2 0.000000 -1 2.500000 42.476000 33.802704 47.418750 17625 2 0.000000 1 2.500000 44.772000 35.128300 50.931250 @@ -17643,7 +17643,7 @@ Atoms 17627 2 0.000000 1 2.500000 47.068000 39.105088 50.931250 17628 2 0.000000 -1 2.500000 47.068000 39.105088 50.931250 17629 2 0.000000 1 2.500000 40.180000 37.779492 54.443750 -17630 2 0.000000 -1.000000 2.500000 40.180000 37.779492 54.443750 +17630 2 0.000000 -1 2.500000 40.180000 37.779492 54.443750 17631 2 0.000000 1 2.500000 42.476000 33.802704 54.443750 17632 2 0.000000 -1 2.500000 42.476000 33.802704 54.443750 17633 2 0.000000 1 2.500000 44.772000 35.128300 57.956250 @@ -17651,7 +17651,7 @@ Atoms 17635 2 0.000000 1 2.500000 47.068000 39.105088 57.956250 17636 2 0.000000 -1 2.500000 47.068000 39.105088 57.956250 17637 2 0.000000 1 2.500000 40.180000 37.779492 61.468750 -17638 2 0.000000 -1.000000 2.500000 40.180000 37.779492 61.468750 +17638 2 0.000000 -1 2.500000 40.180000 37.779492 61.468750 17639 2 0.000000 1 2.500000 42.476000 33.802704 61.468750 17640 2 0.000000 -1 2.500000 42.476000 33.802704 61.468750 17641 2 0.000000 1 2.500000 44.772000 43.081877 1.756250 @@ -17659,7 +17659,7 @@ Atoms 17643 2 0.000000 1 2.500000 47.068000 47.058666 1.756250 17644 2 0.000000 -1 2.500000 47.068000 47.058666 1.756250 17645 2 0.000000 1 2.500000 40.180000 45.733070 5.268750 -17646 2 0.000000 -1.000000 2.500000 40.180000 45.733070 5.268750 +17646 2 0.000000 -1 2.500000 40.180000 45.733070 5.268750 17647 2 0.000000 1 2.500000 42.476000 41.756281 5.268750 17648 2 0.000000 -1 2.500000 42.476000 41.756281 5.268750 17649 2 0.000000 1 2.500000 44.772000 43.081877 8.781250 @@ -17667,7 +17667,7 @@ Atoms 17651 2 0.000000 1 2.500000 47.068000 47.058666 8.781250 17652 2 0.000000 -1 2.500000 47.068000 47.058666 8.781250 17653 2 0.000000 1 2.500000 40.180000 45.733070 12.293750 -17654 2 0.000000 -1.000000 2.500000 40.180000 45.733070 12.293750 +17654 2 0.000000 -1 2.500000 40.180000 45.733070 12.293750 17655 2 0.000000 1 2.500000 42.476000 41.756281 12.293750 17656 2 0.000000 -1 2.500000 42.476000 41.756281 12.293750 17657 2 0.000000 1 2.500000 44.772000 43.081877 15.806250 @@ -17675,7 +17675,7 @@ Atoms 17659 2 0.000000 1 2.500000 47.068000 47.058666 15.806250 17660 2 0.000000 -1 2.500000 47.068000 47.058666 15.806250 17661 2 0.000000 1 2.500000 40.180000 45.733070 19.318750 -17662 2 0.000000 -1.000000 2.500000 40.180000 45.733070 19.318750 +17662 2 0.000000 -1 2.500000 40.180000 45.733070 19.318750 17663 2 0.000000 1 2.500000 42.476000 41.756281 19.318750 17664 2 0.000000 -1 2.500000 42.476000 41.756281 19.318750 17665 2 0.000000 1 2.500000 44.772000 43.081877 22.831250 @@ -17683,7 +17683,7 @@ Atoms 17667 2 0.000000 1 2.500000 47.068000 47.058666 22.831250 17668 2 0.000000 -1 2.500000 47.068000 47.058666 22.831250 17669 2 0.000000 1 2.500000 40.180000 45.733070 26.343750 -17670 2 0.000000 -1.000000 2.500000 40.180000 45.733070 26.343750 +17670 2 0.000000 -1 2.500000 40.180000 45.733070 26.343750 17671 2 0.000000 1 2.500000 42.476000 41.756281 26.343750 17672 2 0.000000 -1 2.500000 42.476000 41.756281 26.343750 17673 2 0.000000 1 2.500000 44.772000 43.081877 29.856250 @@ -17691,7 +17691,7 @@ Atoms 17675 2 0.000000 1 2.500000 47.068000 47.058666 29.856250 17676 2 0.000000 -1 2.500000 47.068000 47.058666 29.856250 17677 2 0.000000 1 2.500000 40.180000 45.733070 33.368750 -17678 2 0.000000 -1.000000 2.500000 40.180000 45.733070 33.368750 +17678 2 0.000000 -1 2.500000 40.180000 45.733070 33.368750 17679 2 0.000000 1 2.500000 42.476000 41.756281 33.368750 17680 2 0.000000 -1 2.500000 42.476000 41.756281 33.368750 17681 2 0.000000 1 2.500000 44.772000 43.081877 36.881250 @@ -17699,7 +17699,7 @@ Atoms 17683 2 0.000000 1 2.500000 47.068000 47.058666 36.881250 17684 2 0.000000 -1 2.500000 47.068000 47.058666 36.881250 17685 2 0.000000 1 2.500000 40.180000 45.733070 40.393750 -17686 2 0.000000 -1.000000 2.500000 40.180000 45.733070 40.393750 +17686 2 0.000000 -1 2.500000 40.180000 45.733070 40.393750 17687 2 0.000000 1 2.500000 42.476000 41.756281 40.393750 17688 2 0.000000 -1 2.500000 42.476000 41.756281 40.393750 17689 2 0.000000 1 2.500000 44.772000 43.081877 43.906250 @@ -17707,7 +17707,7 @@ Atoms 17691 2 0.000000 1 2.500000 47.068000 47.058666 43.906250 17692 2 0.000000 -1 2.500000 47.068000 47.058666 43.906250 17693 2 0.000000 1 2.500000 40.180000 45.733070 47.418750 -17694 2 0.000000 -1.000000 2.500000 40.180000 45.733070 47.418750 +17694 2 0.000000 -1 2.500000 40.180000 45.733070 47.418750 17695 2 0.000000 1 2.500000 42.476000 41.756281 47.418750 17696 2 0.000000 -1 2.500000 42.476000 41.756281 47.418750 17697 2 0.000000 1 2.500000 44.772000 43.081877 50.931250 @@ -17715,7 +17715,7 @@ Atoms 17699 2 0.000000 1 2.500000 47.068000 47.058666 50.931250 17700 2 0.000000 -1 2.500000 47.068000 47.058666 50.931250 17701 2 0.000000 1 2.500000 40.180000 45.733070 54.443750 -17702 2 0.000000 -1.000000 2.500000 40.180000 45.733070 54.443750 +17702 2 0.000000 -1 2.500000 40.180000 45.733070 54.443750 17703 2 0.000000 1 2.500000 42.476000 41.756281 54.443750 17704 2 0.000000 -1 2.500000 42.476000 41.756281 54.443750 17705 2 0.000000 1 2.500000 44.772000 43.081877 57.956250 @@ -17723,7 +17723,7 @@ Atoms 17707 2 0.000000 1 2.500000 47.068000 47.058666 57.956250 17708 2 0.000000 -1 2.500000 47.068000 47.058666 57.956250 17709 2 0.000000 1 2.500000 40.180000 45.733070 61.468750 -17710 2 0.000000 -1.000000 2.500000 40.180000 45.733070 61.468750 +17710 2 0.000000 -1 2.500000 40.180000 45.733070 61.468750 17711 2 0.000000 1 2.500000 42.476000 41.756281 61.468750 17712 2 0.000000 -1 2.500000 42.476000 41.756281 61.468750 17713 2 0.000000 1 2.500000 44.772000 51.035454 1.756250 @@ -17731,7 +17731,7 @@ Atoms 17715 2 0.000000 1 2.500000 47.068000 55.012243 1.756250 17716 2 0.000000 -1 2.500000 47.068000 55.012243 1.756250 17717 2 0.000000 1 2.500000 40.180000 53.686647 5.268750 -17718 2 0.000000 -1.000000 2.500000 40.180000 53.686647 5.268750 +17718 2 0.000000 -1 2.500000 40.180000 53.686647 5.268750 17719 2 0.000000 1 2.500000 42.476000 49.709858 5.268750 17720 2 0.000000 -1 2.500000 42.476000 49.709858 5.268750 17721 2 0.000000 1 2.500000 44.772000 51.035454 8.781250 @@ -17739,7 +17739,7 @@ Atoms 17723 2 0.000000 1 2.500000 47.068000 55.012243 8.781250 17724 2 0.000000 -1 2.500000 47.068000 55.012243 8.781250 17725 2 0.000000 1 2.500000 40.180000 53.686647 12.293750 -17726 2 0.000000 -1.000000 2.500000 40.180000 53.686647 12.293750 +17726 2 0.000000 -1 2.500000 40.180000 53.686647 12.293750 17727 2 0.000000 1 2.500000 42.476000 49.709858 12.293750 17728 2 0.000000 -1 2.500000 42.476000 49.709858 12.293750 17729 2 0.000000 1 2.500000 44.772000 51.035454 15.806250 @@ -17747,7 +17747,7 @@ Atoms 17731 2 0.000000 1 2.500000 47.068000 55.012243 15.806250 17732 2 0.000000 -1 2.500000 47.068000 55.012243 15.806250 17733 2 0.000000 1 2.500000 40.180000 53.686647 19.318750 -17734 2 0.000000 -1.000000 2.500000 40.180000 53.686647 19.318750 +17734 2 0.000000 -1 2.500000 40.180000 53.686647 19.318750 17735 2 0.000000 1 2.500000 42.476000 49.709858 19.318750 17736 2 0.000000 -1 2.500000 42.476000 49.709858 19.318750 17737 2 0.000000 1 2.500000 44.772000 51.035454 22.831250 @@ -17755,7 +17755,7 @@ Atoms 17739 2 0.000000 1 2.500000 47.068000 55.012243 22.831250 17740 2 0.000000 -1 2.500000 47.068000 55.012243 22.831250 17741 2 0.000000 1 2.500000 40.180000 53.686647 26.343750 -17742 2 0.000000 -1.000000 2.500000 40.180000 53.686647 26.343750 +17742 2 0.000000 -1 2.500000 40.180000 53.686647 26.343750 17743 2 0.000000 1 2.500000 42.476000 49.709858 26.343750 17744 2 0.000000 -1 2.500000 42.476000 49.709858 26.343750 17745 2 0.000000 1 2.500000 44.772000 51.035454 29.856250 @@ -17763,7 +17763,7 @@ Atoms 17747 2 0.000000 1 2.500000 47.068000 55.012243 29.856250 17748 2 0.000000 -1 2.500000 47.068000 55.012243 29.856250 17749 2 0.000000 1 2.500000 40.180000 53.686647 33.368750 -17750 2 0.000000 -1.000000 2.500000 40.180000 53.686647 33.368750 +17750 2 0.000000 -1 2.500000 40.180000 53.686647 33.368750 17751 2 0.000000 1 2.500000 42.476000 49.709858 33.368750 17752 2 0.000000 -1 2.500000 42.476000 49.709858 33.368750 17753 2 0.000000 1 2.500000 44.772000 51.035454 36.881250 @@ -17771,7 +17771,7 @@ Atoms 17755 2 0.000000 1 2.500000 47.068000 55.012243 36.881250 17756 2 0.000000 -1 2.500000 47.068000 55.012243 36.881250 17757 2 0.000000 1 2.500000 40.180000 53.686647 40.393750 -17758 2 0.000000 -1.000000 2.500000 40.180000 53.686647 40.393750 +17758 2 0.000000 -1 2.500000 40.180000 53.686647 40.393750 17759 2 0.000000 1 2.500000 42.476000 49.709858 40.393750 17760 2 0.000000 -1 2.500000 42.476000 49.709858 40.393750 17761 2 0.000000 1 2.500000 44.772000 51.035454 43.906250 @@ -17779,7 +17779,7 @@ Atoms 17763 2 0.000000 1 2.500000 47.068000 55.012243 43.906250 17764 2 0.000000 -1 2.500000 47.068000 55.012243 43.906250 17765 2 0.000000 1 2.500000 40.180000 53.686647 47.418750 -17766 2 0.000000 -1.000000 2.500000 40.180000 53.686647 47.418750 +17766 2 0.000000 -1 2.500000 40.180000 53.686647 47.418750 17767 2 0.000000 1 2.500000 42.476000 49.709858 47.418750 17768 2 0.000000 -1 2.500000 42.476000 49.709858 47.418750 17769 2 0.000000 1 2.500000 44.772000 51.035454 50.931250 @@ -17787,7 +17787,7 @@ Atoms 17771 2 0.000000 1 2.500000 47.068000 55.012243 50.931250 17772 2 0.000000 -1 2.500000 47.068000 55.012243 50.931250 17773 2 0.000000 1 2.500000 40.180000 53.686647 54.443750 -17774 2 0.000000 -1.000000 2.500000 40.180000 53.686647 54.443750 +17774 2 0.000000 -1 2.500000 40.180000 53.686647 54.443750 17775 2 0.000000 1 2.500000 42.476000 49.709858 54.443750 17776 2 0.000000 -1 2.500000 42.476000 49.709858 54.443750 17777 2 0.000000 1 2.500000 44.772000 51.035454 57.956250 @@ -17795,7 +17795,7 @@ Atoms 17779 2 0.000000 1 2.500000 47.068000 55.012243 57.956250 17780 2 0.000000 -1 2.500000 47.068000 55.012243 57.956250 17781 2 0.000000 1 2.500000 40.180000 53.686647 61.468750 -17782 2 0.000000 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0.000000 -1.000000 2.500000 40.180000 61.640224 12.293750 +17798 2 0.000000 -1 2.500000 40.180000 61.640224 12.293750 17799 2 0.000000 1 2.500000 42.476000 57.663435 12.293750 17800 2 0.000000 -1 2.500000 42.476000 57.663435 12.293750 17801 2 0.000000 1 2.500000 44.772000 58.989032 15.806250 @@ -17819,7 +17819,7 @@ Atoms 17803 2 0.000000 1 2.500000 47.068000 62.965820 15.806250 17804 2 0.000000 -1 2.500000 47.068000 62.965820 15.806250 17805 2 0.000000 1 2.500000 40.180000 61.640224 19.318750 -17806 2 0.000000 -1.000000 2.500000 40.180000 61.640224 19.318750 +17806 2 0.000000 -1 2.500000 40.180000 61.640224 19.318750 17807 2 0.000000 1 2.500000 42.476000 57.663435 19.318750 17808 2 0.000000 -1 2.500000 42.476000 57.663435 19.318750 17809 2 0.000000 1 2.500000 44.772000 58.989032 22.831250 @@ -17827,7 +17827,7 @@ Atoms 17811 2 0.000000 1 2.500000 47.068000 62.965820 22.831250 17812 2 0.000000 -1 2.500000 47.068000 62.965820 22.831250 17813 2 0.000000 1 2.500000 40.180000 61.640224 26.343750 -17814 2 0.000000 -1.000000 2.500000 40.180000 61.640224 26.343750 +17814 2 0.000000 -1 2.500000 40.180000 61.640224 26.343750 17815 2 0.000000 1 2.500000 42.476000 57.663435 26.343750 17816 2 0.000000 -1 2.500000 42.476000 57.663435 26.343750 17817 2 0.000000 1 2.500000 44.772000 58.989032 29.856250 @@ -17835,7 +17835,7 @@ Atoms 17819 2 0.000000 1 2.500000 47.068000 62.965820 29.856250 17820 2 0.000000 -1 2.500000 47.068000 62.965820 29.856250 17821 2 0.000000 1 2.500000 40.180000 61.640224 33.368750 -17822 2 0.000000 -1.000000 2.500000 40.180000 61.640224 33.368750 +17822 2 0.000000 -1 2.500000 40.180000 61.640224 33.368750 17823 2 0.000000 1 2.500000 42.476000 57.663435 33.368750 17824 2 0.000000 -1 2.500000 42.476000 57.663435 33.368750 17825 2 0.000000 1 2.500000 44.772000 58.989032 36.881250 @@ -17843,7 +17843,7 @@ Atoms 17827 2 0.000000 1 2.500000 47.068000 62.965820 36.881250 17828 2 0.000000 -1 2.500000 47.068000 62.965820 36.881250 17829 2 0.000000 1 2.500000 40.180000 61.640224 40.393750 -17830 2 0.000000 -1.000000 2.500000 40.180000 61.640224 40.393750 +17830 2 0.000000 -1 2.500000 40.180000 61.640224 40.393750 17831 2 0.000000 1 2.500000 42.476000 57.663435 40.393750 17832 2 0.000000 -1 2.500000 42.476000 57.663435 40.393750 17833 2 0.000000 1 2.500000 44.772000 58.989032 43.906250 @@ -17851,7 +17851,7 @@ Atoms 17835 2 0.000000 1 2.500000 47.068000 62.965820 43.906250 17836 2 0.000000 -1 2.500000 47.068000 62.965820 43.906250 17837 2 0.000000 1 2.500000 40.180000 61.640224 47.418750 -17838 2 0.000000 -1.000000 2.500000 40.180000 61.640224 47.418750 +17838 2 0.000000 -1 2.500000 40.180000 61.640224 47.418750 17839 2 0.000000 1 2.500000 42.476000 57.663435 47.418750 17840 2 0.000000 -1 2.500000 42.476000 57.663435 47.418750 17841 2 0.000000 1 2.500000 44.772000 58.989032 50.931250 @@ -17859,7 +17859,7 @@ Atoms 17843 2 0.000000 1 2.500000 47.068000 62.965820 50.931250 17844 2 0.000000 -1 2.500000 47.068000 62.965820 50.931250 17845 2 0.000000 1 2.500000 40.180000 61.640224 54.443750 -17846 2 0.000000 -1.000000 2.500000 40.180000 61.640224 54.443750 +17846 2 0.000000 -1 2.500000 40.180000 61.640224 54.443750 17847 2 0.000000 1 2.500000 42.476000 57.663435 54.443750 17848 2 0.000000 -1 2.500000 42.476000 57.663435 54.443750 17849 2 0.000000 1 2.500000 44.772000 58.989032 57.956250 @@ -17867,7 +17867,7 @@ Atoms 17851 2 0.000000 1 2.500000 47.068000 62.965820 57.956250 17852 2 0.000000 -1 2.500000 47.068000 62.965820 57.956250 17853 2 0.000000 1 2.500000 40.180000 61.640224 61.468750 -17854 2 0.000000 -1.000000 2.500000 40.180000 61.640224 61.468750 +17854 2 0.000000 -1 2.500000 40.180000 61.640224 61.468750 17855 2 0.000000 1 2.500000 42.476000 57.663435 61.468750 17856 2 0.000000 -1 2.500000 42.476000 57.663435 61.468750 17857 2 0.000000 1 2.500000 49.364000 3.313991 1.756250 @@ -17875,7 +17875,7 @@ Atoms 17859 2 0.000000 1 2.500000 51.660000 7.290779 1.756250 17860 2 0.000000 -1 2.500000 51.660000 7.290779 1.756250 17861 2 0.000000 1 2.500000 44.772000 5.965183 5.268750 -17862 2 0.000000 -1.000000 2.500000 44.772000 5.965183 5.268750 +17862 2 0.000000 -1 2.500000 44.772000 5.965183 5.268750 17863 2 0.000000 1 2.500000 47.068000 1.988394 5.268750 17864 2 0.000000 -1 2.500000 47.068000 1.988394 5.268750 17865 2 0.000000 1 2.500000 49.364000 3.313991 8.781250 @@ -17883,7 +17883,7 @@ Atoms 17867 2 0.000000 1 2.500000 51.660000 7.290779 8.781250 17868 2 0.000000 -1 2.500000 51.660000 7.290779 8.781250 17869 2 0.000000 1 2.500000 44.772000 5.965183 12.293750 -17870 2 0.000000 -1.000000 2.500000 44.772000 5.965183 12.293750 +17870 2 0.000000 -1 2.500000 44.772000 5.965183 12.293750 17871 2 0.000000 1 2.500000 47.068000 1.988394 12.293750 17872 2 0.000000 -1 2.500000 47.068000 1.988394 12.293750 17873 2 0.000000 1 2.500000 49.364000 3.313991 15.806250 @@ -17891,7 +17891,7 @@ Atoms 17875 2 0.000000 1 2.500000 51.660000 7.290779 15.806250 17876 2 0.000000 -1 2.500000 51.660000 7.290779 15.806250 17877 2 0.000000 1 2.500000 44.772000 5.965183 19.318750 -17878 2 0.000000 -1.000000 2.500000 44.772000 5.965183 19.318750 +17878 2 0.000000 -1 2.500000 44.772000 5.965183 19.318750 17879 2 0.000000 1 2.500000 47.068000 1.988394 19.318750 17880 2 0.000000 -1 2.500000 47.068000 1.988394 19.318750 17881 2 0.000000 1 2.500000 49.364000 3.313991 22.831250 @@ -17899,7 +17899,7 @@ Atoms 17883 2 0.000000 1 2.500000 51.660000 7.290779 22.831250 17884 2 0.000000 -1 2.500000 51.660000 7.290779 22.831250 17885 2 0.000000 1 2.500000 44.772000 5.965183 26.343750 -17886 2 0.000000 -1.000000 2.500000 44.772000 5.965183 26.343750 +17886 2 0.000000 -1 2.500000 44.772000 5.965183 26.343750 17887 2 0.000000 1 2.500000 47.068000 1.988394 26.343750 17888 2 0.000000 -1 2.500000 47.068000 1.988394 26.343750 17889 2 0.000000 1 2.500000 49.364000 3.313991 29.856250 @@ -17907,7 +17907,7 @@ Atoms 17891 2 0.000000 1 2.500000 51.660000 7.290779 29.856250 17892 2 0.000000 -1 2.500000 51.660000 7.290779 29.856250 17893 2 0.000000 1 2.500000 44.772000 5.965183 33.368750 -17894 2 0.000000 -1.000000 2.500000 44.772000 5.965183 33.368750 +17894 2 0.000000 -1 2.500000 44.772000 5.965183 33.368750 17895 2 0.000000 1 2.500000 47.068000 1.988394 33.368750 17896 2 0.000000 -1 2.500000 47.068000 1.988394 33.368750 17897 2 0.000000 1 2.500000 49.364000 3.313991 36.881250 @@ -17915,7 +17915,7 @@ Atoms 17899 2 0.000000 1 2.500000 51.660000 7.290779 36.881250 17900 2 0.000000 -1 2.500000 51.660000 7.290779 36.881250 17901 2 0.000000 1 2.500000 44.772000 5.965183 40.393750 -17902 2 0.000000 -1.000000 2.500000 44.772000 5.965183 40.393750 +17902 2 0.000000 -1 2.500000 44.772000 5.965183 40.393750 17903 2 0.000000 1 2.500000 47.068000 1.988394 40.393750 17904 2 0.000000 -1 2.500000 47.068000 1.988394 40.393750 17905 2 0.000000 1 2.500000 49.364000 3.313991 43.906250 @@ -17923,7 +17923,7 @@ Atoms 17907 2 0.000000 1 2.500000 51.660000 7.290779 43.906250 17908 2 0.000000 -1 2.500000 51.660000 7.290779 43.906250 17909 2 0.000000 1 2.500000 44.772000 5.965183 47.418750 -17910 2 0.000000 -1.000000 2.500000 44.772000 5.965183 47.418750 +17910 2 0.000000 -1 2.500000 44.772000 5.965183 47.418750 17911 2 0.000000 1 2.500000 47.068000 1.988394 47.418750 17912 2 0.000000 -1 2.500000 47.068000 1.988394 47.418750 17913 2 0.000000 1 2.500000 49.364000 3.313991 50.931250 @@ -17931,7 +17931,7 @@ Atoms 17915 2 0.000000 1 2.500000 51.660000 7.290779 50.931250 17916 2 0.000000 -1 2.500000 51.660000 7.290779 50.931250 17917 2 0.000000 1 2.500000 44.772000 5.965183 54.443750 -17918 2 0.000000 -1.000000 2.500000 44.772000 5.965183 54.443750 +17918 2 0.000000 -1 2.500000 44.772000 5.965183 54.443750 17919 2 0.000000 1 2.500000 47.068000 1.988394 54.443750 17920 2 0.000000 -1 2.500000 47.068000 1.988394 54.443750 17921 2 0.000000 1 2.500000 49.364000 3.313991 57.956250 @@ -17939,7 +17939,7 @@ Atoms 17923 2 0.000000 1 2.500000 51.660000 7.290779 57.956250 17924 2 0.000000 -1 2.500000 51.660000 7.290779 57.956250 17925 2 0.000000 1 2.500000 44.772000 5.965183 61.468750 -17926 2 0.000000 -1.000000 2.500000 44.772000 5.965183 61.468750 +17926 2 0.000000 -1 2.500000 44.772000 5.965183 61.468750 17927 2 0.000000 1 2.500000 47.068000 1.988394 61.468750 17928 2 0.000000 -1 2.500000 47.068000 1.988394 61.468750 17929 2 0.000000 1 2.500000 49.364000 11.267568 1.756250 @@ -17947,7 +17947,7 @@ Atoms 17931 2 0.000000 1 2.500000 51.660000 15.244357 1.756250 17932 2 0.000000 -1 2.500000 51.660000 15.244357 1.756250 17933 2 0.000000 1 2.500000 44.772000 13.918760 5.268750 -17934 2 0.000000 -1.000000 2.500000 44.772000 13.918760 5.268750 +17934 2 0.000000 -1 2.500000 44.772000 13.918760 5.268750 17935 2 0.000000 1 2.500000 47.068000 9.941972 5.268750 17936 2 0.000000 -1 2.500000 47.068000 9.941972 5.268750 17937 2 0.000000 1 2.500000 49.364000 11.267568 8.781250 @@ -17955,7 +17955,7 @@ Atoms 17939 2 0.000000 1 2.500000 51.660000 15.244357 8.781250 17940 2 0.000000 -1 2.500000 51.660000 15.244357 8.781250 17941 2 0.000000 1 2.500000 44.772000 13.918760 12.293750 -17942 2 0.000000 -1.000000 2.500000 44.772000 13.918760 12.293750 +17942 2 0.000000 -1 2.500000 44.772000 13.918760 12.293750 17943 2 0.000000 1 2.500000 47.068000 9.941972 12.293750 17944 2 0.000000 -1 2.500000 47.068000 9.941972 12.293750 17945 2 0.000000 1 2.500000 49.364000 11.267568 15.806250 @@ -17963,7 +17963,7 @@ Atoms 17947 2 0.000000 1 2.500000 51.660000 15.244357 15.806250 17948 2 0.000000 -1 2.500000 51.660000 15.244357 15.806250 17949 2 0.000000 1 2.500000 44.772000 13.918760 19.318750 -17950 2 0.000000 -1.000000 2.500000 44.772000 13.918760 19.318750 +17950 2 0.000000 -1 2.500000 44.772000 13.918760 19.318750 17951 2 0.000000 1 2.500000 47.068000 9.941972 19.318750 17952 2 0.000000 -1 2.500000 47.068000 9.941972 19.318750 17953 2 0.000000 1 2.500000 49.364000 11.267568 22.831250 @@ -17971,7 +17971,7 @@ Atoms 17955 2 0.000000 1 2.500000 51.660000 15.244357 22.831250 17956 2 0.000000 -1 2.500000 51.660000 15.244357 22.831250 17957 2 0.000000 1 2.500000 44.772000 13.918760 26.343750 -17958 2 0.000000 -1.000000 2.500000 44.772000 13.918760 26.343750 +17958 2 0.000000 -1 2.500000 44.772000 13.918760 26.343750 17959 2 0.000000 1 2.500000 47.068000 9.941972 26.343750 17960 2 0.000000 -1 2.500000 47.068000 9.941972 26.343750 17961 2 0.000000 1 2.500000 49.364000 11.267568 29.856250 @@ -17979,7 +17979,7 @@ Atoms 17963 2 0.000000 1 2.500000 51.660000 15.244357 29.856250 17964 2 0.000000 -1 2.500000 51.660000 15.244357 29.856250 17965 2 0.000000 1 2.500000 44.772000 13.918760 33.368750 -17966 2 0.000000 -1.000000 2.500000 44.772000 13.918760 33.368750 +17966 2 0.000000 -1 2.500000 44.772000 13.918760 33.368750 17967 2 0.000000 1 2.500000 47.068000 9.941972 33.368750 17968 2 0.000000 -1 2.500000 47.068000 9.941972 33.368750 17969 2 0.000000 1 2.500000 49.364000 11.267568 36.881250 @@ -17987,7 +17987,7 @@ Atoms 17971 2 0.000000 1 2.500000 51.660000 15.244357 36.881250 17972 2 0.000000 -1 2.500000 51.660000 15.244357 36.881250 17973 2 0.000000 1 2.500000 44.772000 13.918760 40.393750 -17974 2 0.000000 -1.000000 2.500000 44.772000 13.918760 40.393750 +17974 2 0.000000 -1 2.500000 44.772000 13.918760 40.393750 17975 2 0.000000 1 2.500000 47.068000 9.941972 40.393750 17976 2 0.000000 -1 2.500000 47.068000 9.941972 40.393750 17977 2 0.000000 1 2.500000 49.364000 11.267568 43.906250 @@ -17995,7 +17995,7 @@ Atoms 17979 2 0.000000 1 2.500000 51.660000 15.244357 43.906250 17980 2 0.000000 -1 2.500000 51.660000 15.244357 43.906250 17981 2 0.000000 1 2.500000 44.772000 13.918760 47.418750 -17982 2 0.000000 -1.000000 2.500000 44.772000 13.918760 47.418750 +17982 2 0.000000 -1 2.500000 44.772000 13.918760 47.418750 17983 2 0.000000 1 2.500000 47.068000 9.941972 47.418750 17984 2 0.000000 -1 2.500000 47.068000 9.941972 47.418750 17985 2 0.000000 1 2.500000 49.364000 11.267568 50.931250 @@ -18003,7 +18003,7 @@ Atoms 17987 2 0.000000 1 2.500000 51.660000 15.244357 50.931250 17988 2 0.000000 -1 2.500000 51.660000 15.244357 50.931250 17989 2 0.000000 1 2.500000 44.772000 13.918760 54.443750 -17990 2 0.000000 -1.000000 2.500000 44.772000 13.918760 54.443750 +17990 2 0.000000 -1 2.500000 44.772000 13.918760 54.443750 17991 2 0.000000 1 2.500000 47.068000 9.941972 54.443750 17992 2 0.000000 -1 2.500000 47.068000 9.941972 54.443750 17993 2 0.000000 1 2.500000 49.364000 11.267568 57.956250 @@ -18011,7 +18011,7 @@ Atoms 17995 2 0.000000 1 2.500000 51.660000 15.244357 57.956250 17996 2 0.000000 -1 2.500000 51.660000 15.244357 57.956250 17997 2 0.000000 1 2.500000 44.772000 13.918760 61.468750 -17998 2 0.000000 -1.000000 2.500000 44.772000 13.918760 61.468750 +17998 2 0.000000 -1 2.500000 44.772000 13.918760 61.468750 17999 2 0.000000 1 2.500000 47.068000 9.941972 61.468750 18000 2 0.000000 -1 2.500000 47.068000 9.941972 61.468750 18001 2 0.000000 1 2.500000 49.364000 19.221145 1.756250 @@ -18019,7 +18019,7 @@ Atoms 18003 2 0.000000 1 2.500000 51.660000 23.197934 1.756250 18004 2 0.000000 -1 2.500000 51.660000 23.197934 1.756250 18005 2 0.000000 1 2.500000 44.772000 21.872338 5.268750 -18006 2 0.000000 -1.000000 2.500000 44.772000 21.872338 5.268750 +18006 2 0.000000 -1 2.500000 44.772000 21.872338 5.268750 18007 2 0.000000 1 2.500000 47.068000 17.895549 5.268750 18008 2 0.000000 -1 2.500000 47.068000 17.895549 5.268750 18009 2 0.000000 1 2.500000 49.364000 19.221145 8.781250 @@ -18027,7 +18027,7 @@ Atoms 18011 2 0.000000 1 2.500000 51.660000 23.197934 8.781250 18012 2 0.000000 -1 2.500000 51.660000 23.197934 8.781250 18013 2 0.000000 1 2.500000 44.772000 21.872338 12.293750 -18014 2 0.000000 -1.000000 2.500000 44.772000 21.872338 12.293750 +18014 2 0.000000 -1 2.500000 44.772000 21.872338 12.293750 18015 2 0.000000 1 2.500000 47.068000 17.895549 12.293750 18016 2 0.000000 -1 2.500000 47.068000 17.895549 12.293750 18017 2 0.000000 1 2.500000 49.364000 19.221145 15.806250 @@ -18035,7 +18035,7 @@ Atoms 18019 2 0.000000 1 2.500000 51.660000 23.197934 15.806250 18020 2 0.000000 -1 2.500000 51.660000 23.197934 15.806250 18021 2 0.000000 1 2.500000 44.772000 21.872338 19.318750 -18022 2 0.000000 -1.000000 2.500000 44.772000 21.872338 19.318750 +18022 2 0.000000 -1 2.500000 44.772000 21.872338 19.318750 18023 2 0.000000 1 2.500000 47.068000 17.895549 19.318750 18024 2 0.000000 -1 2.500000 47.068000 17.895549 19.318750 18025 2 0.000000 1 2.500000 49.364000 19.221145 22.831250 @@ -18043,7 +18043,7 @@ Atoms 18027 2 0.000000 1 2.500000 51.660000 23.197934 22.831250 18028 2 0.000000 -1 2.500000 51.660000 23.197934 22.831250 18029 2 0.000000 1 2.500000 44.772000 21.872338 26.343750 -18030 2 0.000000 -1.000000 2.500000 44.772000 21.872338 26.343750 +18030 2 0.000000 -1 2.500000 44.772000 21.872338 26.343750 18031 2 0.000000 1 2.500000 47.068000 17.895549 26.343750 18032 2 0.000000 -1 2.500000 47.068000 17.895549 26.343750 18033 2 0.000000 1 2.500000 49.364000 19.221145 29.856250 @@ -18051,7 +18051,7 @@ Atoms 18035 2 0.000000 1 2.500000 51.660000 23.197934 29.856250 18036 2 0.000000 -1 2.500000 51.660000 23.197934 29.856250 18037 2 0.000000 1 2.500000 44.772000 21.872338 33.368750 -18038 2 0.000000 -1.000000 2.500000 44.772000 21.872338 33.368750 +18038 2 0.000000 -1 2.500000 44.772000 21.872338 33.368750 18039 2 0.000000 1 2.500000 47.068000 17.895549 33.368750 18040 2 0.000000 -1 2.500000 47.068000 17.895549 33.368750 18041 2 0.000000 1 2.500000 49.364000 19.221145 36.881250 @@ -18059,7 +18059,7 @@ Atoms 18043 2 0.000000 1 2.500000 51.660000 23.197934 36.881250 18044 2 0.000000 -1 2.500000 51.660000 23.197934 36.881250 18045 2 0.000000 1 2.500000 44.772000 21.872338 40.393750 -18046 2 0.000000 -1.000000 2.500000 44.772000 21.872338 40.393750 +18046 2 0.000000 -1 2.500000 44.772000 21.872338 40.393750 18047 2 0.000000 1 2.500000 47.068000 17.895549 40.393750 18048 2 0.000000 -1 2.500000 47.068000 17.895549 40.393750 18049 2 0.000000 1 2.500000 49.364000 19.221145 43.906250 @@ -18067,7 +18067,7 @@ Atoms 18051 2 0.000000 1 2.500000 51.660000 23.197934 43.906250 18052 2 0.000000 -1 2.500000 51.660000 23.197934 43.906250 18053 2 0.000000 1 2.500000 44.772000 21.872338 47.418750 -18054 2 0.000000 -1.000000 2.500000 44.772000 21.872338 47.418750 +18054 2 0.000000 -1 2.500000 44.772000 21.872338 47.418750 18055 2 0.000000 1 2.500000 47.068000 17.895549 47.418750 18056 2 0.000000 -1 2.500000 47.068000 17.895549 47.418750 18057 2 0.000000 1 2.500000 49.364000 19.221145 50.931250 @@ -18075,7 +18075,7 @@ Atoms 18059 2 0.000000 1 2.500000 51.660000 23.197934 50.931250 18060 2 0.000000 -1 2.500000 51.660000 23.197934 50.931250 18061 2 0.000000 1 2.500000 44.772000 21.872338 54.443750 -18062 2 0.000000 -1.000000 2.500000 44.772000 21.872338 54.443750 +18062 2 0.000000 -1 2.500000 44.772000 21.872338 54.443750 18063 2 0.000000 1 2.500000 47.068000 17.895549 54.443750 18064 2 0.000000 -1 2.500000 47.068000 17.895549 54.443750 18065 2 0.000000 1 2.500000 49.364000 19.221145 57.956250 @@ -18083,7 +18083,7 @@ Atoms 18067 2 0.000000 1 2.500000 51.660000 23.197934 57.956250 18068 2 0.000000 -1 2.500000 51.660000 23.197934 57.956250 18069 2 0.000000 1 2.500000 44.772000 21.872338 61.468750 -18070 2 0.000000 -1.000000 2.500000 44.772000 21.872338 61.468750 +18070 2 0.000000 -1 2.500000 44.772000 21.872338 61.468750 18071 2 0.000000 1 2.500000 47.068000 17.895549 61.468750 18072 2 0.000000 -1 2.500000 47.068000 17.895549 61.468750 18073 2 0.000000 1 2.500000 49.364000 27.174722 1.756250 @@ -18091,7 +18091,7 @@ Atoms 18075 2 0.000000 1 2.500000 51.660000 31.151511 1.756250 18076 2 0.000000 -1 2.500000 51.660000 31.151511 1.756250 18077 2 0.000000 1 2.500000 44.772000 29.825915 5.268750 -18078 2 0.000000 -1.000000 2.500000 44.772000 29.825915 5.268750 +18078 2 0.000000 -1 2.500000 44.772000 29.825915 5.268750 18079 2 0.000000 1 2.500000 47.068000 25.849126 5.268750 18080 2 0.000000 -1 2.500000 47.068000 25.849126 5.268750 18081 2 0.000000 1 2.500000 49.364000 27.174722 8.781250 @@ -18099,7 +18099,7 @@ Atoms 18083 2 0.000000 1 2.500000 51.660000 31.151511 8.781250 18084 2 0.000000 -1 2.500000 51.660000 31.151511 8.781250 18085 2 0.000000 1 2.500000 44.772000 29.825915 12.293750 -18086 2 0.000000 -1.000000 2.500000 44.772000 29.825915 12.293750 +18086 2 0.000000 -1 2.500000 44.772000 29.825915 12.293750 18087 2 0.000000 1 2.500000 47.068000 25.849126 12.293750 18088 2 0.000000 -1 2.500000 47.068000 25.849126 12.293750 18089 2 0.000000 1 2.500000 49.364000 27.174722 15.806250 @@ -18107,7 +18107,7 @@ Atoms 18091 2 0.000000 1 2.500000 51.660000 31.151511 15.806250 18092 2 0.000000 -1 2.500000 51.660000 31.151511 15.806250 18093 2 0.000000 1 2.500000 44.772000 29.825915 19.318750 -18094 2 0.000000 -1.000000 2.500000 44.772000 29.825915 19.318750 +18094 2 0.000000 -1 2.500000 44.772000 29.825915 19.318750 18095 2 0.000000 1 2.500000 47.068000 25.849126 19.318750 18096 2 0.000000 -1 2.500000 47.068000 25.849126 19.318750 18097 2 0.000000 1 2.500000 49.364000 27.174722 22.831250 @@ -18115,7 +18115,7 @@ Atoms 18099 2 0.000000 1 2.500000 51.660000 31.151511 22.831250 18100 2 0.000000 -1 2.500000 51.660000 31.151511 22.831250 18101 2 0.000000 1 2.500000 44.772000 29.825915 26.343750 -18102 2 0.000000 -1.000000 2.500000 44.772000 29.825915 26.343750 +18102 2 0.000000 -1 2.500000 44.772000 29.825915 26.343750 18103 2 0.000000 1 2.500000 47.068000 25.849126 26.343750 18104 2 0.000000 -1 2.500000 47.068000 25.849126 26.343750 18105 2 0.000000 1 2.500000 49.364000 27.174722 29.856250 @@ -18123,7 +18123,7 @@ Atoms 18107 2 0.000000 1 2.500000 51.660000 31.151511 29.856250 18108 2 0.000000 -1 2.500000 51.660000 31.151511 29.856250 18109 2 0.000000 1 2.500000 44.772000 29.825915 33.368750 -18110 2 0.000000 -1.000000 2.500000 44.772000 29.825915 33.368750 +18110 2 0.000000 -1 2.500000 44.772000 29.825915 33.368750 18111 2 0.000000 1 2.500000 47.068000 25.849126 33.368750 18112 2 0.000000 -1 2.500000 47.068000 25.849126 33.368750 18113 2 0.000000 1 2.500000 49.364000 27.174722 36.881250 @@ -18131,7 +18131,7 @@ Atoms 18115 2 0.000000 1 2.500000 51.660000 31.151511 36.881250 18116 2 0.000000 -1 2.500000 51.660000 31.151511 36.881250 18117 2 0.000000 1 2.500000 44.772000 29.825915 40.393750 -18118 2 0.000000 -1.000000 2.500000 44.772000 29.825915 40.393750 +18118 2 0.000000 -1 2.500000 44.772000 29.825915 40.393750 18119 2 0.000000 1 2.500000 47.068000 25.849126 40.393750 18120 2 0.000000 -1 2.500000 47.068000 25.849126 40.393750 18121 2 0.000000 1 2.500000 49.364000 27.174722 43.906250 @@ -18139,7 +18139,7 @@ Atoms 18123 2 0.000000 1 2.500000 51.660000 31.151511 43.906250 18124 2 0.000000 -1 2.500000 51.660000 31.151511 43.906250 18125 2 0.000000 1 2.500000 44.772000 29.825915 47.418750 -18126 2 0.000000 -1.000000 2.500000 44.772000 29.825915 47.418750 +18126 2 0.000000 -1 2.500000 44.772000 29.825915 47.418750 18127 2 0.000000 1 2.500000 47.068000 25.849126 47.418750 18128 2 0.000000 -1 2.500000 47.068000 25.849126 47.418750 18129 2 0.000000 1 2.500000 49.364000 27.174722 50.931250 @@ -18147,7 +18147,7 @@ Atoms 18131 2 0.000000 1 2.500000 51.660000 31.151511 50.931250 18132 2 0.000000 -1 2.500000 51.660000 31.151511 50.931250 18133 2 0.000000 1 2.500000 44.772000 29.825915 54.443750 -18134 2 0.000000 -1.000000 2.500000 44.772000 29.825915 54.443750 +18134 2 0.000000 -1 2.500000 44.772000 29.825915 54.443750 18135 2 0.000000 1 2.500000 47.068000 25.849126 54.443750 18136 2 0.000000 -1 2.500000 47.068000 25.849126 54.443750 18137 2 0.000000 1 2.500000 49.364000 27.174722 57.956250 @@ -18155,7 +18155,7 @@ Atoms 18139 2 0.000000 1 2.500000 51.660000 31.151511 57.956250 18140 2 0.000000 -1 2.500000 51.660000 31.151511 57.956250 18141 2 0.000000 1 2.500000 44.772000 29.825915 61.468750 -18142 2 0.000000 -1.000000 2.500000 44.772000 29.825915 61.468750 +18142 2 0.000000 -1 2.500000 44.772000 29.825915 61.468750 18143 2 0.000000 1 2.500000 47.068000 25.849126 61.468750 18144 2 0.000000 -1 2.500000 47.068000 25.849126 61.468750 18145 2 0.000000 1 2.500000 49.364000 35.128300 1.756250 @@ -18163,7 +18163,7 @@ Atoms 18147 2 0.000000 1 2.500000 51.660000 39.105088 1.756250 18148 2 0.000000 -1 2.500000 51.660000 39.105088 1.756250 18149 2 0.000000 1 2.500000 44.772000 37.779492 5.268750 -18150 2 0.000000 -1.000000 2.500000 44.772000 37.779492 5.268750 +18150 2 0.000000 -1 2.500000 44.772000 37.779492 5.268750 18151 2 0.000000 1 2.500000 47.068000 33.802704 5.268750 18152 2 0.000000 -1 2.500000 47.068000 33.802704 5.268750 18153 2 0.000000 1 2.500000 49.364000 35.128300 8.781250 @@ -18171,7 +18171,7 @@ Atoms 18155 2 0.000000 1 2.500000 51.660000 39.105088 8.781250 18156 2 0.000000 -1 2.500000 51.660000 39.105088 8.781250 18157 2 0.000000 1 2.500000 44.772000 37.779492 12.293750 -18158 2 0.000000 -1.000000 2.500000 44.772000 37.779492 12.293750 +18158 2 0.000000 -1 2.500000 44.772000 37.779492 12.293750 18159 2 0.000000 1 2.500000 47.068000 33.802704 12.293750 18160 2 0.000000 -1 2.500000 47.068000 33.802704 12.293750 18161 2 0.000000 1 2.500000 49.364000 35.128300 15.806250 @@ -18179,7 +18179,7 @@ Atoms 18163 2 0.000000 1 2.500000 51.660000 39.105088 15.806250 18164 2 0.000000 -1 2.500000 51.660000 39.105088 15.806250 18165 2 0.000000 1 2.500000 44.772000 37.779492 19.318750 -18166 2 0.000000 -1.000000 2.500000 44.772000 37.779492 19.318750 +18166 2 0.000000 -1 2.500000 44.772000 37.779492 19.318750 18167 2 0.000000 1 2.500000 47.068000 33.802704 19.318750 18168 2 0.000000 -1 2.500000 47.068000 33.802704 19.318750 18169 2 0.000000 1 2.500000 49.364000 35.128300 22.831250 @@ -18187,7 +18187,7 @@ Atoms 18171 2 0.000000 1 2.500000 51.660000 39.105088 22.831250 18172 2 0.000000 -1 2.500000 51.660000 39.105088 22.831250 18173 2 0.000000 1 2.500000 44.772000 37.779492 26.343750 -18174 2 0.000000 -1.000000 2.500000 44.772000 37.779492 26.343750 +18174 2 0.000000 -1 2.500000 44.772000 37.779492 26.343750 18175 2 0.000000 1 2.500000 47.068000 33.802704 26.343750 18176 2 0.000000 -1 2.500000 47.068000 33.802704 26.343750 18177 2 0.000000 1 2.500000 49.364000 35.128300 29.856250 @@ -18195,7 +18195,7 @@ Atoms 18179 2 0.000000 1 2.500000 51.660000 39.105088 29.856250 18180 2 0.000000 -1 2.500000 51.660000 39.105088 29.856250 18181 2 0.000000 1 2.500000 44.772000 37.779492 33.368750 -18182 2 0.000000 -1.000000 2.500000 44.772000 37.779492 33.368750 +18182 2 0.000000 -1 2.500000 44.772000 37.779492 33.368750 18183 2 0.000000 1 2.500000 47.068000 33.802704 33.368750 18184 2 0.000000 -1 2.500000 47.068000 33.802704 33.368750 18185 2 0.000000 1 2.500000 49.364000 35.128300 36.881250 @@ -18203,7 +18203,7 @@ Atoms 18187 2 0.000000 1 2.500000 51.660000 39.105088 36.881250 18188 2 0.000000 -1 2.500000 51.660000 39.105088 36.881250 18189 2 0.000000 1 2.500000 44.772000 37.779492 40.393750 -18190 2 0.000000 -1.000000 2.500000 44.772000 37.779492 40.393750 +18190 2 0.000000 -1 2.500000 44.772000 37.779492 40.393750 18191 2 0.000000 1 2.500000 47.068000 33.802704 40.393750 18192 2 0.000000 -1 2.500000 47.068000 33.802704 40.393750 18193 2 0.000000 1 2.500000 49.364000 35.128300 43.906250 @@ -18211,7 +18211,7 @@ Atoms 18195 2 0.000000 1 2.500000 51.660000 39.105088 43.906250 18196 2 0.000000 -1 2.500000 51.660000 39.105088 43.906250 18197 2 0.000000 1 2.500000 44.772000 37.779492 47.418750 -18198 2 0.000000 -1.000000 2.500000 44.772000 37.779492 47.418750 +18198 2 0.000000 -1 2.500000 44.772000 37.779492 47.418750 18199 2 0.000000 1 2.500000 47.068000 33.802704 47.418750 18200 2 0.000000 -1 2.500000 47.068000 33.802704 47.418750 18201 2 0.000000 1 2.500000 49.364000 35.128300 50.931250 @@ -18219,7 +18219,7 @@ Atoms 18203 2 0.000000 1 2.500000 51.660000 39.105088 50.931250 18204 2 0.000000 -1 2.500000 51.660000 39.105088 50.931250 18205 2 0.000000 1 2.500000 44.772000 37.779492 54.443750 -18206 2 0.000000 -1.000000 2.500000 44.772000 37.779492 54.443750 +18206 2 0.000000 -1 2.500000 44.772000 37.779492 54.443750 18207 2 0.000000 1 2.500000 47.068000 33.802704 54.443750 18208 2 0.000000 -1 2.500000 47.068000 33.802704 54.443750 18209 2 0.000000 1 2.500000 49.364000 35.128300 57.956250 @@ -18227,7 +18227,7 @@ Atoms 18211 2 0.000000 1 2.500000 51.660000 39.105088 57.956250 18212 2 0.000000 -1 2.500000 51.660000 39.105088 57.956250 18213 2 0.000000 1 2.500000 44.772000 37.779492 61.468750 -18214 2 0.000000 -1.000000 2.500000 44.772000 37.779492 61.468750 +18214 2 0.000000 -1 2.500000 44.772000 37.779492 61.468750 18215 2 0.000000 1 2.500000 47.068000 33.802704 61.468750 18216 2 0.000000 -1 2.500000 47.068000 33.802704 61.468750 18217 2 0.000000 1 2.500000 49.364000 43.081877 1.756250 @@ -18235,7 +18235,7 @@ Atoms 18219 2 0.000000 1 2.500000 51.660000 47.058666 1.756250 18220 2 0.000000 -1 2.500000 51.660000 47.058666 1.756250 18221 2 0.000000 1 2.500000 44.772000 45.733070 5.268750 -18222 2 0.000000 -1.000000 2.500000 44.772000 45.733070 5.268750 +18222 2 0.000000 -1 2.500000 44.772000 45.733070 5.268750 18223 2 0.000000 1 2.500000 47.068000 41.756281 5.268750 18224 2 0.000000 -1 2.500000 47.068000 41.756281 5.268750 18225 2 0.000000 1 2.500000 49.364000 43.081877 8.781250 @@ -18243,7 +18243,7 @@ Atoms 18227 2 0.000000 1 2.500000 51.660000 47.058666 8.781250 18228 2 0.000000 -1 2.500000 51.660000 47.058666 8.781250 18229 2 0.000000 1 2.500000 44.772000 45.733070 12.293750 -18230 2 0.000000 -1.000000 2.500000 44.772000 45.733070 12.293750 +18230 2 0.000000 -1 2.500000 44.772000 45.733070 12.293750 18231 2 0.000000 1 2.500000 47.068000 41.756281 12.293750 18232 2 0.000000 -1 2.500000 47.068000 41.756281 12.293750 18233 2 0.000000 1 2.500000 49.364000 43.081877 15.806250 @@ -18251,7 +18251,7 @@ Atoms 18235 2 0.000000 1 2.500000 51.660000 47.058666 15.806250 18236 2 0.000000 -1 2.500000 51.660000 47.058666 15.806250 18237 2 0.000000 1 2.500000 44.772000 45.733070 19.318750 -18238 2 0.000000 -1.000000 2.500000 44.772000 45.733070 19.318750 +18238 2 0.000000 -1 2.500000 44.772000 45.733070 19.318750 18239 2 0.000000 1 2.500000 47.068000 41.756281 19.318750 18240 2 0.000000 -1 2.500000 47.068000 41.756281 19.318750 18241 2 0.000000 1 2.500000 49.364000 43.081877 22.831250 @@ -18259,7 +18259,7 @@ Atoms 18243 2 0.000000 1 2.500000 51.660000 47.058666 22.831250 18244 2 0.000000 -1 2.500000 51.660000 47.058666 22.831250 18245 2 0.000000 1 2.500000 44.772000 45.733070 26.343750 -18246 2 0.000000 -1.000000 2.500000 44.772000 45.733070 26.343750 +18246 2 0.000000 -1 2.500000 44.772000 45.733070 26.343750 18247 2 0.000000 1 2.500000 47.068000 41.756281 26.343750 18248 2 0.000000 -1 2.500000 47.068000 41.756281 26.343750 18249 2 0.000000 1 2.500000 49.364000 43.081877 29.856250 @@ -18267,7 +18267,7 @@ Atoms 18251 2 0.000000 1 2.500000 51.660000 47.058666 29.856250 18252 2 0.000000 -1 2.500000 51.660000 47.058666 29.856250 18253 2 0.000000 1 2.500000 44.772000 45.733070 33.368750 -18254 2 0.000000 -1.000000 2.500000 44.772000 45.733070 33.368750 +18254 2 0.000000 -1 2.500000 44.772000 45.733070 33.368750 18255 2 0.000000 1 2.500000 47.068000 41.756281 33.368750 18256 2 0.000000 -1 2.500000 47.068000 41.756281 33.368750 18257 2 0.000000 1 2.500000 49.364000 43.081877 36.881250 @@ -18275,7 +18275,7 @@ Atoms 18259 2 0.000000 1 2.500000 51.660000 47.058666 36.881250 18260 2 0.000000 -1 2.500000 51.660000 47.058666 36.881250 18261 2 0.000000 1 2.500000 44.772000 45.733070 40.393750 -18262 2 0.000000 -1.000000 2.500000 44.772000 45.733070 40.393750 +18262 2 0.000000 -1 2.500000 44.772000 45.733070 40.393750 18263 2 0.000000 1 2.500000 47.068000 41.756281 40.393750 18264 2 0.000000 -1 2.500000 47.068000 41.756281 40.393750 18265 2 0.000000 1 2.500000 49.364000 43.081877 43.906250 @@ -18283,7 +18283,7 @@ Atoms 18267 2 0.000000 1 2.500000 51.660000 47.058666 43.906250 18268 2 0.000000 -1 2.500000 51.660000 47.058666 43.906250 18269 2 0.000000 1 2.500000 44.772000 45.733070 47.418750 -18270 2 0.000000 -1.000000 2.500000 44.772000 45.733070 47.418750 +18270 2 0.000000 -1 2.500000 44.772000 45.733070 47.418750 18271 2 0.000000 1 2.500000 47.068000 41.756281 47.418750 18272 2 0.000000 -1 2.500000 47.068000 41.756281 47.418750 18273 2 0.000000 1 2.500000 49.364000 43.081877 50.931250 @@ -18291,7 +18291,7 @@ Atoms 18275 2 0.000000 1 2.500000 51.660000 47.058666 50.931250 18276 2 0.000000 -1 2.500000 51.660000 47.058666 50.931250 18277 2 0.000000 1 2.500000 44.772000 45.733070 54.443750 -18278 2 0.000000 -1.000000 2.500000 44.772000 45.733070 54.443750 +18278 2 0.000000 -1 2.500000 44.772000 45.733070 54.443750 18279 2 0.000000 1 2.500000 47.068000 41.756281 54.443750 18280 2 0.000000 -1 2.500000 47.068000 41.756281 54.443750 18281 2 0.000000 1 2.500000 49.364000 43.081877 57.956250 @@ -18299,7 +18299,7 @@ Atoms 18283 2 0.000000 1 2.500000 51.660000 47.058666 57.956250 18284 2 0.000000 -1 2.500000 51.660000 47.058666 57.956250 18285 2 0.000000 1 2.500000 44.772000 45.733070 61.468750 -18286 2 0.000000 -1.000000 2.500000 44.772000 45.733070 61.468750 +18286 2 0.000000 -1 2.500000 44.772000 45.733070 61.468750 18287 2 0.000000 1 2.500000 47.068000 41.756281 61.468750 18288 2 0.000000 -1 2.500000 47.068000 41.756281 61.468750 18289 2 0.000000 1 2.500000 49.364000 51.035454 1.756250 @@ -18307,7 +18307,7 @@ Atoms 18291 2 0.000000 1 2.500000 51.660000 55.012243 1.756250 18292 2 0.000000 -1 2.500000 51.660000 55.012243 1.756250 18293 2 0.000000 1 2.500000 44.772000 53.686647 5.268750 -18294 2 0.000000 -1.000000 2.500000 44.772000 53.686647 5.268750 +18294 2 0.000000 -1 2.500000 44.772000 53.686647 5.268750 18295 2 0.000000 1 2.500000 47.068000 49.709858 5.268750 18296 2 0.000000 -1 2.500000 47.068000 49.709858 5.268750 18297 2 0.000000 1 2.500000 49.364000 51.035454 8.781250 @@ -18315,7 +18315,7 @@ Atoms 18299 2 0.000000 1 2.500000 51.660000 55.012243 8.781250 18300 2 0.000000 -1 2.500000 51.660000 55.012243 8.781250 18301 2 0.000000 1 2.500000 44.772000 53.686647 12.293750 -18302 2 0.000000 -1.000000 2.500000 44.772000 53.686647 12.293750 +18302 2 0.000000 -1 2.500000 44.772000 53.686647 12.293750 18303 2 0.000000 1 2.500000 47.068000 49.709858 12.293750 18304 2 0.000000 -1 2.500000 47.068000 49.709858 12.293750 18305 2 0.000000 1 2.500000 49.364000 51.035454 15.806250 @@ -18323,7 +18323,7 @@ Atoms 18307 2 0.000000 1 2.500000 51.660000 55.012243 15.806250 18308 2 0.000000 -1 2.500000 51.660000 55.012243 15.806250 18309 2 0.000000 1 2.500000 44.772000 53.686647 19.318750 -18310 2 0.000000 -1.000000 2.500000 44.772000 53.686647 19.318750 +18310 2 0.000000 -1 2.500000 44.772000 53.686647 19.318750 18311 2 0.000000 1 2.500000 47.068000 49.709858 19.318750 18312 2 0.000000 -1 2.500000 47.068000 49.709858 19.318750 18313 2 0.000000 1 2.500000 49.364000 51.035454 22.831250 @@ -18331,7 +18331,7 @@ Atoms 18315 2 0.000000 1 2.500000 51.660000 55.012243 22.831250 18316 2 0.000000 -1 2.500000 51.660000 55.012243 22.831250 18317 2 0.000000 1 2.500000 44.772000 53.686647 26.343750 -18318 2 0.000000 -1.000000 2.500000 44.772000 53.686647 26.343750 +18318 2 0.000000 -1 2.500000 44.772000 53.686647 26.343750 18319 2 0.000000 1 2.500000 47.068000 49.709858 26.343750 18320 2 0.000000 -1 2.500000 47.068000 49.709858 26.343750 18321 2 0.000000 1 2.500000 49.364000 51.035454 29.856250 @@ -18339,7 +18339,7 @@ Atoms 18323 2 0.000000 1 2.500000 51.660000 55.012243 29.856250 18324 2 0.000000 -1 2.500000 51.660000 55.012243 29.856250 18325 2 0.000000 1 2.500000 44.772000 53.686647 33.368750 -18326 2 0.000000 -1.000000 2.500000 44.772000 53.686647 33.368750 +18326 2 0.000000 -1 2.500000 44.772000 53.686647 33.368750 18327 2 0.000000 1 2.500000 47.068000 49.709858 33.368750 18328 2 0.000000 -1 2.500000 47.068000 49.709858 33.368750 18329 2 0.000000 1 2.500000 49.364000 51.035454 36.881250 @@ -18347,7 +18347,7 @@ Atoms 18331 2 0.000000 1 2.500000 51.660000 55.012243 36.881250 18332 2 0.000000 -1 2.500000 51.660000 55.012243 36.881250 18333 2 0.000000 1 2.500000 44.772000 53.686647 40.393750 -18334 2 0.000000 -1.000000 2.500000 44.772000 53.686647 40.393750 +18334 2 0.000000 -1 2.500000 44.772000 53.686647 40.393750 18335 2 0.000000 1 2.500000 47.068000 49.709858 40.393750 18336 2 0.000000 -1 2.500000 47.068000 49.709858 40.393750 18337 2 0.000000 1 2.500000 49.364000 51.035454 43.906250 @@ -18355,7 +18355,7 @@ Atoms 18339 2 0.000000 1 2.500000 51.660000 55.012243 43.906250 18340 2 0.000000 -1 2.500000 51.660000 55.012243 43.906250 18341 2 0.000000 1 2.500000 44.772000 53.686647 47.418750 -18342 2 0.000000 -1.000000 2.500000 44.772000 53.686647 47.418750 +18342 2 0.000000 -1 2.500000 44.772000 53.686647 47.418750 18343 2 0.000000 1 2.500000 47.068000 49.709858 47.418750 18344 2 0.000000 -1 2.500000 47.068000 49.709858 47.418750 18345 2 0.000000 1 2.500000 49.364000 51.035454 50.931250 @@ -18363,7 +18363,7 @@ Atoms 18347 2 0.000000 1 2.500000 51.660000 55.012243 50.931250 18348 2 0.000000 -1 2.500000 51.660000 55.012243 50.931250 18349 2 0.000000 1 2.500000 44.772000 53.686647 54.443750 -18350 2 0.000000 -1.000000 2.500000 44.772000 53.686647 54.443750 +18350 2 0.000000 -1 2.500000 44.772000 53.686647 54.443750 18351 2 0.000000 1 2.500000 47.068000 49.709858 54.443750 18352 2 0.000000 -1 2.500000 47.068000 49.709858 54.443750 18353 2 0.000000 1 2.500000 49.364000 51.035454 57.956250 @@ -18371,7 +18371,7 @@ Atoms 18355 2 0.000000 1 2.500000 51.660000 55.012243 57.956250 18356 2 0.000000 -1 2.500000 51.660000 55.012243 57.956250 18357 2 0.000000 1 2.500000 44.772000 53.686647 61.468750 -18358 2 0.000000 -1.000000 2.500000 44.772000 53.686647 61.468750 +18358 2 0.000000 -1 2.500000 44.772000 53.686647 61.468750 18359 2 0.000000 1 2.500000 47.068000 49.709858 61.468750 18360 2 0.000000 -1 2.500000 47.068000 49.709858 61.468750 18361 2 0.000000 1 2.500000 49.364000 58.989032 1.756250 @@ -18379,7 +18379,7 @@ Atoms 18363 2 0.000000 1 2.500000 51.660000 62.965820 1.756250 18364 2 0.000000 -1 2.500000 51.660000 62.965820 1.756250 18365 2 0.000000 1 2.500000 44.772000 61.640224 5.268750 -18366 2 0.000000 -1.000000 2.500000 44.772000 61.640224 5.268750 +18366 2 0.000000 -1 2.500000 44.772000 61.640224 5.268750 18367 2 0.000000 1 2.500000 47.068000 57.663435 5.268750 18368 2 0.000000 -1 2.500000 47.068000 57.663435 5.268750 18369 2 0.000000 1 2.500000 49.364000 58.989032 8.781250 @@ -18387,7 +18387,7 @@ Atoms 18371 2 0.000000 1 2.500000 51.660000 62.965820 8.781250 18372 2 0.000000 -1 2.500000 51.660000 62.965820 8.781250 18373 2 0.000000 1 2.500000 44.772000 61.640224 12.293750 -18374 2 0.000000 -1.000000 2.500000 44.772000 61.640224 12.293750 +18374 2 0.000000 -1 2.500000 44.772000 61.640224 12.293750 18375 2 0.000000 1 2.500000 47.068000 57.663435 12.293750 18376 2 0.000000 -1 2.500000 47.068000 57.663435 12.293750 18377 2 0.000000 1 2.500000 49.364000 58.989032 15.806250 @@ -18395,7 +18395,7 @@ Atoms 18379 2 0.000000 1 2.500000 51.660000 62.965820 15.806250 18380 2 0.000000 -1 2.500000 51.660000 62.965820 15.806250 18381 2 0.000000 1 2.500000 44.772000 61.640224 19.318750 -18382 2 0.000000 -1.000000 2.500000 44.772000 61.640224 19.318750 +18382 2 0.000000 -1 2.500000 44.772000 61.640224 19.318750 18383 2 0.000000 1 2.500000 47.068000 57.663435 19.318750 18384 2 0.000000 -1 2.500000 47.068000 57.663435 19.318750 18385 2 0.000000 1 2.500000 49.364000 58.989032 22.831250 @@ -18403,7 +18403,7 @@ Atoms 18387 2 0.000000 1 2.500000 51.660000 62.965820 22.831250 18388 2 0.000000 -1 2.500000 51.660000 62.965820 22.831250 18389 2 0.000000 1 2.500000 44.772000 61.640224 26.343750 -18390 2 0.000000 -1.000000 2.500000 44.772000 61.640224 26.343750 +18390 2 0.000000 -1 2.500000 44.772000 61.640224 26.343750 18391 2 0.000000 1 2.500000 47.068000 57.663435 26.343750 18392 2 0.000000 -1 2.500000 47.068000 57.663435 26.343750 18393 2 0.000000 1 2.500000 49.364000 58.989032 29.856250 @@ -18411,7 +18411,7 @@ Atoms 18395 2 0.000000 1 2.500000 51.660000 62.965820 29.856250 18396 2 0.000000 -1 2.500000 51.660000 62.965820 29.856250 18397 2 0.000000 1 2.500000 44.772000 61.640224 33.368750 -18398 2 0.000000 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-18414 2 0.000000 -1.000000 2.500000 44.772000 61.640224 47.418750 +18414 2 0.000000 -1 2.500000 44.772000 61.640224 47.418750 18415 2 0.000000 1 2.500000 47.068000 57.663435 47.418750 18416 2 0.000000 -1 2.500000 47.068000 57.663435 47.418750 18417 2 0.000000 1 2.500000 49.364000 58.989032 50.931250 @@ -18435,7 +18435,7 @@ Atoms 18419 2 0.000000 1 2.500000 51.660000 62.965820 50.931250 18420 2 0.000000 -1 2.500000 51.660000 62.965820 50.931250 18421 2 0.000000 1 2.500000 44.772000 61.640224 54.443750 -18422 2 0.000000 -1.000000 2.500000 44.772000 61.640224 54.443750 +18422 2 0.000000 -1 2.500000 44.772000 61.640224 54.443750 18423 2 0.000000 1 2.500000 47.068000 57.663435 54.443750 18424 2 0.000000 -1 2.500000 47.068000 57.663435 54.443750 18425 2 0.000000 1 2.500000 49.364000 58.989032 57.956250 @@ -18443,7 +18443,7 @@ Atoms 18427 2 0.000000 1 2.500000 51.660000 62.965820 57.956250 18428 2 0.000000 -1 2.500000 51.660000 62.965820 57.956250 18429 2 0.000000 1 2.500000 44.772000 61.640224 61.468750 -18430 2 0.000000 -1.000000 2.500000 44.772000 61.640224 61.468750 +18430 2 0.000000 -1 2.500000 44.772000 61.640224 61.468750 18431 2 0.000000 1 2.500000 47.068000 57.663435 61.468750 18432 2 0.000000 -1 2.500000 47.068000 57.663435 61.468750 18433 2 0.000000 1 2.500000 53.956000 3.313991 1.756250 @@ -18451,7 +18451,7 @@ Atoms 18435 2 0.000000 1 2.500000 56.252000 7.290779 1.756250 18436 2 0.000000 -1 2.500000 56.252000 7.290779 1.756250 18437 2 0.000000 1 2.500000 49.364000 5.965183 5.268750 -18438 2 0.000000 -1.000000 2.500000 49.364000 5.965183 5.268750 +18438 2 0.000000 -1 2.500000 49.364000 5.965183 5.268750 18439 2 0.000000 1 2.500000 51.660000 1.988394 5.268750 18440 2 0.000000 -1 2.500000 51.660000 1.988394 5.268750 18441 2 0.000000 1 2.500000 53.956000 3.313991 8.781250 @@ -18459,7 +18459,7 @@ Atoms 18443 2 0.000000 1 2.500000 56.252000 7.290779 8.781250 18444 2 0.000000 -1 2.500000 56.252000 7.290779 8.781250 18445 2 0.000000 1 2.500000 49.364000 5.965183 12.293750 -18446 2 0.000000 -1.000000 2.500000 49.364000 5.965183 12.293750 +18446 2 0.000000 -1 2.500000 49.364000 5.965183 12.293750 18447 2 0.000000 1 2.500000 51.660000 1.988394 12.293750 18448 2 0.000000 -1 2.500000 51.660000 1.988394 12.293750 18449 2 0.000000 1 2.500000 53.956000 3.313991 15.806250 @@ -18467,7 +18467,7 @@ Atoms 18451 2 0.000000 1 2.500000 56.252000 7.290779 15.806250 18452 2 0.000000 -1 2.500000 56.252000 7.290779 15.806250 18453 2 0.000000 1 2.500000 49.364000 5.965183 19.318750 -18454 2 0.000000 -1.000000 2.500000 49.364000 5.965183 19.318750 +18454 2 0.000000 -1 2.500000 49.364000 5.965183 19.318750 18455 2 0.000000 1 2.500000 51.660000 1.988394 19.318750 18456 2 0.000000 -1 2.500000 51.660000 1.988394 19.318750 18457 2 0.000000 1 2.500000 53.956000 3.313991 22.831250 @@ -18475,7 +18475,7 @@ Atoms 18459 2 0.000000 1 2.500000 56.252000 7.290779 22.831250 18460 2 0.000000 -1 2.500000 56.252000 7.290779 22.831250 18461 2 0.000000 1 2.500000 49.364000 5.965183 26.343750 -18462 2 0.000000 -1.000000 2.500000 49.364000 5.965183 26.343750 +18462 2 0.000000 -1 2.500000 49.364000 5.965183 26.343750 18463 2 0.000000 1 2.500000 51.660000 1.988394 26.343750 18464 2 0.000000 -1 2.500000 51.660000 1.988394 26.343750 18465 2 0.000000 1 2.500000 53.956000 3.313991 29.856250 @@ -18483,7 +18483,7 @@ Atoms 18467 2 0.000000 1 2.500000 56.252000 7.290779 29.856250 18468 2 0.000000 -1 2.500000 56.252000 7.290779 29.856250 18469 2 0.000000 1 2.500000 49.364000 5.965183 33.368750 -18470 2 0.000000 -1.000000 2.500000 49.364000 5.965183 33.368750 +18470 2 0.000000 -1 2.500000 49.364000 5.965183 33.368750 18471 2 0.000000 1 2.500000 51.660000 1.988394 33.368750 18472 2 0.000000 -1 2.500000 51.660000 1.988394 33.368750 18473 2 0.000000 1 2.500000 53.956000 3.313991 36.881250 @@ -18491,7 +18491,7 @@ Atoms 18475 2 0.000000 1 2.500000 56.252000 7.290779 36.881250 18476 2 0.000000 -1 2.500000 56.252000 7.290779 36.881250 18477 2 0.000000 1 2.500000 49.364000 5.965183 40.393750 -18478 2 0.000000 -1.000000 2.500000 49.364000 5.965183 40.393750 +18478 2 0.000000 -1 2.500000 49.364000 5.965183 40.393750 18479 2 0.000000 1 2.500000 51.660000 1.988394 40.393750 18480 2 0.000000 -1 2.500000 51.660000 1.988394 40.393750 18481 2 0.000000 1 2.500000 53.956000 3.313991 43.906250 @@ -18499,7 +18499,7 @@ Atoms 18483 2 0.000000 1 2.500000 56.252000 7.290779 43.906250 18484 2 0.000000 -1 2.500000 56.252000 7.290779 43.906250 18485 2 0.000000 1 2.500000 49.364000 5.965183 47.418750 -18486 2 0.000000 -1.000000 2.500000 49.364000 5.965183 47.418750 +18486 2 0.000000 -1 2.500000 49.364000 5.965183 47.418750 18487 2 0.000000 1 2.500000 51.660000 1.988394 47.418750 18488 2 0.000000 -1 2.500000 51.660000 1.988394 47.418750 18489 2 0.000000 1 2.500000 53.956000 3.313991 50.931250 @@ -18507,7 +18507,7 @@ Atoms 18491 2 0.000000 1 2.500000 56.252000 7.290779 50.931250 18492 2 0.000000 -1 2.500000 56.252000 7.290779 50.931250 18493 2 0.000000 1 2.500000 49.364000 5.965183 54.443750 -18494 2 0.000000 -1.000000 2.500000 49.364000 5.965183 54.443750 +18494 2 0.000000 -1 2.500000 49.364000 5.965183 54.443750 18495 2 0.000000 1 2.500000 51.660000 1.988394 54.443750 18496 2 0.000000 -1 2.500000 51.660000 1.988394 54.443750 18497 2 0.000000 1 2.500000 53.956000 3.313991 57.956250 @@ -18515,7 +18515,7 @@ Atoms 18499 2 0.000000 1 2.500000 56.252000 7.290779 57.956250 18500 2 0.000000 -1 2.500000 56.252000 7.290779 57.956250 18501 2 0.000000 1 2.500000 49.364000 5.965183 61.468750 -18502 2 0.000000 -1.000000 2.500000 49.364000 5.965183 61.468750 +18502 2 0.000000 -1 2.500000 49.364000 5.965183 61.468750 18503 2 0.000000 1 2.500000 51.660000 1.988394 61.468750 18504 2 0.000000 -1 2.500000 51.660000 1.988394 61.468750 18505 2 0.000000 1 2.500000 53.956000 11.267568 1.756250 @@ -18523,7 +18523,7 @@ Atoms 18507 2 0.000000 1 2.500000 56.252000 15.244357 1.756250 18508 2 0.000000 -1 2.500000 56.252000 15.244357 1.756250 18509 2 0.000000 1 2.500000 49.364000 13.918760 5.268750 -18510 2 0.000000 -1.000000 2.500000 49.364000 13.918760 5.268750 +18510 2 0.000000 -1 2.500000 49.364000 13.918760 5.268750 18511 2 0.000000 1 2.500000 51.660000 9.941972 5.268750 18512 2 0.000000 -1 2.500000 51.660000 9.941972 5.268750 18513 2 0.000000 1 2.500000 53.956000 11.267568 8.781250 @@ -18531,7 +18531,7 @@ Atoms 18515 2 0.000000 1 2.500000 56.252000 15.244357 8.781250 18516 2 0.000000 -1 2.500000 56.252000 15.244357 8.781250 18517 2 0.000000 1 2.500000 49.364000 13.918760 12.293750 -18518 2 0.000000 -1.000000 2.500000 49.364000 13.918760 12.293750 +18518 2 0.000000 -1 2.500000 49.364000 13.918760 12.293750 18519 2 0.000000 1 2.500000 51.660000 9.941972 12.293750 18520 2 0.000000 -1 2.500000 51.660000 9.941972 12.293750 18521 2 0.000000 1 2.500000 53.956000 11.267568 15.806250 @@ -18539,7 +18539,7 @@ Atoms 18523 2 0.000000 1 2.500000 56.252000 15.244357 15.806250 18524 2 0.000000 -1 2.500000 56.252000 15.244357 15.806250 18525 2 0.000000 1 2.500000 49.364000 13.918760 19.318750 -18526 2 0.000000 -1.000000 2.500000 49.364000 13.918760 19.318750 +18526 2 0.000000 -1 2.500000 49.364000 13.918760 19.318750 18527 2 0.000000 1 2.500000 51.660000 9.941972 19.318750 18528 2 0.000000 -1 2.500000 51.660000 9.941972 19.318750 18529 2 0.000000 1 2.500000 53.956000 11.267568 22.831250 @@ -18547,7 +18547,7 @@ Atoms 18531 2 0.000000 1 2.500000 56.252000 15.244357 22.831250 18532 2 0.000000 -1 2.500000 56.252000 15.244357 22.831250 18533 2 0.000000 1 2.500000 49.364000 13.918760 26.343750 -18534 2 0.000000 -1.000000 2.500000 49.364000 13.918760 26.343750 +18534 2 0.000000 -1 2.500000 49.364000 13.918760 26.343750 18535 2 0.000000 1 2.500000 51.660000 9.941972 26.343750 18536 2 0.000000 -1 2.500000 51.660000 9.941972 26.343750 18537 2 0.000000 1 2.500000 53.956000 11.267568 29.856250 @@ -18555,7 +18555,7 @@ Atoms 18539 2 0.000000 1 2.500000 56.252000 15.244357 29.856250 18540 2 0.000000 -1 2.500000 56.252000 15.244357 29.856250 18541 2 0.000000 1 2.500000 49.364000 13.918760 33.368750 -18542 2 0.000000 -1.000000 2.500000 49.364000 13.918760 33.368750 +18542 2 0.000000 -1 2.500000 49.364000 13.918760 33.368750 18543 2 0.000000 1 2.500000 51.660000 9.941972 33.368750 18544 2 0.000000 -1 2.500000 51.660000 9.941972 33.368750 18545 2 0.000000 1 2.500000 53.956000 11.267568 36.881250 @@ -18563,7 +18563,7 @@ Atoms 18547 2 0.000000 1 2.500000 56.252000 15.244357 36.881250 18548 2 0.000000 -1 2.500000 56.252000 15.244357 36.881250 18549 2 0.000000 1 2.500000 49.364000 13.918760 40.393750 -18550 2 0.000000 -1.000000 2.500000 49.364000 13.918760 40.393750 +18550 2 0.000000 -1 2.500000 49.364000 13.918760 40.393750 18551 2 0.000000 1 2.500000 51.660000 9.941972 40.393750 18552 2 0.000000 -1 2.500000 51.660000 9.941972 40.393750 18553 2 0.000000 1 2.500000 53.956000 11.267568 43.906250 @@ -18571,7 +18571,7 @@ Atoms 18555 2 0.000000 1 2.500000 56.252000 15.244357 43.906250 18556 2 0.000000 -1 2.500000 56.252000 15.244357 43.906250 18557 2 0.000000 1 2.500000 49.364000 13.918760 47.418750 -18558 2 0.000000 -1.000000 2.500000 49.364000 13.918760 47.418750 +18558 2 0.000000 -1 2.500000 49.364000 13.918760 47.418750 18559 2 0.000000 1 2.500000 51.660000 9.941972 47.418750 18560 2 0.000000 -1 2.500000 51.660000 9.941972 47.418750 18561 2 0.000000 1 2.500000 53.956000 11.267568 50.931250 @@ -18579,7 +18579,7 @@ Atoms 18563 2 0.000000 1 2.500000 56.252000 15.244357 50.931250 18564 2 0.000000 -1 2.500000 56.252000 15.244357 50.931250 18565 2 0.000000 1 2.500000 49.364000 13.918760 54.443750 -18566 2 0.000000 -1.000000 2.500000 49.364000 13.918760 54.443750 +18566 2 0.000000 -1 2.500000 49.364000 13.918760 54.443750 18567 2 0.000000 1 2.500000 51.660000 9.941972 54.443750 18568 2 0.000000 -1 2.500000 51.660000 9.941972 54.443750 18569 2 0.000000 1 2.500000 53.956000 11.267568 57.956250 @@ -18587,7 +18587,7 @@ Atoms 18571 2 0.000000 1 2.500000 56.252000 15.244357 57.956250 18572 2 0.000000 -1 2.500000 56.252000 15.244357 57.956250 18573 2 0.000000 1 2.500000 49.364000 13.918760 61.468750 -18574 2 0.000000 -1.000000 2.500000 49.364000 13.918760 61.468750 +18574 2 0.000000 -1 2.500000 49.364000 13.918760 61.468750 18575 2 0.000000 1 2.500000 51.660000 9.941972 61.468750 18576 2 0.000000 -1 2.500000 51.660000 9.941972 61.468750 18577 2 0.000000 1 2.500000 53.956000 19.221145 1.756250 @@ -18595,7 +18595,7 @@ Atoms 18579 2 0.000000 1 2.500000 56.252000 23.197934 1.756250 18580 2 0.000000 -1 2.500000 56.252000 23.197934 1.756250 18581 2 0.000000 1 2.500000 49.364000 21.872338 5.268750 -18582 2 0.000000 -1.000000 2.500000 49.364000 21.872338 5.268750 +18582 2 0.000000 -1 2.500000 49.364000 21.872338 5.268750 18583 2 0.000000 1 2.500000 51.660000 17.895549 5.268750 18584 2 0.000000 -1 2.500000 51.660000 17.895549 5.268750 18585 2 0.000000 1 2.500000 53.956000 19.221145 8.781250 @@ -18603,7 +18603,7 @@ Atoms 18587 2 0.000000 1 2.500000 56.252000 23.197934 8.781250 18588 2 0.000000 -1 2.500000 56.252000 23.197934 8.781250 18589 2 0.000000 1 2.500000 49.364000 21.872338 12.293750 -18590 2 0.000000 -1.000000 2.500000 49.364000 21.872338 12.293750 +18590 2 0.000000 -1 2.500000 49.364000 21.872338 12.293750 18591 2 0.000000 1 2.500000 51.660000 17.895549 12.293750 18592 2 0.000000 -1 2.500000 51.660000 17.895549 12.293750 18593 2 0.000000 1 2.500000 53.956000 19.221145 15.806250 @@ -18611,7 +18611,7 @@ Atoms 18595 2 0.000000 1 2.500000 56.252000 23.197934 15.806250 18596 2 0.000000 -1 2.500000 56.252000 23.197934 15.806250 18597 2 0.000000 1 2.500000 49.364000 21.872338 19.318750 -18598 2 0.000000 -1.000000 2.500000 49.364000 21.872338 19.318750 +18598 2 0.000000 -1 2.500000 49.364000 21.872338 19.318750 18599 2 0.000000 1 2.500000 51.660000 17.895549 19.318750 18600 2 0.000000 -1 2.500000 51.660000 17.895549 19.318750 18601 2 0.000000 1 2.500000 53.956000 19.221145 22.831250 @@ -18619,7 +18619,7 @@ Atoms 18603 2 0.000000 1 2.500000 56.252000 23.197934 22.831250 18604 2 0.000000 -1 2.500000 56.252000 23.197934 22.831250 18605 2 0.000000 1 2.500000 49.364000 21.872338 26.343750 -18606 2 0.000000 -1.000000 2.500000 49.364000 21.872338 26.343750 +18606 2 0.000000 -1 2.500000 49.364000 21.872338 26.343750 18607 2 0.000000 1 2.500000 51.660000 17.895549 26.343750 18608 2 0.000000 -1 2.500000 51.660000 17.895549 26.343750 18609 2 0.000000 1 2.500000 53.956000 19.221145 29.856250 @@ -18627,7 +18627,7 @@ Atoms 18611 2 0.000000 1 2.500000 56.252000 23.197934 29.856250 18612 2 0.000000 -1 2.500000 56.252000 23.197934 29.856250 18613 2 0.000000 1 2.500000 49.364000 21.872338 33.368750 -18614 2 0.000000 -1.000000 2.500000 49.364000 21.872338 33.368750 +18614 2 0.000000 -1 2.500000 49.364000 21.872338 33.368750 18615 2 0.000000 1 2.500000 51.660000 17.895549 33.368750 18616 2 0.000000 -1 2.500000 51.660000 17.895549 33.368750 18617 2 0.000000 1 2.500000 53.956000 19.221145 36.881250 @@ -18635,7 +18635,7 @@ Atoms 18619 2 0.000000 1 2.500000 56.252000 23.197934 36.881250 18620 2 0.000000 -1 2.500000 56.252000 23.197934 36.881250 18621 2 0.000000 1 2.500000 49.364000 21.872338 40.393750 -18622 2 0.000000 -1.000000 2.500000 49.364000 21.872338 40.393750 +18622 2 0.000000 -1 2.500000 49.364000 21.872338 40.393750 18623 2 0.000000 1 2.500000 51.660000 17.895549 40.393750 18624 2 0.000000 -1 2.500000 51.660000 17.895549 40.393750 18625 2 0.000000 1 2.500000 53.956000 19.221145 43.906250 @@ -18643,7 +18643,7 @@ Atoms 18627 2 0.000000 1 2.500000 56.252000 23.197934 43.906250 18628 2 0.000000 -1 2.500000 56.252000 23.197934 43.906250 18629 2 0.000000 1 2.500000 49.364000 21.872338 47.418750 -18630 2 0.000000 -1.000000 2.500000 49.364000 21.872338 47.418750 +18630 2 0.000000 -1 2.500000 49.364000 21.872338 47.418750 18631 2 0.000000 1 2.500000 51.660000 17.895549 47.418750 18632 2 0.000000 -1 2.500000 51.660000 17.895549 47.418750 18633 2 0.000000 1 2.500000 53.956000 19.221145 50.931250 @@ -18651,7 +18651,7 @@ Atoms 18635 2 0.000000 1 2.500000 56.252000 23.197934 50.931250 18636 2 0.000000 -1 2.500000 56.252000 23.197934 50.931250 18637 2 0.000000 1 2.500000 49.364000 21.872338 54.443750 -18638 2 0.000000 -1.000000 2.500000 49.364000 21.872338 54.443750 +18638 2 0.000000 -1 2.500000 49.364000 21.872338 54.443750 18639 2 0.000000 1 2.500000 51.660000 17.895549 54.443750 18640 2 0.000000 -1 2.500000 51.660000 17.895549 54.443750 18641 2 0.000000 1 2.500000 53.956000 19.221145 57.956250 @@ -18659,7 +18659,7 @@ Atoms 18643 2 0.000000 1 2.500000 56.252000 23.197934 57.956250 18644 2 0.000000 -1 2.500000 56.252000 23.197934 57.956250 18645 2 0.000000 1 2.500000 49.364000 21.872338 61.468750 -18646 2 0.000000 -1.000000 2.500000 49.364000 21.872338 61.468750 +18646 2 0.000000 -1 2.500000 49.364000 21.872338 61.468750 18647 2 0.000000 1 2.500000 51.660000 17.895549 61.468750 18648 2 0.000000 -1 2.500000 51.660000 17.895549 61.468750 18649 2 0.000000 1 2.500000 53.956000 27.174722 1.756250 @@ -18667,7 +18667,7 @@ Atoms 18651 2 0.000000 1 2.500000 56.252000 31.151511 1.756250 18652 2 0.000000 -1 2.500000 56.252000 31.151511 1.756250 18653 2 0.000000 1 2.500000 49.364000 29.825915 5.268750 -18654 2 0.000000 -1.000000 2.500000 49.364000 29.825915 5.268750 +18654 2 0.000000 -1 2.500000 49.364000 29.825915 5.268750 18655 2 0.000000 1 2.500000 51.660000 25.849126 5.268750 18656 2 0.000000 -1 2.500000 51.660000 25.849126 5.268750 18657 2 0.000000 1 2.500000 53.956000 27.174722 8.781250 @@ -18675,7 +18675,7 @@ Atoms 18659 2 0.000000 1 2.500000 56.252000 31.151511 8.781250 18660 2 0.000000 -1 2.500000 56.252000 31.151511 8.781250 18661 2 0.000000 1 2.500000 49.364000 29.825915 12.293750 -18662 2 0.000000 -1.000000 2.500000 49.364000 29.825915 12.293750 +18662 2 0.000000 -1 2.500000 49.364000 29.825915 12.293750 18663 2 0.000000 1 2.500000 51.660000 25.849126 12.293750 18664 2 0.000000 -1 2.500000 51.660000 25.849126 12.293750 18665 2 0.000000 1 2.500000 53.956000 27.174722 15.806250 @@ -18683,7 +18683,7 @@ Atoms 18667 2 0.000000 1 2.500000 56.252000 31.151511 15.806250 18668 2 0.000000 -1 2.500000 56.252000 31.151511 15.806250 18669 2 0.000000 1 2.500000 49.364000 29.825915 19.318750 -18670 2 0.000000 -1.000000 2.500000 49.364000 29.825915 19.318750 +18670 2 0.000000 -1 2.500000 49.364000 29.825915 19.318750 18671 2 0.000000 1 2.500000 51.660000 25.849126 19.318750 18672 2 0.000000 -1 2.500000 51.660000 25.849126 19.318750 18673 2 0.000000 1 2.500000 53.956000 27.174722 22.831250 @@ -18691,7 +18691,7 @@ Atoms 18675 2 0.000000 1 2.500000 56.252000 31.151511 22.831250 18676 2 0.000000 -1 2.500000 56.252000 31.151511 22.831250 18677 2 0.000000 1 2.500000 49.364000 29.825915 26.343750 -18678 2 0.000000 -1.000000 2.500000 49.364000 29.825915 26.343750 +18678 2 0.000000 -1 2.500000 49.364000 29.825915 26.343750 18679 2 0.000000 1 2.500000 51.660000 25.849126 26.343750 18680 2 0.000000 -1 2.500000 51.660000 25.849126 26.343750 18681 2 0.000000 1 2.500000 53.956000 27.174722 29.856250 @@ -18699,7 +18699,7 @@ Atoms 18683 2 0.000000 1 2.500000 56.252000 31.151511 29.856250 18684 2 0.000000 -1 2.500000 56.252000 31.151511 29.856250 18685 2 0.000000 1 2.500000 49.364000 29.825915 33.368750 -18686 2 0.000000 -1.000000 2.500000 49.364000 29.825915 33.368750 +18686 2 0.000000 -1 2.500000 49.364000 29.825915 33.368750 18687 2 0.000000 1 2.500000 51.660000 25.849126 33.368750 18688 2 0.000000 -1 2.500000 51.660000 25.849126 33.368750 18689 2 0.000000 1 2.500000 53.956000 27.174722 36.881250 @@ -18707,7 +18707,7 @@ Atoms 18691 2 0.000000 1 2.500000 56.252000 31.151511 36.881250 18692 2 0.000000 -1 2.500000 56.252000 31.151511 36.881250 18693 2 0.000000 1 2.500000 49.364000 29.825915 40.393750 -18694 2 0.000000 -1.000000 2.500000 49.364000 29.825915 40.393750 +18694 2 0.000000 -1 2.500000 49.364000 29.825915 40.393750 18695 2 0.000000 1 2.500000 51.660000 25.849126 40.393750 18696 2 0.000000 -1 2.500000 51.660000 25.849126 40.393750 18697 2 0.000000 1 2.500000 53.956000 27.174722 43.906250 @@ -18715,7 +18715,7 @@ Atoms 18699 2 0.000000 1 2.500000 56.252000 31.151511 43.906250 18700 2 0.000000 -1 2.500000 56.252000 31.151511 43.906250 18701 2 0.000000 1 2.500000 49.364000 29.825915 47.418750 -18702 2 0.000000 -1.000000 2.500000 49.364000 29.825915 47.418750 +18702 2 0.000000 -1 2.500000 49.364000 29.825915 47.418750 18703 2 0.000000 1 2.500000 51.660000 25.849126 47.418750 18704 2 0.000000 -1 2.500000 51.660000 25.849126 47.418750 18705 2 0.000000 1 2.500000 53.956000 27.174722 50.931250 @@ -18723,7 +18723,7 @@ Atoms 18707 2 0.000000 1 2.500000 56.252000 31.151511 50.931250 18708 2 0.000000 -1 2.500000 56.252000 31.151511 50.931250 18709 2 0.000000 1 2.500000 49.364000 29.825915 54.443750 -18710 2 0.000000 -1.000000 2.500000 49.364000 29.825915 54.443750 +18710 2 0.000000 -1 2.500000 49.364000 29.825915 54.443750 18711 2 0.000000 1 2.500000 51.660000 25.849126 54.443750 18712 2 0.000000 -1 2.500000 51.660000 25.849126 54.443750 18713 2 0.000000 1 2.500000 53.956000 27.174722 57.956250 @@ -18731,7 +18731,7 @@ Atoms 18715 2 0.000000 1 2.500000 56.252000 31.151511 57.956250 18716 2 0.000000 -1 2.500000 56.252000 31.151511 57.956250 18717 2 0.000000 1 2.500000 49.364000 29.825915 61.468750 -18718 2 0.000000 -1.000000 2.500000 49.364000 29.825915 61.468750 +18718 2 0.000000 -1 2.500000 49.364000 29.825915 61.468750 18719 2 0.000000 1 2.500000 51.660000 25.849126 61.468750 18720 2 0.000000 -1 2.500000 51.660000 25.849126 61.468750 18721 2 0.000000 1 2.500000 53.956000 35.128300 1.756250 @@ -18739,7 +18739,7 @@ Atoms 18723 2 0.000000 1 2.500000 56.252000 39.105088 1.756250 18724 2 0.000000 -1 2.500000 56.252000 39.105088 1.756250 18725 2 0.000000 1 2.500000 49.364000 37.779492 5.268750 -18726 2 0.000000 -1.000000 2.500000 49.364000 37.779492 5.268750 +18726 2 0.000000 -1 2.500000 49.364000 37.779492 5.268750 18727 2 0.000000 1 2.500000 51.660000 33.802704 5.268750 18728 2 0.000000 -1 2.500000 51.660000 33.802704 5.268750 18729 2 0.000000 1 2.500000 53.956000 35.128300 8.781250 @@ -18747,7 +18747,7 @@ Atoms 18731 2 0.000000 1 2.500000 56.252000 39.105088 8.781250 18732 2 0.000000 -1 2.500000 56.252000 39.105088 8.781250 18733 2 0.000000 1 2.500000 49.364000 37.779492 12.293750 -18734 2 0.000000 -1.000000 2.500000 49.364000 37.779492 12.293750 +18734 2 0.000000 -1 2.500000 49.364000 37.779492 12.293750 18735 2 0.000000 1 2.500000 51.660000 33.802704 12.293750 18736 2 0.000000 -1 2.500000 51.660000 33.802704 12.293750 18737 2 0.000000 1 2.500000 53.956000 35.128300 15.806250 @@ -18755,7 +18755,7 @@ Atoms 18739 2 0.000000 1 2.500000 56.252000 39.105088 15.806250 18740 2 0.000000 -1 2.500000 56.252000 39.105088 15.806250 18741 2 0.000000 1 2.500000 49.364000 37.779492 19.318750 -18742 2 0.000000 -1.000000 2.500000 49.364000 37.779492 19.318750 +18742 2 0.000000 -1 2.500000 49.364000 37.779492 19.318750 18743 2 0.000000 1 2.500000 51.660000 33.802704 19.318750 18744 2 0.000000 -1 2.500000 51.660000 33.802704 19.318750 18745 2 0.000000 1 2.500000 53.956000 35.128300 22.831250 @@ -18763,7 +18763,7 @@ Atoms 18747 2 0.000000 1 2.500000 56.252000 39.105088 22.831250 18748 2 0.000000 -1 2.500000 56.252000 39.105088 22.831250 18749 2 0.000000 1 2.500000 49.364000 37.779492 26.343750 -18750 2 0.000000 -1.000000 2.500000 49.364000 37.779492 26.343750 +18750 2 0.000000 -1 2.500000 49.364000 37.779492 26.343750 18751 2 0.000000 1 2.500000 51.660000 33.802704 26.343750 18752 2 0.000000 -1 2.500000 51.660000 33.802704 26.343750 18753 2 0.000000 1 2.500000 53.956000 35.128300 29.856250 @@ -18771,7 +18771,7 @@ Atoms 18755 2 0.000000 1 2.500000 56.252000 39.105088 29.856250 18756 2 0.000000 -1 2.500000 56.252000 39.105088 29.856250 18757 2 0.000000 1 2.500000 49.364000 37.779492 33.368750 -18758 2 0.000000 -1.000000 2.500000 49.364000 37.779492 33.368750 +18758 2 0.000000 -1 2.500000 49.364000 37.779492 33.368750 18759 2 0.000000 1 2.500000 51.660000 33.802704 33.368750 18760 2 0.000000 -1 2.500000 51.660000 33.802704 33.368750 18761 2 0.000000 1 2.500000 53.956000 35.128300 36.881250 @@ -18779,7 +18779,7 @@ Atoms 18763 2 0.000000 1 2.500000 56.252000 39.105088 36.881250 18764 2 0.000000 -1 2.500000 56.252000 39.105088 36.881250 18765 2 0.000000 1 2.500000 49.364000 37.779492 40.393750 -18766 2 0.000000 -1.000000 2.500000 49.364000 37.779492 40.393750 +18766 2 0.000000 -1 2.500000 49.364000 37.779492 40.393750 18767 2 0.000000 1 2.500000 51.660000 33.802704 40.393750 18768 2 0.000000 -1 2.500000 51.660000 33.802704 40.393750 18769 2 0.000000 1 2.500000 53.956000 35.128300 43.906250 @@ -18787,7 +18787,7 @@ Atoms 18771 2 0.000000 1 2.500000 56.252000 39.105088 43.906250 18772 2 0.000000 -1 2.500000 56.252000 39.105088 43.906250 18773 2 0.000000 1 2.500000 49.364000 37.779492 47.418750 -18774 2 0.000000 -1.000000 2.500000 49.364000 37.779492 47.418750 +18774 2 0.000000 -1 2.500000 49.364000 37.779492 47.418750 18775 2 0.000000 1 2.500000 51.660000 33.802704 47.418750 18776 2 0.000000 -1 2.500000 51.660000 33.802704 47.418750 18777 2 0.000000 1 2.500000 53.956000 35.128300 50.931250 @@ -18795,7 +18795,7 @@ Atoms 18779 2 0.000000 1 2.500000 56.252000 39.105088 50.931250 18780 2 0.000000 -1 2.500000 56.252000 39.105088 50.931250 18781 2 0.000000 1 2.500000 49.364000 37.779492 54.443750 -18782 2 0.000000 -1.000000 2.500000 49.364000 37.779492 54.443750 +18782 2 0.000000 -1 2.500000 49.364000 37.779492 54.443750 18783 2 0.000000 1 2.500000 51.660000 33.802704 54.443750 18784 2 0.000000 -1 2.500000 51.660000 33.802704 54.443750 18785 2 0.000000 1 2.500000 53.956000 35.128300 57.956250 @@ -18803,7 +18803,7 @@ Atoms 18787 2 0.000000 1 2.500000 56.252000 39.105088 57.956250 18788 2 0.000000 -1 2.500000 56.252000 39.105088 57.956250 18789 2 0.000000 1 2.500000 49.364000 37.779492 61.468750 -18790 2 0.000000 -1.000000 2.500000 49.364000 37.779492 61.468750 +18790 2 0.000000 -1 2.500000 49.364000 37.779492 61.468750 18791 2 0.000000 1 2.500000 51.660000 33.802704 61.468750 18792 2 0.000000 -1 2.500000 51.660000 33.802704 61.468750 18793 2 0.000000 1 2.500000 53.956000 43.081877 1.756250 @@ -18811,7 +18811,7 @@ Atoms 18795 2 0.000000 1 2.500000 56.252000 47.058666 1.756250 18796 2 0.000000 -1 2.500000 56.252000 47.058666 1.756250 18797 2 0.000000 1 2.500000 49.364000 45.733070 5.268750 -18798 2 0.000000 -1.000000 2.500000 49.364000 45.733070 5.268750 +18798 2 0.000000 -1 2.500000 49.364000 45.733070 5.268750 18799 2 0.000000 1 2.500000 51.660000 41.756281 5.268750 18800 2 0.000000 -1 2.500000 51.660000 41.756281 5.268750 18801 2 0.000000 1 2.500000 53.956000 43.081877 8.781250 @@ -18819,7 +18819,7 @@ Atoms 18803 2 0.000000 1 2.500000 56.252000 47.058666 8.781250 18804 2 0.000000 -1 2.500000 56.252000 47.058666 8.781250 18805 2 0.000000 1 2.500000 49.364000 45.733070 12.293750 -18806 2 0.000000 -1.000000 2.500000 49.364000 45.733070 12.293750 +18806 2 0.000000 -1 2.500000 49.364000 45.733070 12.293750 18807 2 0.000000 1 2.500000 51.660000 41.756281 12.293750 18808 2 0.000000 -1 2.500000 51.660000 41.756281 12.293750 18809 2 0.000000 1 2.500000 53.956000 43.081877 15.806250 @@ -18827,7 +18827,7 @@ Atoms 18811 2 0.000000 1 2.500000 56.252000 47.058666 15.806250 18812 2 0.000000 -1 2.500000 56.252000 47.058666 15.806250 18813 2 0.000000 1 2.500000 49.364000 45.733070 19.318750 -18814 2 0.000000 -1.000000 2.500000 49.364000 45.733070 19.318750 +18814 2 0.000000 -1 2.500000 49.364000 45.733070 19.318750 18815 2 0.000000 1 2.500000 51.660000 41.756281 19.318750 18816 2 0.000000 -1 2.500000 51.660000 41.756281 19.318750 18817 2 0.000000 1 2.500000 53.956000 43.081877 22.831250 @@ -18835,7 +18835,7 @@ Atoms 18819 2 0.000000 1 2.500000 56.252000 47.058666 22.831250 18820 2 0.000000 -1 2.500000 56.252000 47.058666 22.831250 18821 2 0.000000 1 2.500000 49.364000 45.733070 26.343750 -18822 2 0.000000 -1.000000 2.500000 49.364000 45.733070 26.343750 +18822 2 0.000000 -1 2.500000 49.364000 45.733070 26.343750 18823 2 0.000000 1 2.500000 51.660000 41.756281 26.343750 18824 2 0.000000 -1 2.500000 51.660000 41.756281 26.343750 18825 2 0.000000 1 2.500000 53.956000 43.081877 29.856250 @@ -18843,7 +18843,7 @@ Atoms 18827 2 0.000000 1 2.500000 56.252000 47.058666 29.856250 18828 2 0.000000 -1 2.500000 56.252000 47.058666 29.856250 18829 2 0.000000 1 2.500000 49.364000 45.733070 33.368750 -18830 2 0.000000 -1.000000 2.500000 49.364000 45.733070 33.368750 +18830 2 0.000000 -1 2.500000 49.364000 45.733070 33.368750 18831 2 0.000000 1 2.500000 51.660000 41.756281 33.368750 18832 2 0.000000 -1 2.500000 51.660000 41.756281 33.368750 18833 2 0.000000 1 2.500000 53.956000 43.081877 36.881250 @@ -18851,7 +18851,7 @@ Atoms 18835 2 0.000000 1 2.500000 56.252000 47.058666 36.881250 18836 2 0.000000 -1 2.500000 56.252000 47.058666 36.881250 18837 2 0.000000 1 2.500000 49.364000 45.733070 40.393750 -18838 2 0.000000 -1.000000 2.500000 49.364000 45.733070 40.393750 +18838 2 0.000000 -1 2.500000 49.364000 45.733070 40.393750 18839 2 0.000000 1 2.500000 51.660000 41.756281 40.393750 18840 2 0.000000 -1 2.500000 51.660000 41.756281 40.393750 18841 2 0.000000 1 2.500000 53.956000 43.081877 43.906250 @@ -18859,7 +18859,7 @@ Atoms 18843 2 0.000000 1 2.500000 56.252000 47.058666 43.906250 18844 2 0.000000 -1 2.500000 56.252000 47.058666 43.906250 18845 2 0.000000 1 2.500000 49.364000 45.733070 47.418750 -18846 2 0.000000 -1.000000 2.500000 49.364000 45.733070 47.418750 +18846 2 0.000000 -1 2.500000 49.364000 45.733070 47.418750 18847 2 0.000000 1 2.500000 51.660000 41.756281 47.418750 18848 2 0.000000 -1 2.500000 51.660000 41.756281 47.418750 18849 2 0.000000 1 2.500000 53.956000 43.081877 50.931250 @@ -18867,7 +18867,7 @@ Atoms 18851 2 0.000000 1 2.500000 56.252000 47.058666 50.931250 18852 2 0.000000 -1 2.500000 56.252000 47.058666 50.931250 18853 2 0.000000 1 2.500000 49.364000 45.733070 54.443750 -18854 2 0.000000 -1.000000 2.500000 49.364000 45.733070 54.443750 +18854 2 0.000000 -1 2.500000 49.364000 45.733070 54.443750 18855 2 0.000000 1 2.500000 51.660000 41.756281 54.443750 18856 2 0.000000 -1 2.500000 51.660000 41.756281 54.443750 18857 2 0.000000 1 2.500000 53.956000 43.081877 57.956250 @@ -18875,7 +18875,7 @@ Atoms 18859 2 0.000000 1 2.500000 56.252000 47.058666 57.956250 18860 2 0.000000 -1 2.500000 56.252000 47.058666 57.956250 18861 2 0.000000 1 2.500000 49.364000 45.733070 61.468750 -18862 2 0.000000 -1.000000 2.500000 49.364000 45.733070 61.468750 +18862 2 0.000000 -1 2.500000 49.364000 45.733070 61.468750 18863 2 0.000000 1 2.500000 51.660000 41.756281 61.468750 18864 2 0.000000 -1 2.500000 51.660000 41.756281 61.468750 18865 2 0.000000 1 2.500000 53.956000 51.035454 1.756250 @@ -18883,7 +18883,7 @@ Atoms 18867 2 0.000000 1 2.500000 56.252000 55.012243 1.756250 18868 2 0.000000 -1 2.500000 56.252000 55.012243 1.756250 18869 2 0.000000 1 2.500000 49.364000 53.686647 5.268750 -18870 2 0.000000 -1.000000 2.500000 49.364000 53.686647 5.268750 +18870 2 0.000000 -1 2.500000 49.364000 53.686647 5.268750 18871 2 0.000000 1 2.500000 51.660000 49.709858 5.268750 18872 2 0.000000 -1 2.500000 51.660000 49.709858 5.268750 18873 2 0.000000 1 2.500000 53.956000 51.035454 8.781250 @@ -18891,7 +18891,7 @@ Atoms 18875 2 0.000000 1 2.500000 56.252000 55.012243 8.781250 18876 2 0.000000 -1 2.500000 56.252000 55.012243 8.781250 18877 2 0.000000 1 2.500000 49.364000 53.686647 12.293750 -18878 2 0.000000 -1.000000 2.500000 49.364000 53.686647 12.293750 +18878 2 0.000000 -1 2.500000 49.364000 53.686647 12.293750 18879 2 0.000000 1 2.500000 51.660000 49.709858 12.293750 18880 2 0.000000 -1 2.500000 51.660000 49.709858 12.293750 18881 2 0.000000 1 2.500000 53.956000 51.035454 15.806250 @@ -18899,7 +18899,7 @@ Atoms 18883 2 0.000000 1 2.500000 56.252000 55.012243 15.806250 18884 2 0.000000 -1 2.500000 56.252000 55.012243 15.806250 18885 2 0.000000 1 2.500000 49.364000 53.686647 19.318750 -18886 2 0.000000 -1.000000 2.500000 49.364000 53.686647 19.318750 +18886 2 0.000000 -1 2.500000 49.364000 53.686647 19.318750 18887 2 0.000000 1 2.500000 51.660000 49.709858 19.318750 18888 2 0.000000 -1 2.500000 51.660000 49.709858 19.318750 18889 2 0.000000 1 2.500000 53.956000 51.035454 22.831250 @@ -18907,7 +18907,7 @@ Atoms 18891 2 0.000000 1 2.500000 56.252000 55.012243 22.831250 18892 2 0.000000 -1 2.500000 56.252000 55.012243 22.831250 18893 2 0.000000 1 2.500000 49.364000 53.686647 26.343750 -18894 2 0.000000 -1.000000 2.500000 49.364000 53.686647 26.343750 +18894 2 0.000000 -1 2.500000 49.364000 53.686647 26.343750 18895 2 0.000000 1 2.500000 51.660000 49.709858 26.343750 18896 2 0.000000 -1 2.500000 51.660000 49.709858 26.343750 18897 2 0.000000 1 2.500000 53.956000 51.035454 29.856250 @@ -18915,7 +18915,7 @@ Atoms 18899 2 0.000000 1 2.500000 56.252000 55.012243 29.856250 18900 2 0.000000 -1 2.500000 56.252000 55.012243 29.856250 18901 2 0.000000 1 2.500000 49.364000 53.686647 33.368750 -18902 2 0.000000 -1.000000 2.500000 49.364000 53.686647 33.368750 +18902 2 0.000000 -1 2.500000 49.364000 53.686647 33.368750 18903 2 0.000000 1 2.500000 51.660000 49.709858 33.368750 18904 2 0.000000 -1 2.500000 51.660000 49.709858 33.368750 18905 2 0.000000 1 2.500000 53.956000 51.035454 36.881250 @@ -18923,7 +18923,7 @@ Atoms 18907 2 0.000000 1 2.500000 56.252000 55.012243 36.881250 18908 2 0.000000 -1 2.500000 56.252000 55.012243 36.881250 18909 2 0.000000 1 2.500000 49.364000 53.686647 40.393750 -18910 2 0.000000 -1.000000 2.500000 49.364000 53.686647 40.393750 +18910 2 0.000000 -1 2.500000 49.364000 53.686647 40.393750 18911 2 0.000000 1 2.500000 51.660000 49.709858 40.393750 18912 2 0.000000 -1 2.500000 51.660000 49.709858 40.393750 18913 2 0.000000 1 2.500000 53.956000 51.035454 43.906250 @@ -18931,7 +18931,7 @@ Atoms 18915 2 0.000000 1 2.500000 56.252000 55.012243 43.906250 18916 2 0.000000 -1 2.500000 56.252000 55.012243 43.906250 18917 2 0.000000 1 2.500000 49.364000 53.686647 47.418750 -18918 2 0.000000 -1.000000 2.500000 49.364000 53.686647 47.418750 +18918 2 0.000000 -1 2.500000 49.364000 53.686647 47.418750 18919 2 0.000000 1 2.500000 51.660000 49.709858 47.418750 18920 2 0.000000 -1 2.500000 51.660000 49.709858 47.418750 18921 2 0.000000 1 2.500000 53.956000 51.035454 50.931250 @@ -18939,7 +18939,7 @@ Atoms 18923 2 0.000000 1 2.500000 56.252000 55.012243 50.931250 18924 2 0.000000 -1 2.500000 56.252000 55.012243 50.931250 18925 2 0.000000 1 2.500000 49.364000 53.686647 54.443750 -18926 2 0.000000 -1.000000 2.500000 49.364000 53.686647 54.443750 +18926 2 0.000000 -1 2.500000 49.364000 53.686647 54.443750 18927 2 0.000000 1 2.500000 51.660000 49.709858 54.443750 18928 2 0.000000 -1 2.500000 51.660000 49.709858 54.443750 18929 2 0.000000 1 2.500000 53.956000 51.035454 57.956250 @@ -18947,7 +18947,7 @@ Atoms 18931 2 0.000000 1 2.500000 56.252000 55.012243 57.956250 18932 2 0.000000 -1 2.500000 56.252000 55.012243 57.956250 18933 2 0.000000 1 2.500000 49.364000 53.686647 61.468750 -18934 2 0.000000 -1.000000 2.500000 49.364000 53.686647 61.468750 +18934 2 0.000000 -1 2.500000 49.364000 53.686647 61.468750 18935 2 0.000000 1 2.500000 51.660000 49.709858 61.468750 18936 2 0.000000 -1 2.500000 51.660000 49.709858 61.468750 18937 2 0.000000 1 2.500000 53.956000 58.989032 1.756250 @@ -18955,7 +18955,7 @@ Atoms 18939 2 0.000000 1 2.500000 56.252000 62.965820 1.756250 18940 2 0.000000 -1 2.500000 56.252000 62.965820 1.756250 18941 2 0.000000 1 2.500000 49.364000 61.640224 5.268750 -18942 2 0.000000 -1.000000 2.500000 49.364000 61.640224 5.268750 +18942 2 0.000000 -1 2.500000 49.364000 61.640224 5.268750 18943 2 0.000000 1 2.500000 51.660000 57.663435 5.268750 18944 2 0.000000 -1 2.500000 51.660000 57.663435 5.268750 18945 2 0.000000 1 2.500000 53.956000 58.989032 8.781250 @@ -18963,7 +18963,7 @@ Atoms 18947 2 0.000000 1 2.500000 56.252000 62.965820 8.781250 18948 2 0.000000 -1 2.500000 56.252000 62.965820 8.781250 18949 2 0.000000 1 2.500000 49.364000 61.640224 12.293750 -18950 2 0.000000 -1.000000 2.500000 49.364000 61.640224 12.293750 +18950 2 0.000000 -1 2.500000 49.364000 61.640224 12.293750 18951 2 0.000000 1 2.500000 51.660000 57.663435 12.293750 18952 2 0.000000 -1 2.500000 51.660000 57.663435 12.293750 18953 2 0.000000 1 2.500000 53.956000 58.989032 15.806250 @@ -18971,7 +18971,7 @@ Atoms 18955 2 0.000000 1 2.500000 56.252000 62.965820 15.806250 18956 2 0.000000 -1 2.500000 56.252000 62.965820 15.806250 18957 2 0.000000 1 2.500000 49.364000 61.640224 19.318750 -18958 2 0.000000 -1.000000 2.500000 49.364000 61.640224 19.318750 +18958 2 0.000000 -1 2.500000 49.364000 61.640224 19.318750 18959 2 0.000000 1 2.500000 51.660000 57.663435 19.318750 18960 2 0.000000 -1 2.500000 51.660000 57.663435 19.318750 18961 2 0.000000 1 2.500000 53.956000 58.989032 22.831250 @@ -18979,7 +18979,7 @@ Atoms 18963 2 0.000000 1 2.500000 56.252000 62.965820 22.831250 18964 2 0.000000 -1 2.500000 56.252000 62.965820 22.831250 18965 2 0.000000 1 2.500000 49.364000 61.640224 26.343750 -18966 2 0.000000 -1.000000 2.500000 49.364000 61.640224 26.343750 +18966 2 0.000000 -1 2.500000 49.364000 61.640224 26.343750 18967 2 0.000000 1 2.500000 51.660000 57.663435 26.343750 18968 2 0.000000 -1 2.500000 51.660000 57.663435 26.343750 18969 2 0.000000 1 2.500000 53.956000 58.989032 29.856250 @@ -18987,7 +18987,7 @@ Atoms 18971 2 0.000000 1 2.500000 56.252000 62.965820 29.856250 18972 2 0.000000 -1 2.500000 56.252000 62.965820 29.856250 18973 2 0.000000 1 2.500000 49.364000 61.640224 33.368750 -18974 2 0.000000 -1.000000 2.500000 49.364000 61.640224 33.368750 +18974 2 0.000000 -1 2.500000 49.364000 61.640224 33.368750 18975 2 0.000000 1 2.500000 51.660000 57.663435 33.368750 18976 2 0.000000 -1 2.500000 51.660000 57.663435 33.368750 18977 2 0.000000 1 2.500000 53.956000 58.989032 36.881250 @@ -18995,7 +18995,7 @@ Atoms 18979 2 0.000000 1 2.500000 56.252000 62.965820 36.881250 18980 2 0.000000 -1 2.500000 56.252000 62.965820 36.881250 18981 2 0.000000 1 2.500000 49.364000 61.640224 40.393750 -18982 2 0.000000 -1.000000 2.500000 49.364000 61.640224 40.393750 +18982 2 0.000000 -1 2.500000 49.364000 61.640224 40.393750 18983 2 0.000000 1 2.500000 51.660000 57.663435 40.393750 18984 2 0.000000 -1 2.500000 51.660000 57.663435 40.393750 18985 2 0.000000 1 2.500000 53.956000 58.989032 43.906250 @@ -19003,7 +19003,7 @@ Atoms 18987 2 0.000000 1 2.500000 56.252000 62.965820 43.906250 18988 2 0.000000 -1 2.500000 56.252000 62.965820 43.906250 18989 2 0.000000 1 2.500000 49.364000 61.640224 47.418750 -18990 2 0.000000 -1.000000 2.500000 49.364000 61.640224 47.418750 +18990 2 0.000000 -1 2.500000 49.364000 61.640224 47.418750 18991 2 0.000000 1 2.500000 51.660000 57.663435 47.418750 18992 2 0.000000 -1 2.500000 51.660000 57.663435 47.418750 18993 2 0.000000 1 2.500000 53.956000 58.989032 50.931250 @@ -19011,7 +19011,7 @@ Atoms 18995 2 0.000000 1 2.500000 56.252000 62.965820 50.931250 18996 2 0.000000 -1 2.500000 56.252000 62.965820 50.931250 18997 2 0.000000 1 2.500000 49.364000 61.640224 54.443750 -18998 2 0.000000 -1.000000 2.500000 49.364000 61.640224 54.443750 +18998 2 0.000000 -1 2.500000 49.364000 61.640224 54.443750 18999 2 0.000000 1 2.500000 51.660000 57.663435 54.443750 19000 2 0.000000 -1 2.500000 51.660000 57.663435 54.443750 19001 2 0.000000 1 2.500000 53.956000 58.989032 57.956250 @@ -19019,7 +19019,7 @@ Atoms 19003 2 0.000000 1 2.500000 56.252000 62.965820 57.956250 19004 2 0.000000 -1 2.500000 56.252000 62.965820 57.956250 19005 2 0.000000 1 2.500000 49.364000 61.640224 61.468750 -19006 2 0.000000 -1.000000 2.500000 49.364000 61.640224 61.468750 +19006 2 0.000000 -1 2.500000 49.364000 61.640224 61.468750 19007 2 0.000000 1 2.500000 51.660000 57.663435 61.468750 19008 2 0.000000 -1 2.500000 51.660000 57.663435 61.468750 19009 2 0.000000 1 2.500000 58.548000 3.313991 1.756250 @@ -19027,7 +19027,7 @@ Atoms 19011 2 0.000000 1 2.500000 60.844000 7.290779 1.756250 19012 2 0.000000 -1 2.500000 60.844000 7.290779 1.756250 19013 2 0.000000 1 2.500000 53.956000 5.965183 5.268750 -19014 2 0.000000 -1.000000 2.500000 53.956000 5.965183 5.268750 +19014 2 0.000000 -1 2.500000 53.956000 5.965183 5.268750 19015 2 0.000000 1 2.500000 56.252000 1.988394 5.268750 19016 2 0.000000 -1 2.500000 56.252000 1.988394 5.268750 19017 2 0.000000 1 2.500000 58.548000 3.313991 8.781250 @@ -19035,7 +19035,7 @@ Atoms 19019 2 0.000000 1 2.500000 60.844000 7.290779 8.781250 19020 2 0.000000 -1 2.500000 60.844000 7.290779 8.781250 19021 2 0.000000 1 2.500000 53.956000 5.965183 12.293750 -19022 2 0.000000 -1.000000 2.500000 53.956000 5.965183 12.293750 +19022 2 0.000000 -1 2.500000 53.956000 5.965183 12.293750 19023 2 0.000000 1 2.500000 56.252000 1.988394 12.293750 19024 2 0.000000 -1 2.500000 56.252000 1.988394 12.293750 19025 2 0.000000 1 2.500000 58.548000 3.313991 15.806250 @@ -19043,7 +19043,7 @@ Atoms 19027 2 0.000000 1 2.500000 60.844000 7.290779 15.806250 19028 2 0.000000 -1 2.500000 60.844000 7.290779 15.806250 19029 2 0.000000 1 2.500000 53.956000 5.965183 19.318750 -19030 2 0.000000 -1.000000 2.500000 53.956000 5.965183 19.318750 +19030 2 0.000000 -1 2.500000 53.956000 5.965183 19.318750 19031 2 0.000000 1 2.500000 56.252000 1.988394 19.318750 19032 2 0.000000 -1 2.500000 56.252000 1.988394 19.318750 19033 2 0.000000 1 2.500000 58.548000 3.313991 22.831250 @@ -19051,7 +19051,7 @@ Atoms 19035 2 0.000000 1 2.500000 60.844000 7.290779 22.831250 19036 2 0.000000 -1 2.500000 60.844000 7.290779 22.831250 19037 2 0.000000 1 2.500000 53.956000 5.965183 26.343750 -19038 2 0.000000 -1.000000 2.500000 53.956000 5.965183 26.343750 +19038 2 0.000000 -1 2.500000 53.956000 5.965183 26.343750 19039 2 0.000000 1 2.500000 56.252000 1.988394 26.343750 19040 2 0.000000 -1 2.500000 56.252000 1.988394 26.343750 19041 2 0.000000 1 2.500000 58.548000 3.313991 29.856250 @@ -19059,7 +19059,7 @@ Atoms 19043 2 0.000000 1 2.500000 60.844000 7.290779 29.856250 19044 2 0.000000 -1 2.500000 60.844000 7.290779 29.856250 19045 2 0.000000 1 2.500000 53.956000 5.965183 33.368750 -19046 2 0.000000 -1.000000 2.500000 53.956000 5.965183 33.368750 +19046 2 0.000000 -1 2.500000 53.956000 5.965183 33.368750 19047 2 0.000000 1 2.500000 56.252000 1.988394 33.368750 19048 2 0.000000 -1 2.500000 56.252000 1.988394 33.368750 19049 2 0.000000 1 2.500000 58.548000 3.313991 36.881250 @@ -19067,7 +19067,7 @@ Atoms 19051 2 0.000000 1 2.500000 60.844000 7.290779 36.881250 19052 2 0.000000 -1 2.500000 60.844000 7.290779 36.881250 19053 2 0.000000 1 2.500000 53.956000 5.965183 40.393750 -19054 2 0.000000 -1.000000 2.500000 53.956000 5.965183 40.393750 +19054 2 0.000000 -1 2.500000 53.956000 5.965183 40.393750 19055 2 0.000000 1 2.500000 56.252000 1.988394 40.393750 19056 2 0.000000 -1 2.500000 56.252000 1.988394 40.393750 19057 2 0.000000 1 2.500000 58.548000 3.313991 43.906250 @@ -19075,7 +19075,7 @@ Atoms 19059 2 0.000000 1 2.500000 60.844000 7.290779 43.906250 19060 2 0.000000 -1 2.500000 60.844000 7.290779 43.906250 19061 2 0.000000 1 2.500000 53.956000 5.965183 47.418750 -19062 2 0.000000 -1.000000 2.500000 53.956000 5.965183 47.418750 +19062 2 0.000000 -1 2.500000 53.956000 5.965183 47.418750 19063 2 0.000000 1 2.500000 56.252000 1.988394 47.418750 19064 2 0.000000 -1 2.500000 56.252000 1.988394 47.418750 19065 2 0.000000 1 2.500000 58.548000 3.313991 50.931250 @@ -19083,7 +19083,7 @@ Atoms 19067 2 0.000000 1 2.500000 60.844000 7.290779 50.931250 19068 2 0.000000 -1 2.500000 60.844000 7.290779 50.931250 19069 2 0.000000 1 2.500000 53.956000 5.965183 54.443750 -19070 2 0.000000 -1.000000 2.500000 53.956000 5.965183 54.443750 +19070 2 0.000000 -1 2.500000 53.956000 5.965183 54.443750 19071 2 0.000000 1 2.500000 56.252000 1.988394 54.443750 19072 2 0.000000 -1 2.500000 56.252000 1.988394 54.443750 19073 2 0.000000 1 2.500000 58.548000 3.313991 57.956250 @@ -19091,7 +19091,7 @@ Atoms 19075 2 0.000000 1 2.500000 60.844000 7.290779 57.956250 19076 2 0.000000 -1 2.500000 60.844000 7.290779 57.956250 19077 2 0.000000 1 2.500000 53.956000 5.965183 61.468750 -19078 2 0.000000 -1.000000 2.500000 53.956000 5.965183 61.468750 +19078 2 0.000000 -1 2.500000 53.956000 5.965183 61.468750 19079 2 0.000000 1 2.500000 56.252000 1.988394 61.468750 19080 2 0.000000 -1 2.500000 56.252000 1.988394 61.468750 19081 2 0.000000 1 2.500000 58.548000 11.267568 1.756250 @@ -19099,7 +19099,7 @@ Atoms 19083 2 0.000000 1 2.500000 60.844000 15.244357 1.756250 19084 2 0.000000 -1 2.500000 60.844000 15.244357 1.756250 19085 2 0.000000 1 2.500000 53.956000 13.918760 5.268750 -19086 2 0.000000 -1.000000 2.500000 53.956000 13.918760 5.268750 +19086 2 0.000000 -1 2.500000 53.956000 13.918760 5.268750 19087 2 0.000000 1 2.500000 56.252000 9.941972 5.268750 19088 2 0.000000 -1 2.500000 56.252000 9.941972 5.268750 19089 2 0.000000 1 2.500000 58.548000 11.267568 8.781250 @@ -19107,7 +19107,7 @@ Atoms 19091 2 0.000000 1 2.500000 60.844000 15.244357 8.781250 19092 2 0.000000 -1 2.500000 60.844000 15.244357 8.781250 19093 2 0.000000 1 2.500000 53.956000 13.918760 12.293750 -19094 2 0.000000 -1.000000 2.500000 53.956000 13.918760 12.293750 +19094 2 0.000000 -1 2.500000 53.956000 13.918760 12.293750 19095 2 0.000000 1 2.500000 56.252000 9.941972 12.293750 19096 2 0.000000 -1 2.500000 56.252000 9.941972 12.293750 19097 2 0.000000 1 2.500000 58.548000 11.267568 15.806250 @@ -19115,7 +19115,7 @@ Atoms 19099 2 0.000000 1 2.500000 60.844000 15.244357 15.806250 19100 2 0.000000 -1 2.500000 60.844000 15.244357 15.806250 19101 2 0.000000 1 2.500000 53.956000 13.918760 19.318750 -19102 2 0.000000 -1.000000 2.500000 53.956000 13.918760 19.318750 +19102 2 0.000000 -1 2.500000 53.956000 13.918760 19.318750 19103 2 0.000000 1 2.500000 56.252000 9.941972 19.318750 19104 2 0.000000 -1 2.500000 56.252000 9.941972 19.318750 19105 2 0.000000 1 2.500000 58.548000 11.267568 22.831250 @@ -19123,7 +19123,7 @@ Atoms 19107 2 0.000000 1 2.500000 60.844000 15.244357 22.831250 19108 2 0.000000 -1 2.500000 60.844000 15.244357 22.831250 19109 2 0.000000 1 2.500000 53.956000 13.918760 26.343750 -19110 2 0.000000 -1.000000 2.500000 53.956000 13.918760 26.343750 +19110 2 0.000000 -1 2.500000 53.956000 13.918760 26.343750 19111 2 0.000000 1 2.500000 56.252000 9.941972 26.343750 19112 2 0.000000 -1 2.500000 56.252000 9.941972 26.343750 19113 2 0.000000 1 2.500000 58.548000 11.267568 29.856250 @@ -19131,7 +19131,7 @@ Atoms 19115 2 0.000000 1 2.500000 60.844000 15.244357 29.856250 19116 2 0.000000 -1 2.500000 60.844000 15.244357 29.856250 19117 2 0.000000 1 2.500000 53.956000 13.918760 33.368750 -19118 2 0.000000 -1.000000 2.500000 53.956000 13.918760 33.368750 +19118 2 0.000000 -1 2.500000 53.956000 13.918760 33.368750 19119 2 0.000000 1 2.500000 56.252000 9.941972 33.368750 19120 2 0.000000 -1 2.500000 56.252000 9.941972 33.368750 19121 2 0.000000 1 2.500000 58.548000 11.267568 36.881250 @@ -19139,7 +19139,7 @@ Atoms 19123 2 0.000000 1 2.500000 60.844000 15.244357 36.881250 19124 2 0.000000 -1 2.500000 60.844000 15.244357 36.881250 19125 2 0.000000 1 2.500000 53.956000 13.918760 40.393750 -19126 2 0.000000 -1.000000 2.500000 53.956000 13.918760 40.393750 +19126 2 0.000000 -1 2.500000 53.956000 13.918760 40.393750 19127 2 0.000000 1 2.500000 56.252000 9.941972 40.393750 19128 2 0.000000 -1 2.500000 56.252000 9.941972 40.393750 19129 2 0.000000 1 2.500000 58.548000 11.267568 43.906250 @@ -19147,7 +19147,7 @@ Atoms 19131 2 0.000000 1 2.500000 60.844000 15.244357 43.906250 19132 2 0.000000 -1 2.500000 60.844000 15.244357 43.906250 19133 2 0.000000 1 2.500000 53.956000 13.918760 47.418750 -19134 2 0.000000 -1.000000 2.500000 53.956000 13.918760 47.418750 +19134 2 0.000000 -1 2.500000 53.956000 13.918760 47.418750 19135 2 0.000000 1 2.500000 56.252000 9.941972 47.418750 19136 2 0.000000 -1 2.500000 56.252000 9.941972 47.418750 19137 2 0.000000 1 2.500000 58.548000 11.267568 50.931250 @@ -19155,7 +19155,7 @@ Atoms 19139 2 0.000000 1 2.500000 60.844000 15.244357 50.931250 19140 2 0.000000 -1 2.500000 60.844000 15.244357 50.931250 19141 2 0.000000 1 2.500000 53.956000 13.918760 54.443750 -19142 2 0.000000 -1.000000 2.500000 53.956000 13.918760 54.443750 +19142 2 0.000000 -1 2.500000 53.956000 13.918760 54.443750 19143 2 0.000000 1 2.500000 56.252000 9.941972 54.443750 19144 2 0.000000 -1 2.500000 56.252000 9.941972 54.443750 19145 2 0.000000 1 2.500000 58.548000 11.267568 57.956250 @@ -19163,7 +19163,7 @@ Atoms 19147 2 0.000000 1 2.500000 60.844000 15.244357 57.956250 19148 2 0.000000 -1 2.500000 60.844000 15.244357 57.956250 19149 2 0.000000 1 2.500000 53.956000 13.918760 61.468750 -19150 2 0.000000 -1.000000 2.500000 53.956000 13.918760 61.468750 +19150 2 0.000000 -1 2.500000 53.956000 13.918760 61.468750 19151 2 0.000000 1 2.500000 56.252000 9.941972 61.468750 19152 2 0.000000 -1 2.500000 56.252000 9.941972 61.468750 19153 2 0.000000 1 2.500000 58.548000 19.221145 1.756250 @@ -19171,7 +19171,7 @@ Atoms 19155 2 0.000000 1 2.500000 60.844000 23.197934 1.756250 19156 2 0.000000 -1 2.500000 60.844000 23.197934 1.756250 19157 2 0.000000 1 2.500000 53.956000 21.872338 5.268750 -19158 2 0.000000 -1.000000 2.500000 53.956000 21.872338 5.268750 +19158 2 0.000000 -1 2.500000 53.956000 21.872338 5.268750 19159 2 0.000000 1 2.500000 56.252000 17.895549 5.268750 19160 2 0.000000 -1 2.500000 56.252000 17.895549 5.268750 19161 2 0.000000 1 2.500000 58.548000 19.221145 8.781250 @@ -19179,7 +19179,7 @@ Atoms 19163 2 0.000000 1 2.500000 60.844000 23.197934 8.781250 19164 2 0.000000 -1 2.500000 60.844000 23.197934 8.781250 19165 2 0.000000 1 2.500000 53.956000 21.872338 12.293750 -19166 2 0.000000 -1.000000 2.500000 53.956000 21.872338 12.293750 +19166 2 0.000000 -1 2.500000 53.956000 21.872338 12.293750 19167 2 0.000000 1 2.500000 56.252000 17.895549 12.293750 19168 2 0.000000 -1 2.500000 56.252000 17.895549 12.293750 19169 2 0.000000 1 2.500000 58.548000 19.221145 15.806250 @@ -19187,7 +19187,7 @@ Atoms 19171 2 0.000000 1 2.500000 60.844000 23.197934 15.806250 19172 2 0.000000 -1 2.500000 60.844000 23.197934 15.806250 19173 2 0.000000 1 2.500000 53.956000 21.872338 19.318750 -19174 2 0.000000 -1.000000 2.500000 53.956000 21.872338 19.318750 +19174 2 0.000000 -1 2.500000 53.956000 21.872338 19.318750 19175 2 0.000000 1 2.500000 56.252000 17.895549 19.318750 19176 2 0.000000 -1 2.500000 56.252000 17.895549 19.318750 19177 2 0.000000 1 2.500000 58.548000 19.221145 22.831250 @@ -19195,7 +19195,7 @@ Atoms 19179 2 0.000000 1 2.500000 60.844000 23.197934 22.831250 19180 2 0.000000 -1 2.500000 60.844000 23.197934 22.831250 19181 2 0.000000 1 2.500000 53.956000 21.872338 26.343750 -19182 2 0.000000 -1.000000 2.500000 53.956000 21.872338 26.343750 +19182 2 0.000000 -1 2.500000 53.956000 21.872338 26.343750 19183 2 0.000000 1 2.500000 56.252000 17.895549 26.343750 19184 2 0.000000 -1 2.500000 56.252000 17.895549 26.343750 19185 2 0.000000 1 2.500000 58.548000 19.221145 29.856250 @@ -19203,7 +19203,7 @@ Atoms 19187 2 0.000000 1 2.500000 60.844000 23.197934 29.856250 19188 2 0.000000 -1 2.500000 60.844000 23.197934 29.856250 19189 2 0.000000 1 2.500000 53.956000 21.872338 33.368750 -19190 2 0.000000 -1.000000 2.500000 53.956000 21.872338 33.368750 +19190 2 0.000000 -1 2.500000 53.956000 21.872338 33.368750 19191 2 0.000000 1 2.500000 56.252000 17.895549 33.368750 19192 2 0.000000 -1 2.500000 56.252000 17.895549 33.368750 19193 2 0.000000 1 2.500000 58.548000 19.221145 36.881250 @@ -19211,7 +19211,7 @@ Atoms 19195 2 0.000000 1 2.500000 60.844000 23.197934 36.881250 19196 2 0.000000 -1 2.500000 60.844000 23.197934 36.881250 19197 2 0.000000 1 2.500000 53.956000 21.872338 40.393750 -19198 2 0.000000 -1.000000 2.500000 53.956000 21.872338 40.393750 +19198 2 0.000000 -1 2.500000 53.956000 21.872338 40.393750 19199 2 0.000000 1 2.500000 56.252000 17.895549 40.393750 19200 2 0.000000 -1 2.500000 56.252000 17.895549 40.393750 19201 2 0.000000 1 2.500000 58.548000 19.221145 43.906250 @@ -19219,7 +19219,7 @@ Atoms 19203 2 0.000000 1 2.500000 60.844000 23.197934 43.906250 19204 2 0.000000 -1 2.500000 60.844000 23.197934 43.906250 19205 2 0.000000 1 2.500000 53.956000 21.872338 47.418750 -19206 2 0.000000 -1.000000 2.500000 53.956000 21.872338 47.418750 +19206 2 0.000000 -1 2.500000 53.956000 21.872338 47.418750 19207 2 0.000000 1 2.500000 56.252000 17.895549 47.418750 19208 2 0.000000 -1 2.500000 56.252000 17.895549 47.418750 19209 2 0.000000 1 2.500000 58.548000 19.221145 50.931250 @@ -19227,7 +19227,7 @@ Atoms 19211 2 0.000000 1 2.500000 60.844000 23.197934 50.931250 19212 2 0.000000 -1 2.500000 60.844000 23.197934 50.931250 19213 2 0.000000 1 2.500000 53.956000 21.872338 54.443750 -19214 2 0.000000 -1.000000 2.500000 53.956000 21.872338 54.443750 +19214 2 0.000000 -1 2.500000 53.956000 21.872338 54.443750 19215 2 0.000000 1 2.500000 56.252000 17.895549 54.443750 19216 2 0.000000 -1 2.500000 56.252000 17.895549 54.443750 19217 2 0.000000 1 2.500000 58.548000 19.221145 57.956250 @@ -19235,7 +19235,7 @@ Atoms 19219 2 0.000000 1 2.500000 60.844000 23.197934 57.956250 19220 2 0.000000 -1 2.500000 60.844000 23.197934 57.956250 19221 2 0.000000 1 2.500000 53.956000 21.872338 61.468750 -19222 2 0.000000 -1.000000 2.500000 53.956000 21.872338 61.468750 +19222 2 0.000000 -1 2.500000 53.956000 21.872338 61.468750 19223 2 0.000000 1 2.500000 56.252000 17.895549 61.468750 19224 2 0.000000 -1 2.500000 56.252000 17.895549 61.468750 19225 2 0.000000 1 2.500000 58.548000 27.174722 1.756250 @@ -19243,7 +19243,7 @@ Atoms 19227 2 0.000000 1 2.500000 60.844000 31.151511 1.756250 19228 2 0.000000 -1 2.500000 60.844000 31.151511 1.756250 19229 2 0.000000 1 2.500000 53.956000 29.825915 5.268750 -19230 2 0.000000 -1.000000 2.500000 53.956000 29.825915 5.268750 +19230 2 0.000000 -1 2.500000 53.956000 29.825915 5.268750 19231 2 0.000000 1 2.500000 56.252000 25.849126 5.268750 19232 2 0.000000 -1 2.500000 56.252000 25.849126 5.268750 19233 2 0.000000 1 2.500000 58.548000 27.174722 8.781250 @@ -19251,7 +19251,7 @@ Atoms 19235 2 0.000000 1 2.500000 60.844000 31.151511 8.781250 19236 2 0.000000 -1 2.500000 60.844000 31.151511 8.781250 19237 2 0.000000 1 2.500000 53.956000 29.825915 12.293750 -19238 2 0.000000 -1.000000 2.500000 53.956000 29.825915 12.293750 +19238 2 0.000000 -1 2.500000 53.956000 29.825915 12.293750 19239 2 0.000000 1 2.500000 56.252000 25.849126 12.293750 19240 2 0.000000 -1 2.500000 56.252000 25.849126 12.293750 19241 2 0.000000 1 2.500000 58.548000 27.174722 15.806250 @@ -19259,7 +19259,7 @@ Atoms 19243 2 0.000000 1 2.500000 60.844000 31.151511 15.806250 19244 2 0.000000 -1 2.500000 60.844000 31.151511 15.806250 19245 2 0.000000 1 2.500000 53.956000 29.825915 19.318750 -19246 2 0.000000 -1.000000 2.500000 53.956000 29.825915 19.318750 +19246 2 0.000000 -1 2.500000 53.956000 29.825915 19.318750 19247 2 0.000000 1 2.500000 56.252000 25.849126 19.318750 19248 2 0.000000 -1 2.500000 56.252000 25.849126 19.318750 19249 2 0.000000 1 2.500000 58.548000 27.174722 22.831250 @@ -19267,7 +19267,7 @@ Atoms 19251 2 0.000000 1 2.500000 60.844000 31.151511 22.831250 19252 2 0.000000 -1 2.500000 60.844000 31.151511 22.831250 19253 2 0.000000 1 2.500000 53.956000 29.825915 26.343750 -19254 2 0.000000 -1.000000 2.500000 53.956000 29.825915 26.343750 +19254 2 0.000000 -1 2.500000 53.956000 29.825915 26.343750 19255 2 0.000000 1 2.500000 56.252000 25.849126 26.343750 19256 2 0.000000 -1 2.500000 56.252000 25.849126 26.343750 19257 2 0.000000 1 2.500000 58.548000 27.174722 29.856250 @@ -19275,7 +19275,7 @@ Atoms 19259 2 0.000000 1 2.500000 60.844000 31.151511 29.856250 19260 2 0.000000 -1 2.500000 60.844000 31.151511 29.856250 19261 2 0.000000 1 2.500000 53.956000 29.825915 33.368750 -19262 2 0.000000 -1.000000 2.500000 53.956000 29.825915 33.368750 +19262 2 0.000000 -1 2.500000 53.956000 29.825915 33.368750 19263 2 0.000000 1 2.500000 56.252000 25.849126 33.368750 19264 2 0.000000 -1 2.500000 56.252000 25.849126 33.368750 19265 2 0.000000 1 2.500000 58.548000 27.174722 36.881250 @@ -19283,7 +19283,7 @@ Atoms 19267 2 0.000000 1 2.500000 60.844000 31.151511 36.881250 19268 2 0.000000 -1 2.500000 60.844000 31.151511 36.881250 19269 2 0.000000 1 2.500000 53.956000 29.825915 40.393750 -19270 2 0.000000 -1.000000 2.500000 53.956000 29.825915 40.393750 +19270 2 0.000000 -1 2.500000 53.956000 29.825915 40.393750 19271 2 0.000000 1 2.500000 56.252000 25.849126 40.393750 19272 2 0.000000 -1 2.500000 56.252000 25.849126 40.393750 19273 2 0.000000 1 2.500000 58.548000 27.174722 43.906250 @@ -19291,7 +19291,7 @@ Atoms 19275 2 0.000000 1 2.500000 60.844000 31.151511 43.906250 19276 2 0.000000 -1 2.500000 60.844000 31.151511 43.906250 19277 2 0.000000 1 2.500000 53.956000 29.825915 47.418750 -19278 2 0.000000 -1.000000 2.500000 53.956000 29.825915 47.418750 +19278 2 0.000000 -1 2.500000 53.956000 29.825915 47.418750 19279 2 0.000000 1 2.500000 56.252000 25.849126 47.418750 19280 2 0.000000 -1 2.500000 56.252000 25.849126 47.418750 19281 2 0.000000 1 2.500000 58.548000 27.174722 50.931250 @@ -19299,7 +19299,7 @@ Atoms 19283 2 0.000000 1 2.500000 60.844000 31.151511 50.931250 19284 2 0.000000 -1 2.500000 60.844000 31.151511 50.931250 19285 2 0.000000 1 2.500000 53.956000 29.825915 54.443750 -19286 2 0.000000 -1.000000 2.500000 53.956000 29.825915 54.443750 +19286 2 0.000000 -1 2.500000 53.956000 29.825915 54.443750 19287 2 0.000000 1 2.500000 56.252000 25.849126 54.443750 19288 2 0.000000 -1 2.500000 56.252000 25.849126 54.443750 19289 2 0.000000 1 2.500000 58.548000 27.174722 57.956250 @@ -19307,7 +19307,7 @@ Atoms 19291 2 0.000000 1 2.500000 60.844000 31.151511 57.956250 19292 2 0.000000 -1 2.500000 60.844000 31.151511 57.956250 19293 2 0.000000 1 2.500000 53.956000 29.825915 61.468750 -19294 2 0.000000 -1.000000 2.500000 53.956000 29.825915 61.468750 +19294 2 0.000000 -1 2.500000 53.956000 29.825915 61.468750 19295 2 0.000000 1 2.500000 56.252000 25.849126 61.468750 19296 2 0.000000 -1 2.500000 56.252000 25.849126 61.468750 19297 2 0.000000 1 2.500000 58.548000 35.128300 1.756250 @@ -19315,7 +19315,7 @@ Atoms 19299 2 0.000000 1 2.500000 60.844000 39.105088 1.756250 19300 2 0.000000 -1 2.500000 60.844000 39.105088 1.756250 19301 2 0.000000 1 2.500000 53.956000 37.779492 5.268750 -19302 2 0.000000 -1.000000 2.500000 53.956000 37.779492 5.268750 +19302 2 0.000000 -1 2.500000 53.956000 37.779492 5.268750 19303 2 0.000000 1 2.500000 56.252000 33.802704 5.268750 19304 2 0.000000 -1 2.500000 56.252000 33.802704 5.268750 19305 2 0.000000 1 2.500000 58.548000 35.128300 8.781250 @@ -19323,7 +19323,7 @@ Atoms 19307 2 0.000000 1 2.500000 60.844000 39.105088 8.781250 19308 2 0.000000 -1 2.500000 60.844000 39.105088 8.781250 19309 2 0.000000 1 2.500000 53.956000 37.779492 12.293750 -19310 2 0.000000 -1.000000 2.500000 53.956000 37.779492 12.293750 +19310 2 0.000000 -1 2.500000 53.956000 37.779492 12.293750 19311 2 0.000000 1 2.500000 56.252000 33.802704 12.293750 19312 2 0.000000 -1 2.500000 56.252000 33.802704 12.293750 19313 2 0.000000 1 2.500000 58.548000 35.128300 15.806250 @@ -19331,7 +19331,7 @@ Atoms 19315 2 0.000000 1 2.500000 60.844000 39.105088 15.806250 19316 2 0.000000 -1 2.500000 60.844000 39.105088 15.806250 19317 2 0.000000 1 2.500000 53.956000 37.779492 19.318750 -19318 2 0.000000 -1.000000 2.500000 53.956000 37.779492 19.318750 +19318 2 0.000000 -1 2.500000 53.956000 37.779492 19.318750 19319 2 0.000000 1 2.500000 56.252000 33.802704 19.318750 19320 2 0.000000 -1 2.500000 56.252000 33.802704 19.318750 19321 2 0.000000 1 2.500000 58.548000 35.128300 22.831250 @@ -19339,7 +19339,7 @@ Atoms 19323 2 0.000000 1 2.500000 60.844000 39.105088 22.831250 19324 2 0.000000 -1 2.500000 60.844000 39.105088 22.831250 19325 2 0.000000 1 2.500000 53.956000 37.779492 26.343750 -19326 2 0.000000 -1.000000 2.500000 53.956000 37.779492 26.343750 +19326 2 0.000000 -1 2.500000 53.956000 37.779492 26.343750 19327 2 0.000000 1 2.500000 56.252000 33.802704 26.343750 19328 2 0.000000 -1 2.500000 56.252000 33.802704 26.343750 19329 2 0.000000 1 2.500000 58.548000 35.128300 29.856250 @@ -19347,7 +19347,7 @@ Atoms 19331 2 0.000000 1 2.500000 60.844000 39.105088 29.856250 19332 2 0.000000 -1 2.500000 60.844000 39.105088 29.856250 19333 2 0.000000 1 2.500000 53.956000 37.779492 33.368750 -19334 2 0.000000 -1.000000 2.500000 53.956000 37.779492 33.368750 +19334 2 0.000000 -1 2.500000 53.956000 37.779492 33.368750 19335 2 0.000000 1 2.500000 56.252000 33.802704 33.368750 19336 2 0.000000 -1 2.500000 56.252000 33.802704 33.368750 19337 2 0.000000 1 2.500000 58.548000 35.128300 36.881250 @@ -19355,7 +19355,7 @@ Atoms 19339 2 0.000000 1 2.500000 60.844000 39.105088 36.881250 19340 2 0.000000 -1 2.500000 60.844000 39.105088 36.881250 19341 2 0.000000 1 2.500000 53.956000 37.779492 40.393750 -19342 2 0.000000 -1.000000 2.500000 53.956000 37.779492 40.393750 +19342 2 0.000000 -1 2.500000 53.956000 37.779492 40.393750 19343 2 0.000000 1 2.500000 56.252000 33.802704 40.393750 19344 2 0.000000 -1 2.500000 56.252000 33.802704 40.393750 19345 2 0.000000 1 2.500000 58.548000 35.128300 43.906250 @@ -19363,7 +19363,7 @@ Atoms 19347 2 0.000000 1 2.500000 60.844000 39.105088 43.906250 19348 2 0.000000 -1 2.500000 60.844000 39.105088 43.906250 19349 2 0.000000 1 2.500000 53.956000 37.779492 47.418750 -19350 2 0.000000 -1.000000 2.500000 53.956000 37.779492 47.418750 +19350 2 0.000000 -1 2.500000 53.956000 37.779492 47.418750 19351 2 0.000000 1 2.500000 56.252000 33.802704 47.418750 19352 2 0.000000 -1 2.500000 56.252000 33.802704 47.418750 19353 2 0.000000 1 2.500000 58.548000 35.128300 50.931250 @@ -19371,7 +19371,7 @@ Atoms 19355 2 0.000000 1 2.500000 60.844000 39.105088 50.931250 19356 2 0.000000 -1 2.500000 60.844000 39.105088 50.931250 19357 2 0.000000 1 2.500000 53.956000 37.779492 54.443750 -19358 2 0.000000 -1.000000 2.500000 53.956000 37.779492 54.443750 +19358 2 0.000000 -1 2.500000 53.956000 37.779492 54.443750 19359 2 0.000000 1 2.500000 56.252000 33.802704 54.443750 19360 2 0.000000 -1 2.500000 56.252000 33.802704 54.443750 19361 2 0.000000 1 2.500000 58.548000 35.128300 57.956250 @@ -19379,7 +19379,7 @@ Atoms 19363 2 0.000000 1 2.500000 60.844000 39.105088 57.956250 19364 2 0.000000 -1 2.500000 60.844000 39.105088 57.956250 19365 2 0.000000 1 2.500000 53.956000 37.779492 61.468750 -19366 2 0.000000 -1.000000 2.500000 53.956000 37.779492 61.468750 +19366 2 0.000000 -1 2.500000 53.956000 37.779492 61.468750 19367 2 0.000000 1 2.500000 56.252000 33.802704 61.468750 19368 2 0.000000 -1 2.500000 56.252000 33.802704 61.468750 19369 2 0.000000 1 2.500000 58.548000 43.081877 1.756250 @@ -19387,7 +19387,7 @@ Atoms 19371 2 0.000000 1 2.500000 60.844000 47.058666 1.756250 19372 2 0.000000 -1 2.500000 60.844000 47.058666 1.756250 19373 2 0.000000 1 2.500000 53.956000 45.733070 5.268750 -19374 2 0.000000 -1.000000 2.500000 53.956000 45.733070 5.268750 +19374 2 0.000000 -1 2.500000 53.956000 45.733070 5.268750 19375 2 0.000000 1 2.500000 56.252000 41.756281 5.268750 19376 2 0.000000 -1 2.500000 56.252000 41.756281 5.268750 19377 2 0.000000 1 2.500000 58.548000 43.081877 8.781250 @@ -19395,7 +19395,7 @@ Atoms 19379 2 0.000000 1 2.500000 60.844000 47.058666 8.781250 19380 2 0.000000 -1 2.500000 60.844000 47.058666 8.781250 19381 2 0.000000 1 2.500000 53.956000 45.733070 12.293750 -19382 2 0.000000 -1.000000 2.500000 53.956000 45.733070 12.293750 +19382 2 0.000000 -1 2.500000 53.956000 45.733070 12.293750 19383 2 0.000000 1 2.500000 56.252000 41.756281 12.293750 19384 2 0.000000 -1 2.500000 56.252000 41.756281 12.293750 19385 2 0.000000 1 2.500000 58.548000 43.081877 15.806250 @@ -19403,7 +19403,7 @@ Atoms 19387 2 0.000000 1 2.500000 60.844000 47.058666 15.806250 19388 2 0.000000 -1 2.500000 60.844000 47.058666 15.806250 19389 2 0.000000 1 2.500000 53.956000 45.733070 19.318750 -19390 2 0.000000 -1.000000 2.500000 53.956000 45.733070 19.318750 +19390 2 0.000000 -1 2.500000 53.956000 45.733070 19.318750 19391 2 0.000000 1 2.500000 56.252000 41.756281 19.318750 19392 2 0.000000 -1 2.500000 56.252000 41.756281 19.318750 19393 2 0.000000 1 2.500000 58.548000 43.081877 22.831250 @@ -19411,7 +19411,7 @@ Atoms 19395 2 0.000000 1 2.500000 60.844000 47.058666 22.831250 19396 2 0.000000 -1 2.500000 60.844000 47.058666 22.831250 19397 2 0.000000 1 2.500000 53.956000 45.733070 26.343750 -19398 2 0.000000 -1.000000 2.500000 53.956000 45.733070 26.343750 +19398 2 0.000000 -1 2.500000 53.956000 45.733070 26.343750 19399 2 0.000000 1 2.500000 56.252000 41.756281 26.343750 19400 2 0.000000 -1 2.500000 56.252000 41.756281 26.343750 19401 2 0.000000 1 2.500000 58.548000 43.081877 29.856250 @@ -19419,7 +19419,7 @@ Atoms 19403 2 0.000000 1 2.500000 60.844000 47.058666 29.856250 19404 2 0.000000 -1 2.500000 60.844000 47.058666 29.856250 19405 2 0.000000 1 2.500000 53.956000 45.733070 33.368750 -19406 2 0.000000 -1.000000 2.500000 53.956000 45.733070 33.368750 +19406 2 0.000000 -1 2.500000 53.956000 45.733070 33.368750 19407 2 0.000000 1 2.500000 56.252000 41.756281 33.368750 19408 2 0.000000 -1 2.500000 56.252000 41.756281 33.368750 19409 2 0.000000 1 2.500000 58.548000 43.081877 36.881250 @@ -19427,7 +19427,7 @@ Atoms 19411 2 0.000000 1 2.500000 60.844000 47.058666 36.881250 19412 2 0.000000 -1 2.500000 60.844000 47.058666 36.881250 19413 2 0.000000 1 2.500000 53.956000 45.733070 40.393750 -19414 2 0.000000 -1.000000 2.500000 53.956000 45.733070 40.393750 +19414 2 0.000000 -1 2.500000 53.956000 45.733070 40.393750 19415 2 0.000000 1 2.500000 56.252000 41.756281 40.393750 19416 2 0.000000 -1 2.500000 56.252000 41.756281 40.393750 19417 2 0.000000 1 2.500000 58.548000 43.081877 43.906250 @@ -19435,7 +19435,7 @@ Atoms 19419 2 0.000000 1 2.500000 60.844000 47.058666 43.906250 19420 2 0.000000 -1 2.500000 60.844000 47.058666 43.906250 19421 2 0.000000 1 2.500000 53.956000 45.733070 47.418750 -19422 2 0.000000 -1.000000 2.500000 53.956000 45.733070 47.418750 +19422 2 0.000000 -1 2.500000 53.956000 45.733070 47.418750 19423 2 0.000000 1 2.500000 56.252000 41.756281 47.418750 19424 2 0.000000 -1 2.500000 56.252000 41.756281 47.418750 19425 2 0.000000 1 2.500000 58.548000 43.081877 50.931250 @@ -19443,7 +19443,7 @@ Atoms 19427 2 0.000000 1 2.500000 60.844000 47.058666 50.931250 19428 2 0.000000 -1 2.500000 60.844000 47.058666 50.931250 19429 2 0.000000 1 2.500000 53.956000 45.733070 54.443750 -19430 2 0.000000 -1.000000 2.500000 53.956000 45.733070 54.443750 +19430 2 0.000000 -1 2.500000 53.956000 45.733070 54.443750 19431 2 0.000000 1 2.500000 56.252000 41.756281 54.443750 19432 2 0.000000 -1 2.500000 56.252000 41.756281 54.443750 19433 2 0.000000 1 2.500000 58.548000 43.081877 57.956250 @@ -19451,7 +19451,7 @@ Atoms 19435 2 0.000000 1 2.500000 60.844000 47.058666 57.956250 19436 2 0.000000 -1 2.500000 60.844000 47.058666 57.956250 19437 2 0.000000 1 2.500000 53.956000 45.733070 61.468750 -19438 2 0.000000 -1.000000 2.500000 53.956000 45.733070 61.468750 +19438 2 0.000000 -1 2.500000 53.956000 45.733070 61.468750 19439 2 0.000000 1 2.500000 56.252000 41.756281 61.468750 19440 2 0.000000 -1 2.500000 56.252000 41.756281 61.468750 19441 2 0.000000 1 2.500000 58.548000 51.035454 1.756250 @@ -19459,7 +19459,7 @@ Atoms 19443 2 0.000000 1 2.500000 60.844000 55.012243 1.756250 19444 2 0.000000 -1 2.500000 60.844000 55.012243 1.756250 19445 2 0.000000 1 2.500000 53.956000 53.686647 5.268750 -19446 2 0.000000 -1.000000 2.500000 53.956000 53.686647 5.268750 +19446 2 0.000000 -1 2.500000 53.956000 53.686647 5.268750 19447 2 0.000000 1 2.500000 56.252000 49.709858 5.268750 19448 2 0.000000 -1 2.500000 56.252000 49.709858 5.268750 19449 2 0.000000 1 2.500000 58.548000 51.035454 8.781250 @@ -19467,7 +19467,7 @@ Atoms 19451 2 0.000000 1 2.500000 60.844000 55.012243 8.781250 19452 2 0.000000 -1 2.500000 60.844000 55.012243 8.781250 19453 2 0.000000 1 2.500000 53.956000 53.686647 12.293750 -19454 2 0.000000 -1.000000 2.500000 53.956000 53.686647 12.293750 +19454 2 0.000000 -1 2.500000 53.956000 53.686647 12.293750 19455 2 0.000000 1 2.500000 56.252000 49.709858 12.293750 19456 2 0.000000 -1 2.500000 56.252000 49.709858 12.293750 19457 2 0.000000 1 2.500000 58.548000 51.035454 15.806250 @@ -19475,7 +19475,7 @@ Atoms 19459 2 0.000000 1 2.500000 60.844000 55.012243 15.806250 19460 2 0.000000 -1 2.500000 60.844000 55.012243 15.806250 19461 2 0.000000 1 2.500000 53.956000 53.686647 19.318750 -19462 2 0.000000 -1.000000 2.500000 53.956000 53.686647 19.318750 +19462 2 0.000000 -1 2.500000 53.956000 53.686647 19.318750 19463 2 0.000000 1 2.500000 56.252000 49.709858 19.318750 19464 2 0.000000 -1 2.500000 56.252000 49.709858 19.318750 19465 2 0.000000 1 2.500000 58.548000 51.035454 22.831250 @@ -19483,7 +19483,7 @@ Atoms 19467 2 0.000000 1 2.500000 60.844000 55.012243 22.831250 19468 2 0.000000 -1 2.500000 60.844000 55.012243 22.831250 19469 2 0.000000 1 2.500000 53.956000 53.686647 26.343750 -19470 2 0.000000 -1.000000 2.500000 53.956000 53.686647 26.343750 +19470 2 0.000000 -1 2.500000 53.956000 53.686647 26.343750 19471 2 0.000000 1 2.500000 56.252000 49.709858 26.343750 19472 2 0.000000 -1 2.500000 56.252000 49.709858 26.343750 19473 2 0.000000 1 2.500000 58.548000 51.035454 29.856250 @@ -19491,7 +19491,7 @@ Atoms 19475 2 0.000000 1 2.500000 60.844000 55.012243 29.856250 19476 2 0.000000 -1 2.500000 60.844000 55.012243 29.856250 19477 2 0.000000 1 2.500000 53.956000 53.686647 33.368750 -19478 2 0.000000 -1.000000 2.500000 53.956000 53.686647 33.368750 +19478 2 0.000000 -1 2.500000 53.956000 53.686647 33.368750 19479 2 0.000000 1 2.500000 56.252000 49.709858 33.368750 19480 2 0.000000 -1 2.500000 56.252000 49.709858 33.368750 19481 2 0.000000 1 2.500000 58.548000 51.035454 36.881250 @@ -19499,7 +19499,7 @@ Atoms 19483 2 0.000000 1 2.500000 60.844000 55.012243 36.881250 19484 2 0.000000 -1 2.500000 60.844000 55.012243 36.881250 19485 2 0.000000 1 2.500000 53.956000 53.686647 40.393750 -19486 2 0.000000 -1.000000 2.500000 53.956000 53.686647 40.393750 +19486 2 0.000000 -1 2.500000 53.956000 53.686647 40.393750 19487 2 0.000000 1 2.500000 56.252000 49.709858 40.393750 19488 2 0.000000 -1 2.500000 56.252000 49.709858 40.393750 19489 2 0.000000 1 2.500000 58.548000 51.035454 43.906250 @@ -19507,7 +19507,7 @@ Atoms 19491 2 0.000000 1 2.500000 60.844000 55.012243 43.906250 19492 2 0.000000 -1 2.500000 60.844000 55.012243 43.906250 19493 2 0.000000 1 2.500000 53.956000 53.686647 47.418750 -19494 2 0.000000 -1.000000 2.500000 53.956000 53.686647 47.418750 +19494 2 0.000000 -1 2.500000 53.956000 53.686647 47.418750 19495 2 0.000000 1 2.500000 56.252000 49.709858 47.418750 19496 2 0.000000 -1 2.500000 56.252000 49.709858 47.418750 19497 2 0.000000 1 2.500000 58.548000 51.035454 50.931250 @@ -19515,7 +19515,7 @@ Atoms 19499 2 0.000000 1 2.500000 60.844000 55.012243 50.931250 19500 2 0.000000 -1 2.500000 60.844000 55.012243 50.931250 19501 2 0.000000 1 2.500000 53.956000 53.686647 54.443750 -19502 2 0.000000 -1.000000 2.500000 53.956000 53.686647 54.443750 +19502 2 0.000000 -1 2.500000 53.956000 53.686647 54.443750 19503 2 0.000000 1 2.500000 56.252000 49.709858 54.443750 19504 2 0.000000 -1 2.500000 56.252000 49.709858 54.443750 19505 2 0.000000 1 2.500000 58.548000 51.035454 57.956250 @@ -19523,7 +19523,7 @@ Atoms 19507 2 0.000000 1 2.500000 60.844000 55.012243 57.956250 19508 2 0.000000 -1 2.500000 60.844000 55.012243 57.956250 19509 2 0.000000 1 2.500000 53.956000 53.686647 61.468750 -19510 2 0.000000 -1.000000 2.500000 53.956000 53.686647 61.468750 +19510 2 0.000000 -1 2.500000 53.956000 53.686647 61.468750 19511 2 0.000000 1 2.500000 56.252000 49.709858 61.468750 19512 2 0.000000 -1 2.500000 56.252000 49.709858 61.468750 19513 2 0.000000 1 2.500000 58.548000 58.989032 1.756250 @@ -19531,7 +19531,7 @@ Atoms 19515 2 0.000000 1 2.500000 60.844000 62.965820 1.756250 19516 2 0.000000 -1 2.500000 60.844000 62.965820 1.756250 19517 2 0.000000 1 2.500000 53.956000 61.640224 5.268750 -19518 2 0.000000 -1.000000 2.500000 53.956000 61.640224 5.268750 +19518 2 0.000000 -1 2.500000 53.956000 61.640224 5.268750 19519 2 0.000000 1 2.500000 56.252000 57.663435 5.268750 19520 2 0.000000 -1 2.500000 56.252000 57.663435 5.268750 19521 2 0.000000 1 2.500000 58.548000 58.989032 8.781250 @@ -19539,7 +19539,7 @@ Atoms 19523 2 0.000000 1 2.500000 60.844000 62.965820 8.781250 19524 2 0.000000 -1 2.500000 60.844000 62.965820 8.781250 19525 2 0.000000 1 2.500000 53.956000 61.640224 12.293750 -19526 2 0.000000 -1.000000 2.500000 53.956000 61.640224 12.293750 +19526 2 0.000000 -1 2.500000 53.956000 61.640224 12.293750 19527 2 0.000000 1 2.500000 56.252000 57.663435 12.293750 19528 2 0.000000 -1 2.500000 56.252000 57.663435 12.293750 19529 2 0.000000 1 2.500000 58.548000 58.989032 15.806250 @@ -19547,7 +19547,7 @@ Atoms 19531 2 0.000000 1 2.500000 60.844000 62.965820 15.806250 19532 2 0.000000 -1 2.500000 60.844000 62.965820 15.806250 19533 2 0.000000 1 2.500000 53.956000 61.640224 19.318750 -19534 2 0.000000 -1.000000 2.500000 53.956000 61.640224 19.318750 +19534 2 0.000000 -1 2.500000 53.956000 61.640224 19.318750 19535 2 0.000000 1 2.500000 56.252000 57.663435 19.318750 19536 2 0.000000 -1 2.500000 56.252000 57.663435 19.318750 19537 2 0.000000 1 2.500000 58.548000 58.989032 22.831250 @@ -19555,7 +19555,7 @@ Atoms 19539 2 0.000000 1 2.500000 60.844000 62.965820 22.831250 19540 2 0.000000 -1 2.500000 60.844000 62.965820 22.831250 19541 2 0.000000 1 2.500000 53.956000 61.640224 26.343750 -19542 2 0.000000 -1.000000 2.500000 53.956000 61.640224 26.343750 +19542 2 0.000000 -1 2.500000 53.956000 61.640224 26.343750 19543 2 0.000000 1 2.500000 56.252000 57.663435 26.343750 19544 2 0.000000 -1 2.500000 56.252000 57.663435 26.343750 19545 2 0.000000 1 2.500000 58.548000 58.989032 29.856250 @@ -19563,7 +19563,7 @@ Atoms 19547 2 0.000000 1 2.500000 60.844000 62.965820 29.856250 19548 2 0.000000 -1 2.500000 60.844000 62.965820 29.856250 19549 2 0.000000 1 2.500000 53.956000 61.640224 33.368750 -19550 2 0.000000 -1.000000 2.500000 53.956000 61.640224 33.368750 +19550 2 0.000000 -1 2.500000 53.956000 61.640224 33.368750 19551 2 0.000000 1 2.500000 56.252000 57.663435 33.368750 19552 2 0.000000 -1 2.500000 56.252000 57.663435 33.368750 19553 2 0.000000 1 2.500000 58.548000 58.989032 36.881250 @@ -19571,7 +19571,7 @@ Atoms 19555 2 0.000000 1 2.500000 60.844000 62.965820 36.881250 19556 2 0.000000 -1 2.500000 60.844000 62.965820 36.881250 19557 2 0.000000 1 2.500000 53.956000 61.640224 40.393750 -19558 2 0.000000 -1.000000 2.500000 53.956000 61.640224 40.393750 +19558 2 0.000000 -1 2.500000 53.956000 61.640224 40.393750 19559 2 0.000000 1 2.500000 56.252000 57.663435 40.393750 19560 2 0.000000 -1 2.500000 56.252000 57.663435 40.393750 19561 2 0.000000 1 2.500000 58.548000 58.989032 43.906250 @@ -19579,7 +19579,7 @@ Atoms 19563 2 0.000000 1 2.500000 60.844000 62.965820 43.906250 19564 2 0.000000 -1 2.500000 60.844000 62.965820 43.906250 19565 2 0.000000 1 2.500000 53.956000 61.640224 47.418750 -19566 2 0.000000 -1.000000 2.500000 53.956000 61.640224 47.418750 +19566 2 0.000000 -1 2.500000 53.956000 61.640224 47.418750 19567 2 0.000000 1 2.500000 56.252000 57.663435 47.418750 19568 2 0.000000 -1 2.500000 56.252000 57.663435 47.418750 19569 2 0.000000 1 2.500000 58.548000 58.989032 50.931250 @@ -19587,7 +19587,7 @@ Atoms 19571 2 0.000000 1 2.500000 60.844000 62.965820 50.931250 19572 2 0.000000 -1 2.500000 60.844000 62.965820 50.931250 19573 2 0.000000 1 2.500000 53.956000 61.640224 54.443750 -19574 2 0.000000 -1.000000 2.500000 53.956000 61.640224 54.443750 +19574 2 0.000000 -1 2.500000 53.956000 61.640224 54.443750 19575 2 0.000000 1 2.500000 56.252000 57.663435 54.443750 19576 2 0.000000 -1 2.500000 56.252000 57.663435 54.443750 19577 2 0.000000 1 2.500000 58.548000 58.989032 57.956250 @@ -19595,7 +19595,7 @@ Atoms 19579 2 0.000000 1 2.500000 60.844000 62.965820 57.956250 19580 2 0.000000 -1 2.500000 60.844000 62.965820 57.956250 19581 2 0.000000 1 2.500000 53.956000 61.640224 61.468750 -19582 2 0.000000 -1.000000 2.500000 53.956000 61.640224 61.468750 +19582 2 0.000000 -1 2.500000 53.956000 61.640224 61.468750 19583 2 0.000000 1 2.500000 56.252000 57.663435 61.468750 19584 2 0.000000 -1 2.500000 56.252000 57.663435 61.468750 19585 2 0.000000 1 2.500000 63.140000 3.313991 1.756250 @@ -19603,7 +19603,7 @@ Atoms 19587 2 0.000000 1 2.500000 1.148000 7.290779 1.756250 19588 2 0.000000 -1 2.500000 1.148000 7.290779 1.756250 19589 2 0.000000 1 2.500000 58.548000 5.965183 5.268750 -19590 2 0.000000 -1.000000 2.500000 58.548000 5.965183 5.268750 +19590 2 0.000000 -1 2.500000 58.548000 5.965183 5.268750 19591 2 0.000000 1 2.500000 60.844000 1.988394 5.268750 19592 2 0.000000 -1 2.500000 60.844000 1.988394 5.268750 19593 2 0.000000 1 2.500000 63.140000 3.313991 8.781250 @@ -19611,7 +19611,7 @@ Atoms 19595 2 0.000000 1 2.500000 1.148000 7.290779 8.781250 19596 2 0.000000 -1 2.500000 1.148000 7.290779 8.781250 19597 2 0.000000 1 2.500000 58.548000 5.965183 12.293750 -19598 2 0.000000 -1.000000 2.500000 58.548000 5.965183 12.293750 +19598 2 0.000000 -1 2.500000 58.548000 5.965183 12.293750 19599 2 0.000000 1 2.500000 60.844000 1.988394 12.293750 19600 2 0.000000 -1 2.500000 60.844000 1.988394 12.293750 19601 2 0.000000 1 2.500000 63.140000 3.313991 15.806250 @@ -19619,7 +19619,7 @@ Atoms 19603 2 0.000000 1 2.500000 1.148000 7.290779 15.806250 19604 2 0.000000 -1 2.500000 1.148000 7.290779 15.806250 19605 2 0.000000 1 2.500000 58.548000 5.965183 19.318750 -19606 2 0.000000 -1.000000 2.500000 58.548000 5.965183 19.318750 +19606 2 0.000000 -1 2.500000 58.548000 5.965183 19.318750 19607 2 0.000000 1 2.500000 60.844000 1.988394 19.318750 19608 2 0.000000 -1 2.500000 60.844000 1.988394 19.318750 19609 2 0.000000 1 2.500000 63.140000 3.313991 22.831250 @@ -19627,7 +19627,7 @@ Atoms 19611 2 0.000000 1 2.500000 1.148000 7.290779 22.831250 19612 2 0.000000 -1 2.500000 1.148000 7.290779 22.831250 19613 2 0.000000 1 2.500000 58.548000 5.965183 26.343750 -19614 2 0.000000 -1.000000 2.500000 58.548000 5.965183 26.343750 +19614 2 0.000000 -1 2.500000 58.548000 5.965183 26.343750 19615 2 0.000000 1 2.500000 60.844000 1.988394 26.343750 19616 2 0.000000 -1 2.500000 60.844000 1.988394 26.343750 19617 2 0.000000 1 2.500000 63.140000 3.313991 29.856250 @@ -19635,7 +19635,7 @@ Atoms 19619 2 0.000000 1 2.500000 1.148000 7.290779 29.856250 19620 2 0.000000 -1 2.500000 1.148000 7.290779 29.856250 19621 2 0.000000 1 2.500000 58.548000 5.965183 33.368750 -19622 2 0.000000 -1.000000 2.500000 58.548000 5.965183 33.368750 +19622 2 0.000000 -1 2.500000 58.548000 5.965183 33.368750 19623 2 0.000000 1 2.500000 60.844000 1.988394 33.368750 19624 2 0.000000 -1 2.500000 60.844000 1.988394 33.368750 19625 2 0.000000 1 2.500000 63.140000 3.313991 36.881250 @@ -19643,7 +19643,7 @@ Atoms 19627 2 0.000000 1 2.500000 1.148000 7.290779 36.881250 19628 2 0.000000 -1 2.500000 1.148000 7.290779 36.881250 19629 2 0.000000 1 2.500000 58.548000 5.965183 40.393750 -19630 2 0.000000 -1.000000 2.500000 58.548000 5.965183 40.393750 +19630 2 0.000000 -1 2.500000 58.548000 5.965183 40.393750 19631 2 0.000000 1 2.500000 60.844000 1.988394 40.393750 19632 2 0.000000 -1 2.500000 60.844000 1.988394 40.393750 19633 2 0.000000 1 2.500000 63.140000 3.313991 43.906250 @@ -19651,7 +19651,7 @@ Atoms 19635 2 0.000000 1 2.500000 1.148000 7.290779 43.906250 19636 2 0.000000 -1 2.500000 1.148000 7.290779 43.906250 19637 2 0.000000 1 2.500000 58.548000 5.965183 47.418750 -19638 2 0.000000 -1.000000 2.500000 58.548000 5.965183 47.418750 +19638 2 0.000000 -1 2.500000 58.548000 5.965183 47.418750 19639 2 0.000000 1 2.500000 60.844000 1.988394 47.418750 19640 2 0.000000 -1 2.500000 60.844000 1.988394 47.418750 19641 2 0.000000 1 2.500000 63.140000 3.313991 50.931250 @@ -19659,7 +19659,7 @@ Atoms 19643 2 0.000000 1 2.500000 1.148000 7.290779 50.931250 19644 2 0.000000 -1 2.500000 1.148000 7.290779 50.931250 19645 2 0.000000 1 2.500000 58.548000 5.965183 54.443750 -19646 2 0.000000 -1.000000 2.500000 58.548000 5.965183 54.443750 +19646 2 0.000000 -1 2.500000 58.548000 5.965183 54.443750 19647 2 0.000000 1 2.500000 60.844000 1.988394 54.443750 19648 2 0.000000 -1 2.500000 60.844000 1.988394 54.443750 19649 2 0.000000 1 2.500000 63.140000 3.313991 57.956250 @@ -19667,7 +19667,7 @@ Atoms 19651 2 0.000000 1 2.500000 1.148000 7.290779 57.956250 19652 2 0.000000 -1 2.500000 1.148000 7.290779 57.956250 19653 2 0.000000 1 2.500000 58.548000 5.965183 61.468750 -19654 2 0.000000 -1.000000 2.500000 58.548000 5.965183 61.468750 +19654 2 0.000000 -1 2.500000 58.548000 5.965183 61.468750 19655 2 0.000000 1 2.500000 60.844000 1.988394 61.468750 19656 2 0.000000 -1 2.500000 60.844000 1.988394 61.468750 19657 2 0.000000 1 2.500000 63.140000 11.267568 1.756250 @@ -19675,7 +19675,7 @@ Atoms 19659 2 0.000000 1 2.500000 1.148000 15.244357 1.756250 19660 2 0.000000 -1 2.500000 1.148000 15.244357 1.756250 19661 2 0.000000 1 2.500000 58.548000 13.918760 5.268750 -19662 2 0.000000 -1.000000 2.500000 58.548000 13.918760 5.268750 +19662 2 0.000000 -1 2.500000 58.548000 13.918760 5.268750 19663 2 0.000000 1 2.500000 60.844000 9.941972 5.268750 19664 2 0.000000 -1 2.500000 60.844000 9.941972 5.268750 19665 2 0.000000 1 2.500000 63.140000 11.267568 8.781250 @@ -19683,7 +19683,7 @@ Atoms 19667 2 0.000000 1 2.500000 1.148000 15.244357 8.781250 19668 2 0.000000 -1 2.500000 1.148000 15.244357 8.781250 19669 2 0.000000 1 2.500000 58.548000 13.918760 12.293750 -19670 2 0.000000 -1.000000 2.500000 58.548000 13.918760 12.293750 +19670 2 0.000000 -1 2.500000 58.548000 13.918760 12.293750 19671 2 0.000000 1 2.500000 60.844000 9.941972 12.293750 19672 2 0.000000 -1 2.500000 60.844000 9.941972 12.293750 19673 2 0.000000 1 2.500000 63.140000 11.267568 15.806250 @@ -19691,7 +19691,7 @@ Atoms 19675 2 0.000000 1 2.500000 1.148000 15.244357 15.806250 19676 2 0.000000 -1 2.500000 1.148000 15.244357 15.806250 19677 2 0.000000 1 2.500000 58.548000 13.918760 19.318750 -19678 2 0.000000 -1.000000 2.500000 58.548000 13.918760 19.318750 +19678 2 0.000000 -1 2.500000 58.548000 13.918760 19.318750 19679 2 0.000000 1 2.500000 60.844000 9.941972 19.318750 19680 2 0.000000 -1 2.500000 60.844000 9.941972 19.318750 19681 2 0.000000 1 2.500000 63.140000 11.267568 22.831250 @@ -19699,7 +19699,7 @@ Atoms 19683 2 0.000000 1 2.500000 1.148000 15.244357 22.831250 19684 2 0.000000 -1 2.500000 1.148000 15.244357 22.831250 19685 2 0.000000 1 2.500000 58.548000 13.918760 26.343750 -19686 2 0.000000 -1.000000 2.500000 58.548000 13.918760 26.343750 +19686 2 0.000000 -1 2.500000 58.548000 13.918760 26.343750 19687 2 0.000000 1 2.500000 60.844000 9.941972 26.343750 19688 2 0.000000 -1 2.500000 60.844000 9.941972 26.343750 19689 2 0.000000 1 2.500000 63.140000 11.267568 29.856250 @@ -19707,7 +19707,7 @@ Atoms 19691 2 0.000000 1 2.500000 1.148000 15.244357 29.856250 19692 2 0.000000 -1 2.500000 1.148000 15.244357 29.856250 19693 2 0.000000 1 2.500000 58.548000 13.918760 33.368750 -19694 2 0.000000 -1.000000 2.500000 58.548000 13.918760 33.368750 +19694 2 0.000000 -1 2.500000 58.548000 13.918760 33.368750 19695 2 0.000000 1 2.500000 60.844000 9.941972 33.368750 19696 2 0.000000 -1 2.500000 60.844000 9.941972 33.368750 19697 2 0.000000 1 2.500000 63.140000 11.267568 36.881250 @@ -19715,7 +19715,7 @@ Atoms 19699 2 0.000000 1 2.500000 1.148000 15.244357 36.881250 19700 2 0.000000 -1 2.500000 1.148000 15.244357 36.881250 19701 2 0.000000 1 2.500000 58.548000 13.918760 40.393750 -19702 2 0.000000 -1.000000 2.500000 58.548000 13.918760 40.393750 +19702 2 0.000000 -1 2.500000 58.548000 13.918760 40.393750 19703 2 0.000000 1 2.500000 60.844000 9.941972 40.393750 19704 2 0.000000 -1 2.500000 60.844000 9.941972 40.393750 19705 2 0.000000 1 2.500000 63.140000 11.267568 43.906250 @@ -19723,7 +19723,7 @@ Atoms 19707 2 0.000000 1 2.500000 1.148000 15.244357 43.906250 19708 2 0.000000 -1 2.500000 1.148000 15.244357 43.906250 19709 2 0.000000 1 2.500000 58.548000 13.918760 47.418750 -19710 2 0.000000 -1.000000 2.500000 58.548000 13.918760 47.418750 +19710 2 0.000000 -1 2.500000 58.548000 13.918760 47.418750 19711 2 0.000000 1 2.500000 60.844000 9.941972 47.418750 19712 2 0.000000 -1 2.500000 60.844000 9.941972 47.418750 19713 2 0.000000 1 2.500000 63.140000 11.267568 50.931250 @@ -19731,7 +19731,7 @@ Atoms 19715 2 0.000000 1 2.500000 1.148000 15.244357 50.931250 19716 2 0.000000 -1 2.500000 1.148000 15.244357 50.931250 19717 2 0.000000 1 2.500000 58.548000 13.918760 54.443750 -19718 2 0.000000 -1.000000 2.500000 58.548000 13.918760 54.443750 +19718 2 0.000000 -1 2.500000 58.548000 13.918760 54.443750 19719 2 0.000000 1 2.500000 60.844000 9.941972 54.443750 19720 2 0.000000 -1 2.500000 60.844000 9.941972 54.443750 19721 2 0.000000 1 2.500000 63.140000 11.267568 57.956250 @@ -19739,7 +19739,7 @@ Atoms 19723 2 0.000000 1 2.500000 1.148000 15.244357 57.956250 19724 2 0.000000 -1 2.500000 1.148000 15.244357 57.956250 19725 2 0.000000 1 2.500000 58.548000 13.918760 61.468750 -19726 2 0.000000 -1.000000 2.500000 58.548000 13.918760 61.468750 +19726 2 0.000000 -1 2.500000 58.548000 13.918760 61.468750 19727 2 0.000000 1 2.500000 60.844000 9.941972 61.468750 19728 2 0.000000 -1 2.500000 60.844000 9.941972 61.468750 19729 2 0.000000 1 2.500000 63.140000 19.221145 1.756250 @@ -19747,7 +19747,7 @@ Atoms 19731 2 0.000000 1 2.500000 1.148000 23.197934 1.756250 19732 2 0.000000 -1 2.500000 1.148000 23.197934 1.756250 19733 2 0.000000 1 2.500000 58.548000 21.872338 5.268750 -19734 2 0.000000 -1.000000 2.500000 58.548000 21.872338 5.268750 +19734 2 0.000000 -1 2.500000 58.548000 21.872338 5.268750 19735 2 0.000000 1 2.500000 60.844000 17.895549 5.268750 19736 2 0.000000 -1 2.500000 60.844000 17.895549 5.268750 19737 2 0.000000 1 2.500000 63.140000 19.221145 8.781250 @@ -19755,7 +19755,7 @@ Atoms 19739 2 0.000000 1 2.500000 1.148000 23.197934 8.781250 19740 2 0.000000 -1 2.500000 1.148000 23.197934 8.781250 19741 2 0.000000 1 2.500000 58.548000 21.872338 12.293750 -19742 2 0.000000 -1.000000 2.500000 58.548000 21.872338 12.293750 +19742 2 0.000000 -1 2.500000 58.548000 21.872338 12.293750 19743 2 0.000000 1 2.500000 60.844000 17.895549 12.293750 19744 2 0.000000 -1 2.500000 60.844000 17.895549 12.293750 19745 2 0.000000 1 2.500000 63.140000 19.221145 15.806250 @@ -19763,7 +19763,7 @@ Atoms 19747 2 0.000000 1 2.500000 1.148000 23.197934 15.806250 19748 2 0.000000 -1 2.500000 1.148000 23.197934 15.806250 19749 2 0.000000 1 2.500000 58.548000 21.872338 19.318750 -19750 2 0.000000 -1.000000 2.500000 58.548000 21.872338 19.318750 +19750 2 0.000000 -1 2.500000 58.548000 21.872338 19.318750 19751 2 0.000000 1 2.500000 60.844000 17.895549 19.318750 19752 2 0.000000 -1 2.500000 60.844000 17.895549 19.318750 19753 2 0.000000 1 2.500000 63.140000 19.221145 22.831250 @@ -19771,7 +19771,7 @@ Atoms 19755 2 0.000000 1 2.500000 1.148000 23.197934 22.831250 19756 2 0.000000 -1 2.500000 1.148000 23.197934 22.831250 19757 2 0.000000 1 2.500000 58.548000 21.872338 26.343750 -19758 2 0.000000 -1.000000 2.500000 58.548000 21.872338 26.343750 +19758 2 0.000000 -1 2.500000 58.548000 21.872338 26.343750 19759 2 0.000000 1 2.500000 60.844000 17.895549 26.343750 19760 2 0.000000 -1 2.500000 60.844000 17.895549 26.343750 19761 2 0.000000 1 2.500000 63.140000 19.221145 29.856250 @@ -19779,7 +19779,7 @@ Atoms 19763 2 0.000000 1 2.500000 1.148000 23.197934 29.856250 19764 2 0.000000 -1 2.500000 1.148000 23.197934 29.856250 19765 2 0.000000 1 2.500000 58.548000 21.872338 33.368750 -19766 2 0.000000 -1.000000 2.500000 58.548000 21.872338 33.368750 +19766 2 0.000000 -1 2.500000 58.548000 21.872338 33.368750 19767 2 0.000000 1 2.500000 60.844000 17.895549 33.368750 19768 2 0.000000 -1 2.500000 60.844000 17.895549 33.368750 19769 2 0.000000 1 2.500000 63.140000 19.221145 36.881250 @@ -19787,7 +19787,7 @@ Atoms 19771 2 0.000000 1 2.500000 1.148000 23.197934 36.881250 19772 2 0.000000 -1 2.500000 1.148000 23.197934 36.881250 19773 2 0.000000 1 2.500000 58.548000 21.872338 40.393750 -19774 2 0.000000 -1.000000 2.500000 58.548000 21.872338 40.393750 +19774 2 0.000000 -1 2.500000 58.548000 21.872338 40.393750 19775 2 0.000000 1 2.500000 60.844000 17.895549 40.393750 19776 2 0.000000 -1 2.500000 60.844000 17.895549 40.393750 19777 2 0.000000 1 2.500000 63.140000 19.221145 43.906250 @@ -19795,7 +19795,7 @@ Atoms 19779 2 0.000000 1 2.500000 1.148000 23.197934 43.906250 19780 2 0.000000 -1 2.500000 1.148000 23.197934 43.906250 19781 2 0.000000 1 2.500000 58.548000 21.872338 47.418750 -19782 2 0.000000 -1.000000 2.500000 58.548000 21.872338 47.418750 +19782 2 0.000000 -1 2.500000 58.548000 21.872338 47.418750 19783 2 0.000000 1 2.500000 60.844000 17.895549 47.418750 19784 2 0.000000 -1 2.500000 60.844000 17.895549 47.418750 19785 2 0.000000 1 2.500000 63.140000 19.221145 50.931250 @@ -19803,7 +19803,7 @@ Atoms 19787 2 0.000000 1 2.500000 1.148000 23.197934 50.931250 19788 2 0.000000 -1 2.500000 1.148000 23.197934 50.931250 19789 2 0.000000 1 2.500000 58.548000 21.872338 54.443750 -19790 2 0.000000 -1.000000 2.500000 58.548000 21.872338 54.443750 +19790 2 0.000000 -1 2.500000 58.548000 21.872338 54.443750 19791 2 0.000000 1 2.500000 60.844000 17.895549 54.443750 19792 2 0.000000 -1 2.500000 60.844000 17.895549 54.443750 19793 2 0.000000 1 2.500000 63.140000 19.221145 57.956250 @@ -19811,7 +19811,7 @@ Atoms 19795 2 0.000000 1 2.500000 1.148000 23.197934 57.956250 19796 2 0.000000 -1 2.500000 1.148000 23.197934 57.956250 19797 2 0.000000 1 2.500000 58.548000 21.872338 61.468750 -19798 2 0.000000 -1.000000 2.500000 58.548000 21.872338 61.468750 +19798 2 0.000000 -1 2.500000 58.548000 21.872338 61.468750 19799 2 0.000000 1 2.500000 60.844000 17.895549 61.468750 19800 2 0.000000 -1 2.500000 60.844000 17.895549 61.468750 19801 2 0.000000 1 2.500000 63.140000 27.174722 1.756250 @@ -19819,7 +19819,7 @@ Atoms 19803 2 0.000000 1 2.500000 1.148000 31.151511 1.756250 19804 2 0.000000 -1 2.500000 1.148000 31.151511 1.756250 19805 2 0.000000 1 2.500000 58.548000 29.825915 5.268750 -19806 2 0.000000 -1.000000 2.500000 58.548000 29.825915 5.268750 +19806 2 0.000000 -1 2.500000 58.548000 29.825915 5.268750 19807 2 0.000000 1 2.500000 60.844000 25.849126 5.268750 19808 2 0.000000 -1 2.500000 60.844000 25.849126 5.268750 19809 2 0.000000 1 2.500000 63.140000 27.174722 8.781250 @@ -19827,7 +19827,7 @@ Atoms 19811 2 0.000000 1 2.500000 1.148000 31.151511 8.781250 19812 2 0.000000 -1 2.500000 1.148000 31.151511 8.781250 19813 2 0.000000 1 2.500000 58.548000 29.825915 12.293750 -19814 2 0.000000 -1.000000 2.500000 58.548000 29.825915 12.293750 +19814 2 0.000000 -1 2.500000 58.548000 29.825915 12.293750 19815 2 0.000000 1 2.500000 60.844000 25.849126 12.293750 19816 2 0.000000 -1 2.500000 60.844000 25.849126 12.293750 19817 2 0.000000 1 2.500000 63.140000 27.174722 15.806250 @@ -19835,7 +19835,7 @@ Atoms 19819 2 0.000000 1 2.500000 1.148000 31.151511 15.806250 19820 2 0.000000 -1 2.500000 1.148000 31.151511 15.806250 19821 2 0.000000 1 2.500000 58.548000 29.825915 19.318750 -19822 2 0.000000 -1.000000 2.500000 58.548000 29.825915 19.318750 +19822 2 0.000000 -1 2.500000 58.548000 29.825915 19.318750 19823 2 0.000000 1 2.500000 60.844000 25.849126 19.318750 19824 2 0.000000 -1 2.500000 60.844000 25.849126 19.318750 19825 2 0.000000 1 2.500000 63.140000 27.174722 22.831250 @@ -19843,7 +19843,7 @@ Atoms 19827 2 0.000000 1 2.500000 1.148000 31.151511 22.831250 19828 2 0.000000 -1 2.500000 1.148000 31.151511 22.831250 19829 2 0.000000 1 2.500000 58.548000 29.825915 26.343750 -19830 2 0.000000 -1.000000 2.500000 58.548000 29.825915 26.343750 +19830 2 0.000000 -1 2.500000 58.548000 29.825915 26.343750 19831 2 0.000000 1 2.500000 60.844000 25.849126 26.343750 19832 2 0.000000 -1 2.500000 60.844000 25.849126 26.343750 19833 2 0.000000 1 2.500000 63.140000 27.174722 29.856250 @@ -19851,7 +19851,7 @@ Atoms 19835 2 0.000000 1 2.500000 1.148000 31.151511 29.856250 19836 2 0.000000 -1 2.500000 1.148000 31.151511 29.856250 19837 2 0.000000 1 2.500000 58.548000 29.825915 33.368750 -19838 2 0.000000 -1.000000 2.500000 58.548000 29.825915 33.368750 +19838 2 0.000000 -1 2.500000 58.548000 29.825915 33.368750 19839 2 0.000000 1 2.500000 60.844000 25.849126 33.368750 19840 2 0.000000 -1 2.500000 60.844000 25.849126 33.368750 19841 2 0.000000 1 2.500000 63.140000 27.174722 36.881250 @@ -19859,7 +19859,7 @@ Atoms 19843 2 0.000000 1 2.500000 1.148000 31.151511 36.881250 19844 2 0.000000 -1 2.500000 1.148000 31.151511 36.881250 19845 2 0.000000 1 2.500000 58.548000 29.825915 40.393750 -19846 2 0.000000 -1.000000 2.500000 58.548000 29.825915 40.393750 +19846 2 0.000000 -1 2.500000 58.548000 29.825915 40.393750 19847 2 0.000000 1 2.500000 60.844000 25.849126 40.393750 19848 2 0.000000 -1 2.500000 60.844000 25.849126 40.393750 19849 2 0.000000 1 2.500000 63.140000 27.174722 43.906250 @@ -19867,7 +19867,7 @@ Atoms 19851 2 0.000000 1 2.500000 1.148000 31.151511 43.906250 19852 2 0.000000 -1 2.500000 1.148000 31.151511 43.906250 19853 2 0.000000 1 2.500000 58.548000 29.825915 47.418750 -19854 2 0.000000 -1.000000 2.500000 58.548000 29.825915 47.418750 +19854 2 0.000000 -1 2.500000 58.548000 29.825915 47.418750 19855 2 0.000000 1 2.500000 60.844000 25.849126 47.418750 19856 2 0.000000 -1 2.500000 60.844000 25.849126 47.418750 19857 2 0.000000 1 2.500000 63.140000 27.174722 50.931250 @@ -19875,7 +19875,7 @@ Atoms 19859 2 0.000000 1 2.500000 1.148000 31.151511 50.931250 19860 2 0.000000 -1 2.500000 1.148000 31.151511 50.931250 19861 2 0.000000 1 2.500000 58.548000 29.825915 54.443750 -19862 2 0.000000 -1.000000 2.500000 58.548000 29.825915 54.443750 +19862 2 0.000000 -1 2.500000 58.548000 29.825915 54.443750 19863 2 0.000000 1 2.500000 60.844000 25.849126 54.443750 19864 2 0.000000 -1 2.500000 60.844000 25.849126 54.443750 19865 2 0.000000 1 2.500000 63.140000 27.174722 57.956250 @@ -19883,7 +19883,7 @@ Atoms 19867 2 0.000000 1 2.500000 1.148000 31.151511 57.956250 19868 2 0.000000 -1 2.500000 1.148000 31.151511 57.956250 19869 2 0.000000 1 2.500000 58.548000 29.825915 61.468750 -19870 2 0.000000 -1.000000 2.500000 58.548000 29.825915 61.468750 +19870 2 0.000000 -1 2.500000 58.548000 29.825915 61.468750 19871 2 0.000000 1 2.500000 60.844000 25.849126 61.468750 19872 2 0.000000 -1 2.500000 60.844000 25.849126 61.468750 19873 2 0.000000 1 2.500000 63.140000 35.128300 1.756250 @@ -19891,7 +19891,7 @@ Atoms 19875 2 0.000000 1 2.500000 1.148000 39.105088 1.756250 19876 2 0.000000 -1 2.500000 1.148000 39.105088 1.756250 19877 2 0.000000 1 2.500000 58.548000 37.779492 5.268750 -19878 2 0.000000 -1.000000 2.500000 58.548000 37.779492 5.268750 +19878 2 0.000000 -1 2.500000 58.548000 37.779492 5.268750 19879 2 0.000000 1 2.500000 60.844000 33.802704 5.268750 19880 2 0.000000 -1 2.500000 60.844000 33.802704 5.268750 19881 2 0.000000 1 2.500000 63.140000 35.128300 8.781250 @@ -19899,7 +19899,7 @@ Atoms 19883 2 0.000000 1 2.500000 1.148000 39.105088 8.781250 19884 2 0.000000 -1 2.500000 1.148000 39.105088 8.781250 19885 2 0.000000 1 2.500000 58.548000 37.779492 12.293750 -19886 2 0.000000 -1.000000 2.500000 58.548000 37.779492 12.293750 +19886 2 0.000000 -1 2.500000 58.548000 37.779492 12.293750 19887 2 0.000000 1 2.500000 60.844000 33.802704 12.293750 19888 2 0.000000 -1 2.500000 60.844000 33.802704 12.293750 19889 2 0.000000 1 2.500000 63.140000 35.128300 15.806250 @@ -19907,7 +19907,7 @@ Atoms 19891 2 0.000000 1 2.500000 1.148000 39.105088 15.806250 19892 2 0.000000 -1 2.500000 1.148000 39.105088 15.806250 19893 2 0.000000 1 2.500000 58.548000 37.779492 19.318750 -19894 2 0.000000 -1.000000 2.500000 58.548000 37.779492 19.318750 +19894 2 0.000000 -1 2.500000 58.548000 37.779492 19.318750 19895 2 0.000000 1 2.500000 60.844000 33.802704 19.318750 19896 2 0.000000 -1 2.500000 60.844000 33.802704 19.318750 19897 2 0.000000 1 2.500000 63.140000 35.128300 22.831250 @@ -19915,7 +19915,7 @@ Atoms 19899 2 0.000000 1 2.500000 1.148000 39.105088 22.831250 19900 2 0.000000 -1 2.500000 1.148000 39.105088 22.831250 19901 2 0.000000 1 2.500000 58.548000 37.779492 26.343750 -19902 2 0.000000 -1.000000 2.500000 58.548000 37.779492 26.343750 +19902 2 0.000000 -1 2.500000 58.548000 37.779492 26.343750 19903 2 0.000000 1 2.500000 60.844000 33.802704 26.343750 19904 2 0.000000 -1 2.500000 60.844000 33.802704 26.343750 19905 2 0.000000 1 2.500000 63.140000 35.128300 29.856250 @@ -19923,7 +19923,7 @@ Atoms 19907 2 0.000000 1 2.500000 1.148000 39.105088 29.856250 19908 2 0.000000 -1 2.500000 1.148000 39.105088 29.856250 19909 2 0.000000 1 2.500000 58.548000 37.779492 33.368750 -19910 2 0.000000 -1.000000 2.500000 58.548000 37.779492 33.368750 +19910 2 0.000000 -1 2.500000 58.548000 37.779492 33.368750 19911 2 0.000000 1 2.500000 60.844000 33.802704 33.368750 19912 2 0.000000 -1 2.500000 60.844000 33.802704 33.368750 19913 2 0.000000 1 2.500000 63.140000 35.128300 36.881250 @@ -19931,7 +19931,7 @@ Atoms 19915 2 0.000000 1 2.500000 1.148000 39.105088 36.881250 19916 2 0.000000 -1 2.500000 1.148000 39.105088 36.881250 19917 2 0.000000 1 2.500000 58.548000 37.779492 40.393750 -19918 2 0.000000 -1.000000 2.500000 58.548000 37.779492 40.393750 +19918 2 0.000000 -1 2.500000 58.548000 37.779492 40.393750 19919 2 0.000000 1 2.500000 60.844000 33.802704 40.393750 19920 2 0.000000 -1 2.500000 60.844000 33.802704 40.393750 19921 2 0.000000 1 2.500000 63.140000 35.128300 43.906250 @@ -19939,7 +19939,7 @@ Atoms 19923 2 0.000000 1 2.500000 1.148000 39.105088 43.906250 19924 2 0.000000 -1 2.500000 1.148000 39.105088 43.906250 19925 2 0.000000 1 2.500000 58.548000 37.779492 47.418750 -19926 2 0.000000 -1.000000 2.500000 58.548000 37.779492 47.418750 +19926 2 0.000000 -1 2.500000 58.548000 37.779492 47.418750 19927 2 0.000000 1 2.500000 60.844000 33.802704 47.418750 19928 2 0.000000 -1 2.500000 60.844000 33.802704 47.418750 19929 2 0.000000 1 2.500000 63.140000 35.128300 50.931250 @@ -19947,7 +19947,7 @@ Atoms 19931 2 0.000000 1 2.500000 1.148000 39.105088 50.931250 19932 2 0.000000 -1 2.500000 1.148000 39.105088 50.931250 19933 2 0.000000 1 2.500000 58.548000 37.779492 54.443750 -19934 2 0.000000 -1.000000 2.500000 58.548000 37.779492 54.443750 +19934 2 0.000000 -1 2.500000 58.548000 37.779492 54.443750 19935 2 0.000000 1 2.500000 60.844000 33.802704 54.443750 19936 2 0.000000 -1 2.500000 60.844000 33.802704 54.443750 19937 2 0.000000 1 2.500000 63.140000 35.128300 57.956250 @@ -19955,7 +19955,7 @@ Atoms 19939 2 0.000000 1 2.500000 1.148000 39.105088 57.956250 19940 2 0.000000 -1 2.500000 1.148000 39.105088 57.956250 19941 2 0.000000 1 2.500000 58.548000 37.779492 61.468750 -19942 2 0.000000 -1.000000 2.500000 58.548000 37.779492 61.468750 +19942 2 0.000000 -1 2.500000 58.548000 37.779492 61.468750 19943 2 0.000000 1 2.500000 60.844000 33.802704 61.468750 19944 2 0.000000 -1 2.500000 60.844000 33.802704 61.468750 19945 2 0.000000 1 2.500000 63.140000 43.081877 1.756250 @@ -19963,7 +19963,7 @@ Atoms 19947 2 0.000000 1 2.500000 1.148000 47.058666 1.756250 19948 2 0.000000 -1 2.500000 1.148000 47.058666 1.756250 19949 2 0.000000 1 2.500000 58.548000 45.733070 5.268750 -19950 2 0.000000 -1.000000 2.500000 58.548000 45.733070 5.268750 +19950 2 0.000000 -1 2.500000 58.548000 45.733070 5.268750 19951 2 0.000000 1 2.500000 60.844000 41.756281 5.268750 19952 2 0.000000 -1 2.500000 60.844000 41.756281 5.268750 19953 2 0.000000 1 2.500000 63.140000 43.081877 8.781250 @@ -19971,7 +19971,7 @@ Atoms 19955 2 0.000000 1 2.500000 1.148000 47.058666 8.781250 19956 2 0.000000 -1 2.500000 1.148000 47.058666 8.781250 19957 2 0.000000 1 2.500000 58.548000 45.733070 12.293750 -19958 2 0.000000 -1.000000 2.500000 58.548000 45.733070 12.293750 +19958 2 0.000000 -1 2.500000 58.548000 45.733070 12.293750 19959 2 0.000000 1 2.500000 60.844000 41.756281 12.293750 19960 2 0.000000 -1 2.500000 60.844000 41.756281 12.293750 19961 2 0.000000 1 2.500000 63.140000 43.081877 15.806250 @@ -19979,7 +19979,7 @@ Atoms 19963 2 0.000000 1 2.500000 1.148000 47.058666 15.806250 19964 2 0.000000 -1 2.500000 1.148000 47.058666 15.806250 19965 2 0.000000 1 2.500000 58.548000 45.733070 19.318750 -19966 2 0.000000 -1.000000 2.500000 58.548000 45.733070 19.318750 +19966 2 0.000000 -1 2.500000 58.548000 45.733070 19.318750 19967 2 0.000000 1 2.500000 60.844000 41.756281 19.318750 19968 2 0.000000 -1 2.500000 60.844000 41.756281 19.318750 19969 2 0.000000 1 2.500000 63.140000 43.081877 22.831250 @@ -19987,7 +19987,7 @@ Atoms 19971 2 0.000000 1 2.500000 1.148000 47.058666 22.831250 19972 2 0.000000 -1 2.500000 1.148000 47.058666 22.831250 19973 2 0.000000 1 2.500000 58.548000 45.733070 26.343750 -19974 2 0.000000 -1.000000 2.500000 58.548000 45.733070 26.343750 +19974 2 0.000000 -1 2.500000 58.548000 45.733070 26.343750 19975 2 0.000000 1 2.500000 60.844000 41.756281 26.343750 19976 2 0.000000 -1 2.500000 60.844000 41.756281 26.343750 19977 2 0.000000 1 2.500000 63.140000 43.081877 29.856250 @@ -19995,7 +19995,7 @@ Atoms 19979 2 0.000000 1 2.500000 1.148000 47.058666 29.856250 19980 2 0.000000 -1 2.500000 1.148000 47.058666 29.856250 19981 2 0.000000 1 2.500000 58.548000 45.733070 33.368750 -19982 2 0.000000 -1.000000 2.500000 58.548000 45.733070 33.368750 +19982 2 0.000000 -1 2.500000 58.548000 45.733070 33.368750 19983 2 0.000000 1 2.500000 60.844000 41.756281 33.368750 19984 2 0.000000 -1 2.500000 60.844000 41.756281 33.368750 19985 2 0.000000 1 2.500000 63.140000 43.081877 36.881250 @@ -20003,7 +20003,7 @@ Atoms 19987 2 0.000000 1 2.500000 1.148000 47.058666 36.881250 19988 2 0.000000 -1 2.500000 1.148000 47.058666 36.881250 19989 2 0.000000 1 2.500000 58.548000 45.733070 40.393750 -19990 2 0.000000 -1.000000 2.500000 58.548000 45.733070 40.393750 +19990 2 0.000000 -1 2.500000 58.548000 45.733070 40.393750 19991 2 0.000000 1 2.500000 60.844000 41.756281 40.393750 19992 2 0.000000 -1 2.500000 60.844000 41.756281 40.393750 19993 2 0.000000 1 2.500000 63.140000 43.081877 43.906250 @@ -20011,7 +20011,7 @@ Atoms 19995 2 0.000000 1 2.500000 1.148000 47.058666 43.906250 19996 2 0.000000 -1 2.500000 1.148000 47.058666 43.906250 19997 2 0.000000 1 2.500000 58.548000 45.733070 47.418750 -19998 2 0.000000 -1.000000 2.500000 58.548000 45.733070 47.418750 +19998 2 0.000000 -1 2.500000 58.548000 45.733070 47.418750 19999 2 0.000000 1 2.500000 60.844000 41.756281 47.418750 20000 2 0.000000 -1 2.500000 60.844000 41.756281 47.418750 20001 2 0.000000 1 2.500000 63.140000 43.081877 50.931250 @@ -20019,7 +20019,7 @@ Atoms 20003 2 0.000000 1 2.500000 1.148000 47.058666 50.931250 20004 2 0.000000 -1 2.500000 1.148000 47.058666 50.931250 20005 2 0.000000 1 2.500000 58.548000 45.733070 54.443750 -20006 2 0.000000 -1.000000 2.500000 58.548000 45.733070 54.443750 +20006 2 0.000000 -1 2.500000 58.548000 45.733070 54.443750 20007 2 0.000000 1 2.500000 60.844000 41.756281 54.443750 20008 2 0.000000 -1 2.500000 60.844000 41.756281 54.443750 20009 2 0.000000 1 2.500000 63.140000 43.081877 57.956250 @@ -20027,7 +20027,7 @@ Atoms 20011 2 0.000000 1 2.500000 1.148000 47.058666 57.956250 20012 2 0.000000 -1 2.500000 1.148000 47.058666 57.956250 20013 2 0.000000 1 2.500000 58.548000 45.733070 61.468750 -20014 2 0.000000 -1.000000 2.500000 58.548000 45.733070 61.468750 +20014 2 0.000000 -1 2.500000 58.548000 45.733070 61.468750 20015 2 0.000000 1 2.500000 60.844000 41.756281 61.468750 20016 2 0.000000 -1 2.500000 60.844000 41.756281 61.468750 20017 2 0.000000 1 2.500000 63.140000 51.035454 1.756250 @@ -20035,7 +20035,7 @@ Atoms 20019 2 0.000000 1 2.500000 1.148000 55.012243 1.756250 20020 2 0.000000 -1 2.500000 1.148000 55.012243 1.756250 20021 2 0.000000 1 2.500000 58.548000 53.686647 5.268750 -20022 2 0.000000 -1.000000 2.500000 58.548000 53.686647 5.268750 +20022 2 0.000000 -1 2.500000 58.548000 53.686647 5.268750 20023 2 0.000000 1 2.500000 60.844000 49.709858 5.268750 20024 2 0.000000 -1 2.500000 60.844000 49.709858 5.268750 20025 2 0.000000 1 2.500000 63.140000 51.035454 8.781250 @@ -20043,7 +20043,7 @@ Atoms 20027 2 0.000000 1 2.500000 1.148000 55.012243 8.781250 20028 2 0.000000 -1 2.500000 1.148000 55.012243 8.781250 20029 2 0.000000 1 2.500000 58.548000 53.686647 12.293750 -20030 2 0.000000 -1.000000 2.500000 58.548000 53.686647 12.293750 +20030 2 0.000000 -1 2.500000 58.548000 53.686647 12.293750 20031 2 0.000000 1 2.500000 60.844000 49.709858 12.293750 20032 2 0.000000 -1 2.500000 60.844000 49.709858 12.293750 20033 2 0.000000 1 2.500000 63.140000 51.035454 15.806250 @@ -20051,7 +20051,7 @@ Atoms 20035 2 0.000000 1 2.500000 1.148000 55.012243 15.806250 20036 2 0.000000 -1 2.500000 1.148000 55.012243 15.806250 20037 2 0.000000 1 2.500000 58.548000 53.686647 19.318750 -20038 2 0.000000 -1.000000 2.500000 58.548000 53.686647 19.318750 +20038 2 0.000000 -1 2.500000 58.548000 53.686647 19.318750 20039 2 0.000000 1 2.500000 60.844000 49.709858 19.318750 20040 2 0.000000 -1 2.500000 60.844000 49.709858 19.318750 20041 2 0.000000 1 2.500000 63.140000 51.035454 22.831250 @@ -20059,7 +20059,7 @@ Atoms 20043 2 0.000000 1 2.500000 1.148000 55.012243 22.831250 20044 2 0.000000 -1 2.500000 1.148000 55.012243 22.831250 20045 2 0.000000 1 2.500000 58.548000 53.686647 26.343750 -20046 2 0.000000 -1.000000 2.500000 58.548000 53.686647 26.343750 +20046 2 0.000000 -1 2.500000 58.548000 53.686647 26.343750 20047 2 0.000000 1 2.500000 60.844000 49.709858 26.343750 20048 2 0.000000 -1 2.500000 60.844000 49.709858 26.343750 20049 2 0.000000 1 2.500000 63.140000 51.035454 29.856250 @@ -20067,7 +20067,7 @@ Atoms 20051 2 0.000000 1 2.500000 1.148000 55.012243 29.856250 20052 2 0.000000 -1 2.500000 1.148000 55.012243 29.856250 20053 2 0.000000 1 2.500000 58.548000 53.686647 33.368750 -20054 2 0.000000 -1.000000 2.500000 58.548000 53.686647 33.368750 +20054 2 0.000000 -1 2.500000 58.548000 53.686647 33.368750 20055 2 0.000000 1 2.500000 60.844000 49.709858 33.368750 20056 2 0.000000 -1 2.500000 60.844000 49.709858 33.368750 20057 2 0.000000 1 2.500000 63.140000 51.035454 36.881250 @@ -20075,7 +20075,7 @@ Atoms 20059 2 0.000000 1 2.500000 1.148000 55.012243 36.881250 20060 2 0.000000 -1 2.500000 1.148000 55.012243 36.881250 20061 2 0.000000 1 2.500000 58.548000 53.686647 40.393750 -20062 2 0.000000 -1.000000 2.500000 58.548000 53.686647 40.393750 +20062 2 0.000000 -1 2.500000 58.548000 53.686647 40.393750 20063 2 0.000000 1 2.500000 60.844000 49.709858 40.393750 20064 2 0.000000 -1 2.500000 60.844000 49.709858 40.393750 20065 2 0.000000 1 2.500000 63.140000 51.035454 43.906250 @@ -20083,7 +20083,7 @@ Atoms 20067 2 0.000000 1 2.500000 1.148000 55.012243 43.906250 20068 2 0.000000 -1 2.500000 1.148000 55.012243 43.906250 20069 2 0.000000 1 2.500000 58.548000 53.686647 47.418750 -20070 2 0.000000 -1.000000 2.500000 58.548000 53.686647 47.418750 +20070 2 0.000000 -1 2.500000 58.548000 53.686647 47.418750 20071 2 0.000000 1 2.500000 60.844000 49.709858 47.418750 20072 2 0.000000 -1 2.500000 60.844000 49.709858 47.418750 20073 2 0.000000 1 2.500000 63.140000 51.035454 50.931250 @@ -20091,7 +20091,7 @@ Atoms 20075 2 0.000000 1 2.500000 1.148000 55.012243 50.931250 20076 2 0.000000 -1 2.500000 1.148000 55.012243 50.931250 20077 2 0.000000 1 2.500000 58.548000 53.686647 54.443750 -20078 2 0.000000 -1.000000 2.500000 58.548000 53.686647 54.443750 +20078 2 0.000000 -1 2.500000 58.548000 53.686647 54.443750 20079 2 0.000000 1 2.500000 60.844000 49.709858 54.443750 20080 2 0.000000 -1 2.500000 60.844000 49.709858 54.443750 20081 2 0.000000 1 2.500000 63.140000 51.035454 57.956250 @@ -20099,7 +20099,7 @@ Atoms 20083 2 0.000000 1 2.500000 1.148000 55.012243 57.956250 20084 2 0.000000 -1 2.500000 1.148000 55.012243 57.956250 20085 2 0.000000 1 2.500000 58.548000 53.686647 61.468750 -20086 2 0.000000 -1.000000 2.500000 58.548000 53.686647 61.468750 +20086 2 0.000000 -1 2.500000 58.548000 53.686647 61.468750 20087 2 0.000000 1 2.500000 60.844000 49.709858 61.468750 20088 2 0.000000 -1 2.500000 60.844000 49.709858 61.468750 20089 2 0.000000 1 2.500000 63.140000 58.989032 1.756250 @@ -20107,7 +20107,7 @@ Atoms 20091 2 0.000000 1 2.500000 1.148000 62.965820 1.756250 20092 2 0.000000 -1 2.500000 1.148000 62.965820 1.756250 20093 2 0.000000 1 2.500000 58.548000 61.640224 5.268750 -20094 2 0.000000 -1.000000 2.500000 58.548000 61.640224 5.268750 +20094 2 0.000000 -1 2.500000 58.548000 61.640224 5.268750 20095 2 0.000000 1 2.500000 60.844000 57.663435 5.268750 20096 2 0.000000 -1 2.500000 60.844000 57.663435 5.268750 20097 2 0.000000 1 2.500000 63.140000 58.989032 8.781250 @@ -20115,7 +20115,7 @@ Atoms 20099 2 0.000000 1 2.500000 1.148000 62.965820 8.781250 20100 2 0.000000 -1 2.500000 1.148000 62.965820 8.781250 20101 2 0.000000 1 2.500000 58.548000 61.640224 12.293750 -20102 2 0.000000 -1.000000 2.500000 58.548000 61.640224 12.293750 +20102 2 0.000000 -1 2.500000 58.548000 61.640224 12.293750 20103 2 0.000000 1 2.500000 60.844000 57.663435 12.293750 20104 2 0.000000 -1 2.500000 60.844000 57.663435 12.293750 20105 2 0.000000 1 2.500000 63.140000 58.989032 15.806250 @@ -20123,7 +20123,7 @@ Atoms 20107 2 0.000000 1 2.500000 1.148000 62.965820 15.806250 20108 2 0.000000 -1 2.500000 1.148000 62.965820 15.806250 20109 2 0.000000 1 2.500000 58.548000 61.640224 19.318750 -20110 2 0.000000 -1.000000 2.500000 58.548000 61.640224 19.318750 +20110 2 0.000000 -1 2.500000 58.548000 61.640224 19.318750 20111 2 0.000000 1 2.500000 60.844000 57.663435 19.318750 20112 2 0.000000 -1 2.500000 60.844000 57.663435 19.318750 20113 2 0.000000 1 2.500000 63.140000 58.989032 22.831250 @@ -20131,7 +20131,7 @@ Atoms 20115 2 0.000000 1 2.500000 1.148000 62.965820 22.831250 20116 2 0.000000 -1 2.500000 1.148000 62.965820 22.831250 20117 2 0.000000 1 2.500000 58.548000 61.640224 26.343750 -20118 2 0.000000 -1.000000 2.500000 58.548000 61.640224 26.343750 +20118 2 0.000000 -1 2.500000 58.548000 61.640224 26.343750 20119 2 0.000000 1 2.500000 60.844000 57.663435 26.343750 20120 2 0.000000 -1 2.500000 60.844000 57.663435 26.343750 20121 2 0.000000 1 2.500000 63.140000 58.989032 29.856250 @@ -20139,7 +20139,7 @@ Atoms 20123 2 0.000000 1 2.500000 1.148000 62.965820 29.856250 20124 2 0.000000 -1 2.500000 1.148000 62.965820 29.856250 20125 2 0.000000 1 2.500000 58.548000 61.640224 33.368750 -20126 2 0.000000 -1.000000 2.500000 58.548000 61.640224 33.368750 +20126 2 0.000000 -1 2.500000 58.548000 61.640224 33.368750 20127 2 0.000000 1 2.500000 60.844000 57.663435 33.368750 20128 2 0.000000 -1 2.500000 60.844000 57.663435 33.368750 20129 2 0.000000 1 2.500000 63.140000 58.989032 36.881250 @@ -20147,7 +20147,7 @@ Atoms 20131 2 0.000000 1 2.500000 1.148000 62.965820 36.881250 20132 2 0.000000 -1 2.500000 1.148000 62.965820 36.881250 20133 2 0.000000 1 2.500000 58.548000 61.640224 40.393750 -20134 2 0.000000 -1.000000 2.500000 58.548000 61.640224 40.393750 +20134 2 0.000000 -1 2.500000 58.548000 61.640224 40.393750 20135 2 0.000000 1 2.500000 60.844000 57.663435 40.393750 20136 2 0.000000 -1 2.500000 60.844000 57.663435 40.393750 20137 2 0.000000 1 2.500000 63.140000 58.989032 43.906250 @@ -20155,7 +20155,7 @@ Atoms 20139 2 0.000000 1 2.500000 1.148000 62.965820 43.906250 20140 2 0.000000 -1 2.500000 1.148000 62.965820 43.906250 20141 2 0.000000 1 2.500000 58.548000 61.640224 47.418750 -20142 2 0.000000 -1.000000 2.500000 58.548000 61.640224 47.418750 +20142 2 0.000000 -1 2.500000 58.548000 61.640224 47.418750 20143 2 0.000000 1 2.500000 60.844000 57.663435 47.418750 20144 2 0.000000 -1 2.500000 60.844000 57.663435 47.418750 20145 2 0.000000 1 2.500000 63.140000 58.989032 50.931250 @@ -20163,7 +20163,7 @@ Atoms 20147 2 0.000000 1 2.500000 1.148000 62.965820 50.931250 20148 2 0.000000 -1 2.500000 1.148000 62.965820 50.931250 20149 2 0.000000 1 2.500000 58.548000 61.640224 54.443750 -20150 2 0.000000 -1.000000 2.500000 58.548000 61.640224 54.443750 +20150 2 0.000000 -1 2.500000 58.548000 61.640224 54.443750 20151 2 0.000000 1 2.500000 60.844000 57.663435 54.443750 20152 2 0.000000 -1 2.500000 60.844000 57.663435 54.443750 20153 2 0.000000 1 2.500000 63.140000 58.989032 57.956250 @@ -20171,6 +20171,6 @@ Atoms 20155 2 0.000000 1 2.500000 1.148000 62.965820 57.956250 20156 2 0.000000 -1 2.500000 1.148000 62.965820 57.956250 20157 2 0.000000 1 2.500000 58.548000 61.640224 61.468750 -20158 2 0.000000 -1.000000 2.500000 58.548000 61.640224 61.468750 +20158 2 0.000000 -1 2.500000 58.548000 61.640224 61.468750 20159 2 0.000000 1 2.500000 60.844000 57.663435 61.468750 20160 2 0.000000 -1 2.500000 60.844000 57.663435 61.468750 diff --git a/examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon b/examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon.stabilized similarity index 88% rename from examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon rename to examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon.stabilized index 73cb2eb270..b152dec00a 100644 --- a/examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon +++ b/examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon.stabilized @@ -38,6 +38,8 @@ fix myrxns all bond/react stabilization yes statted_grp .03 & fix 1 statted_grp_REACT nvt temp 300 300 100 +# optionally, you can customize behavior of reacting atoms, +# by using the internally-created 'bond_react_MASTER_group', like so: fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 thermo_style custom step temp press density f_myrxns[1] f_myrxns[2] diff --git a/examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon.unstabilized b/examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon.unstabilized new file mode 100644 index 0000000000..1e5a493821 --- /dev/null +++ b/examples/USER/misc/bond_react/tiny_nylon/in.tiny_nylon.unstabilized @@ -0,0 +1,48 @@ +# two monomer nylon example +# reaction produces a condensed water molecule + +units real + +boundary p p p + +atom_style full + +kspace_style pppm 1.0e-4 + +pair_style lj/class2/coul/long 8.5 + +angle_style class2 + +bond_style class2 + +dihedral_style class2 + +improper_style class2 + +read_data tiny_nylon.data + +velocity all create 300.0 4928459 dist gaussian + +molecule mol1 rxn1_stp1_unreacted.data_template +molecule mol2 rxn1_stp1_reacted.data_template +molecule mol3 rxn1_stp2_unreacted.data_template +molecule mol4 rxn1_stp2_reacted.data_template + +thermo 50 + +# dump 1 all xyz 1 test_vis.xyz + +fix myrxns all bond/react stabilization no & + react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map & + react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map + +fix 1 all nve/limit .03 + +thermo_style custom step temp press density f_myrxns[1] f_myrxns[2] + +# restart 100 restart1 restart2 + +run 1000 + +# write_restart restart_longrun +# write_data restart_longrun.data diff --git a/examples/USER/misc/bond_react/tiny_nylon/log.20Apr18.tiny_nylon.g++.1 b/examples/USER/misc/bond_react/tiny_nylon/log.20Apr18.tiny_nylon.g++.1 deleted file mode 100644 index 344439f94c..0000000000 --- a/examples/USER/misc/bond_react/tiny_nylon/log.20Apr18.tiny_nylon.g++.1 +++ /dev/null @@ -1,370 +0,0 @@ -LAMMPS (20 Apr 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) - using 1 OpenMP thread(s) per MPI task -# two monomer nylon example -# reaction produces a condensed water molecule - -units real - -boundary p p p - -atom_style full - -kspace_style pppm 1.0e-4 - -pair_style lj/class2/coul/long 8.5 - -angle_style class2 - -bond_style class2 - -dihedral_style class2 - -improper_style class2 - -read_data tiny_nylon.data - orthogonal box = (-25 -25 -25) to (25 25 25) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 44 atoms - reading velocities ... - 44 velocities - scanning bonds ... - 9 = max bonds/atom - scanning angles ... - 21 = max angles/atom - scanning dihedrals ... - 29 = max dihedrals/atom - scanning impropers ... - 29 = max impropers/atom - reading bonds ... - 42 bonds - reading angles ... - 74 angles - reading dihedrals ... - 100 dihedrals - reading impropers ... - 44 impropers - 4 = max # of 1-2 neighbors - 6 = max # of 1-3 neighbors - 12 = max # of 1-4 neighbors - 41 = max # of special neighbors - -velocity all create 300.0 4928459 dist gaussian - -molecule mol1 rxn1_stp1_unreacted.data_template -Read molecule mol1: - 18 atoms with max type 8 - 16 bonds with max type 14 - 25 angles with max type 28 - 23 dihedrals with max type 36 - 14 impropers with max type 11 -molecule mol2 rxn1_stp1_reacted.data_template -Read molecule mol2: - 18 atoms with max type 9 - 17 bonds with max type 13 - 31 angles with max type 27 - 39 dihedrals with max type 33 - 20 impropers with max type 1 -molecule mol3 rxn1_stp2_unreacted.data_template -Read molecule mol3: - 15 atoms with max type 9 - 14 bonds with max type 13 - 25 angles with max type 27 - 30 dihedrals with max type 33 - 16 impropers with max type 1 -molecule mol4 rxn1_stp2_reacted.data_template -Read molecule mol4: - 15 atoms with max type 11 - 13 bonds with max type 15 - 19 angles with max type 29 - 16 dihedrals with max type 32 - 10 impropers with max type 13 - -thermo 50 - -# dump 1 all xyz 1 test_vis.xyz - -fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map -WARNING: An atom in 'react #1' changes bond connectivity but not atom type (../fix_bond_react.cpp:1489) -WARNING: An atom in 'react #2' changes bond connectivity but not atom type (../fix_bond_react.cpp:1489) -dynamic group bond_react_MASTER_group defined -dynamic group statted_grp defined -dynamic group bond_react_MASTER_group defined -dynamic group statted_grp defined - -fix 1 statted_grp nvt temp 300 300 100 - -fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 - -thermo_style custom step temp press density f_myrxns[1] f_myrxns[2] - -# restart 100 restart1 restart2 - -run 10000 -PPPM initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:321) - G vector (1/distance) = 0.0534597 - grid = 2 2 2 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0402256 - estimated relative force accuracy = 0.000121138 - using double precision FFTs - 3d grid and FFT values/proc = 343 8 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.5 - ghost atom cutoff = 10.5 - binsize = 5.25, bins = 10 10 10 - 2 neighbor lists, perpetual/occasional/extra = 1 1 0 - (1) pair lj/class2/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard - (2) fix bond/react, occasional, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -WARNING: Inconsistent image flags (../domain.cpp:786) -Per MPI rank memory allocation (min/avg/max) = 33.34 | 33.34 | 33.34 Mbytes -Step Temp Press Density f_myrxns[1] f_myrxns[2] - 0 300 346.78165 0.0034851739 0 0 - 50 296.70408 -51.30066 0.0034851739 1 0 - 100 274.25324 46.715512 0.0034851739 1 1 - 150 471.61579 31.321598 0.0034851739 1 1 - 200 362.87766 42.061118 0.0034851739 1 1 - 250 367.58058 65.303109 0.0034851739 1 1 - 300 372.38236 -52.421725 0.0034851739 1 1 - 350 297.69957 17.869945 0.0034851739 1 1 - 400 258.30433 49.19156 0.0034851739 1 1 - 450 253.34384 -5.8162637 0.0034851739 1 1 - 500 269.96465 -43.337517 0.0034851739 1 1 - 550 303.23718 10.180246 0.0034851739 1 1 - 600 329.59579 -48.97461 0.0034851739 1 1 - 650 350.42568 50.983183 0.0034851739 1 1 - 700 342.03272 35.43465 0.0034851739 1 1 - 750 269.23405 -41.873166 0.0034851739 1 1 - 800 245.15025 13.953092 0.0034851739 1 1 - 850 257.85421 -3.1492141 0.0034851739 1 1 - 900 316.15644 7.7798301 0.0034851739 1 1 - 950 299.9124 -15.77014 0.0034851739 1 1 - 1000 302.89968 -17.049693 0.0034851739 1 1 - 1050 308.91651 71.84632 0.0034851739 1 1 - 1100 348.43932 -18.742012 0.0034851739 1 1 - 1150 309.03036 50.536311 0.0034851739 1 1 - 1200 318.9761 -16.905746 0.0034851739 1 1 - 1250 320.42806 -0.057975092 0.0034851739 1 1 - 1300 289.7824 18.200772 0.0034851739 1 1 - 1350 284.79836 -9.1978427 0.0034851739 1 1 - 1400 325.43292 42.082833 0.0034851739 1 1 - 1450 261.5041 -37.823325 0.0034851739 1 1 - 1500 298.88723 -5.1647385 0.0034851739 1 1 - 1550 291.37403 -7.7764201 0.0034851739 1 1 - 1600 293.83475 22.2458 0.0034851739 1 1 - 1650 293.80611 24.202512 0.0034851739 1 1 - 1700 291.70205 -23.397884 0.0034851739 1 1 - 1750 292.32437 -10.671214 0.0034851739 1 1 - 1800 302.01367 -11.671025 0.0034851739 1 1 - 1850 322.1651 24.438331 0.0034851739 1 1 - 1900 310.45076 45.343592 0.0034851739 1 1 - 1950 325.91745 -19.847809 0.0034851739 1 1 - 2000 276.89662 63.387098 0.0034851739 1 1 - 2050 311.33783 -24.683247 0.0034851739 1 1 - 2100 346.2336 -27.526891 0.0034851739 1 1 - 2150 345.30604 -15.722411 0.0034851739 1 1 - 2200 346.7718 -17.857633 0.0034851739 1 1 - 2250 304.28676 -1.9965581 0.0034851739 1 1 - 2300 322.56372 -31.786868 0.0034851739 1 1 - 2350 282.64326 6.1982735 0.0034851739 1 1 - 2400 286.65759 -63.207781 0.0034851739 1 1 - 2450 257.05528 32.931491 0.0034851739 1 1 - 2500 283.64386 26.912373 0.0034851739 1 1 - 2550 299.54005 27.277039 0.0034851739 1 1 - 2600 283.92503 14.660972 0.0034851739 1 1 - 2650 321.93453 -18.977358 0.0034851739 1 1 - 2700 376.7189 31.826935 0.0034851739 1 1 - 2750 372.20075 -32.821697 0.0034851739 1 1 - 2800 361.40604 83.035183 0.0034851739 1 1 - 2850 332.27269 -23.927452 0.0034851739 1 1 - 2900 331.14638 -0.12328446 0.0034851739 1 1 - 2950 303.67489 -24.078857 0.0034851739 1 1 - 3000 311.40462 21.563537 0.0034851739 1 1 - 3050 284.72849 -23.849667 0.0034851739 1 1 - 3100 303.48477 39.347763 0.0034851739 1 1 - 3150 264.2739 -0.22299879 0.0034851739 1 1 - 3200 300.03351 31.545323 0.0034851739 1 1 - 3250 288.56663 5.7225228 0.0034851739 1 1 - 3300 200.13238 -31.239655 0.0034851739 1 1 - 3350 231.32512 16.631728 0.0034851739 1 1 - 3400 260.57402 2.1717992 0.0034851739 1 1 - 3450 301.47128 -42.210623 0.0034851739 1 1 - 3500 321.77414 40.074365 0.0034851739 1 1 - 3550 353.21858 28.387783 0.0034851739 1 1 - 3600 331.45989 -57.800858 0.0034851739 1 1 - 3650 303.88123 44.86596 0.0034851739 1 1 - 3700 329.73833 -0.80615652 0.0034851739 1 1 - 3750 297.55588 -0.49626039 0.0034851739 1 1 - 3800 286.38794 -10.010003 0.0034851739 1 1 - 3850 290.17417 -43.51187 0.0034851739 1 1 - 3900 247.88933 51.23735 0.0034851739 1 1 - 3950 332.31324 -18.194985 0.0034851739 1 1 - 4000 325.56802 18.402825 0.0034851739 1 1 - 4050 338.37593 36.430977 0.0034851739 1 1 - 4100 370.95478 39.290285 0.0034851739 1 1 - 4150 348.47859 -7.0779678 0.0034851739 1 1 - 4200 241.30632 -33.371788 0.0034851739 1 1 - 4250 242.17258 -9.986197 0.0034851739 1 1 - 4300 300.85311 -7.9244294 0.0034851739 1 1 - 4350 273.15684 -21.257283 0.0034851739 1 1 - 4400 305.77463 -5.8720722 0.0034851739 1 1 - 4450 314.97697 45.0373 0.0034851739 1 1 - 4500 310.77723 16.958773 0.0034851739 1 1 - 4550 302.1742 12.156862 0.0034851739 1 1 - 4600 319.74799 6.84889 0.0034851739 1 1 - 4650 270.86805 -13.767905 0.0034851739 1 1 - 4700 249.81731 -31.197487 0.0034851739 1 1 - 4750 285.86481 -9.8916364 0.0034851739 1 1 - 4800 233.98321 7.1338571 0.0034851739 1 1 - 4850 302.60551 49.262889 0.0034851739 1 1 - 4900 316.55056 34.663247 0.0034851739 1 1 - 4950 357.32741 11.583006 0.0034851739 1 1 - 5000 400.21045 -8.1781061 0.0034851739 1 1 - 5050 390.01845 -20.490275 0.0034851739 1 1 - 5100 378.84247 -41.328757 0.0034851739 1 1 - 5150 324.02038 -15.023862 0.0034851739 1 1 - 5200 262.08429 10.937354 0.0034851739 1 1 - 5250 255.75508 16.381455 0.0034851739 1 1 - 5300 277.84989 40.68232 0.0034851739 1 1 - 5350 302.92832 9.1989494 0.0034851739 1 1 - 5400 283.7196 -1.6584671 0.0034851739 1 1 - 5450 300.71266 -4.7030295 0.0034851739 1 1 - 5500 343.5499 -0.30550044 0.0034851739 1 1 - 5550 369.51271 21.691649 0.0034851739 1 1 - 5600 372.69789 -38.67994 0.0034851739 1 1 - 5650 327.41266 11.352137 0.0034851739 1 1 - 5700 278.98614 -23.827304 0.0034851739 1 1 - 5750 308.30054 -20.756187 0.0034851739 1 1 - 5800 341.45594 28.058441 0.0034851739 1 1 - 5850 322.97844 -10.731921 0.0034851739 1 1 - 5900 304.53591 32.825279 0.0034851739 1 1 - 5950 287.1752 -36.780091 0.0034851739 1 1 - 6000 296.52681 18.781896 0.0034851739 1 1 - 6050 314.25442 15.992829 0.0034851739 1 1 - 6100 313.86576 3.4342714 0.0034851739 1 1 - 6150 325.64196 32.392039 0.0034851739 1 1 - 6200 367.42931 -27.160706 0.0034851739 1 1 - 6250 369.30798 39.020934 0.0034851739 1 1 - 6300 328.92285 -23.175157 0.0034851739 1 1 - 6350 305.63077 4.9024453 0.0034851739 1 1 - 6400 241.70341 -13.676629 0.0034851739 1 1 - 6450 265.66717 2.40612 0.0034851739 1 1 - 6500 249.36037 13.420255 0.0034851739 1 1 - 6550 294.53814 10.853462 0.0034851739 1 1 - 6600 308.2025 18.995308 0.0034851739 1 1 - 6650 305.43797 -49.56785 0.0034851739 1 1 - 6700 320.27344 11.336281 0.0034851739 1 1 - 6750 321.78666 -23.463899 0.0034851739 1 1 - 6800 303.40388 7.6224553 0.0034851739 1 1 - 6850 297.18966 51.52256 0.0034851739 1 1 - 6900 284.18909 -8.4947203 0.0034851739 1 1 - 6950 331.03663 13.233655 0.0034851739 1 1 - 7000 311.37928 -43.265479 0.0034851739 1 1 - 7050 286.81661 -14.174683 0.0034851739 1 1 - 7100 302.84119 12.048954 0.0034851739 1 1 - 7150 297.19357 -43.111968 0.0034851739 1 1 - 7200 332.47359 26.048249 0.0034851739 1 1 - 7250 262.70677 41.176242 0.0034851739 1 1 - 7300 250.61405 -23.413982 0.0034851739 1 1 - 7350 296.91117 35.88133 0.0034851739 1 1 - 7400 245.09229 -13.447194 0.0034851739 1 1 - 7450 272.28131 -23.322585 0.0034851739 1 1 - 7500 209.04985 13.871239 0.0034851739 1 1 - 7550 255.00955 4.9325621 0.0034851739 1 1 - 7600 312.30937 -37.368274 0.0034851739 1 1 - 7650 305.65903 55.245496 0.0034851739 1 1 - 7700 325.09504 -18.347711 0.0034851739 1 1 - 7750 363.28282 -22.479686 0.0034851739 1 1 - 7800 350.17429 26.849547 0.0034851739 1 1 - 7850 271.70853 -17.764575 0.0034851739 1 1 - 7900 272.66484 -11.701967 0.0034851739 1 1 - 7950 298.60202 -12.765675 0.0034851739 1 1 - 8000 274.58852 49.641532 0.0034851739 1 1 - 8050 304.72347 -0.55414183 0.0034851739 1 1 - 8100 328.30757 -39.861301 0.0034851739 1 1 - 8150 406.67601 2.8999409 0.0034851739 1 1 - 8200 332.20083 -51.217399 0.0034851739 1 1 - 8250 354.50609 53.128769 0.0034851739 1 1 - 8300 337.2758 20.68562 0.0034851739 1 1 - 8350 361.89708 -54.185869 0.0034851739 1 1 - 8400 305.63496 24.058529 0.0034851739 1 1 - 8450 303.27461 4.304683 0.0034851739 1 1 - 8500 253.53694 -10.909021 0.0034851739 1 1 - 8550 277.03017 23.241479 0.0034851739 1 1 - 8600 291.41844 -22.240665 0.0034851739 1 1 - 8650 307.85368 31.919587 0.0034851739 1 1 - 8700 309.19724 0.53529642 0.0034851739 1 1 - 8750 354.6583 11.565515 0.0034851739 1 1 - 8800 329.78598 19.5996 0.0034851739 1 1 - 8850 240.79198 21.803515 0.0034851739 1 1 - 8900 318.40749 -59.816923 0.0034851739 1 1 - 8950 308.47211 -57.808635 0.0034851739 1 1 - 9000 271.51207 50.943482 0.0034851739 1 1 - 9050 249.4005 6.7529187 0.0034851739 1 1 - 9100 221.8772 47.196092 0.0034851739 1 1 - 9150 297.9351 4.0058184 0.0034851739 1 1 - 9200 274.85051 -24.774393 0.0034851739 1 1 - 9250 336.04757 5.3799028 0.0034851739 1 1 - 9300 380.44956 -22.389381 0.0034851739 1 1 - 9350 336.9824 23.050616 0.0034851739 1 1 - 9400 304.46425 32.530218 0.0034851739 1 1 - 9450 317.55591 -22.265425 0.0034851739 1 1 - 9500 323.70901 -7.0159787 0.0034851739 1 1 - 9550 316.07308 28.062131 0.0034851739 1 1 - 9600 262.74608 -0.78519192 0.0034851739 1 1 - 9650 271.55045 -21.430123 0.0034851739 1 1 - 9700 239.6022 14.483637 0.0034851739 1 1 - 9750 338.1437 -0.72765302 0.0034851739 1 1 - 9800 334.50189 19.495144 0.0034851739 1 1 - 9850 354.87554 19.272719 0.0034851739 1 1 - 9900 334.02141 -22.393457 0.0034851739 1 1 - 9950 293.63651 19.178873 0.0034851739 1 1 - 10000 319.81736 21.904414 0.0034851739 1 1 -Loop time of 1.84987 on 1 procs for 10000 steps with 44 atoms - -Performance: 467.059 ns/day, 0.051 hours/ns, 5405.774 timesteps/s -99.5% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.26152 | 0.26152 | 0.26152 | 0.0 | 14.14 -Bond | 0.74069 | 0.74069 | 0.74069 | 0.0 | 40.04 -Kspace | 0.30505 | 0.30505 | 0.30505 | 0.0 | 16.49 -Neigh | 0.39991 | 0.39991 | 0.39991 | 0.0 | 21.62 -Comm | 0.02261 | 0.02261 | 0.02261 | 0.0 | 1.22 -Output | 0.0034585 | 0.0034585 | 0.0034585 | 0.0 | 0.19 -Modify | 0.099979 | 0.099979 | 0.099979 | 0.0 | 5.40 -Other | | 0.01666 | | | 0.90 - -Nlocal: 44 ave 44 max 44 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 44 ave 44 max 44 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 823 ave 823 max 823 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 823 -Ave neighs/atom = 18.7045 -Ave special neighs/atom = 9.77273 -Neighbor list builds = 10000 -Dangerous builds = 0 - -# write_restart restart_longrun -# write_data restart_longrun.data - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:01 diff --git a/examples/USER/misc/bond_react/tiny_nylon/log.20Apr18.tiny_nylon.g++.4 b/examples/USER/misc/bond_react/tiny_nylon/log.20Apr18.tiny_nylon.g++.4 deleted file mode 100644 index 377781f48f..0000000000 --- a/examples/USER/misc/bond_react/tiny_nylon/log.20Apr18.tiny_nylon.g++.4 +++ /dev/null @@ -1,370 +0,0 @@ -LAMMPS (20 Apr 2018) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90) - using 1 OpenMP thread(s) per MPI task -# two monomer nylon example -# reaction produces a condensed water molecule - -units real - -boundary p p p - -atom_style full - -kspace_style pppm 1.0e-4 - -pair_style lj/class2/coul/long 8.5 - -angle_style class2 - -bond_style class2 - -dihedral_style class2 - -improper_style class2 - -read_data tiny_nylon.data - orthogonal box = (-25 -25 -25) to (25 25 25) - 1 by 2 by 2 MPI processor grid - reading atoms ... - 44 atoms - reading velocities ... - 44 velocities - scanning bonds ... - 9 = max bonds/atom - scanning angles ... - 21 = max angles/atom - scanning dihedrals ... - 29 = max dihedrals/atom - scanning impropers ... - 29 = max impropers/atom - reading bonds ... - 42 bonds - reading angles ... - 74 angles - reading dihedrals ... - 100 dihedrals - reading impropers ... - 44 impropers - 4 = max # of 1-2 neighbors - 6 = max # of 1-3 neighbors - 12 = max # of 1-4 neighbors - 41 = max # of special neighbors - -velocity all create 300.0 4928459 dist gaussian - -molecule mol1 rxn1_stp1_unreacted.data_template -Read molecule mol1: - 18 atoms with max type 8 - 16 bonds with max type 14 - 25 angles with max type 28 - 23 dihedrals with max type 36 - 14 impropers with max type 11 -molecule mol2 rxn1_stp1_reacted.data_template -Read molecule mol2: - 18 atoms with max type 9 - 17 bonds with max type 13 - 31 angles with max type 27 - 39 dihedrals with max type 33 - 20 impropers with max type 1 -molecule mol3 rxn1_stp2_unreacted.data_template -Read molecule mol3: - 15 atoms with max type 9 - 14 bonds with max type 13 - 25 angles with max type 27 - 30 dihedrals with max type 33 - 16 impropers with max type 1 -molecule mol4 rxn1_stp2_reacted.data_template -Read molecule mol4: - 15 atoms with max type 11 - 13 bonds with max type 15 - 19 angles with max type 29 - 16 dihedrals with max type 32 - 10 impropers with max type 13 - -thermo 50 - -# dump 1 all xyz 1 test_vis.xyz - -fix myrxns all bond/react stabilization yes statted_grp .03 react rxn1 all 1 0.0 2.9 mol1 mol2 rxn1_stp1_map react rxn2 all 1 0.0 5.0 mol3 mol4 rxn1_stp2_map -WARNING: An atom in 'react #1' changes bond connectivity but not atom type (../fix_bond_react.cpp:1489) -WARNING: An atom in 'react #2' changes bond connectivity but not atom type (../fix_bond_react.cpp:1489) -dynamic group bond_react_MASTER_group defined -dynamic group statted_grp defined -dynamic group bond_react_MASTER_group defined -dynamic group statted_grp defined - -fix 1 statted_grp nvt temp 300 300 100 - -fix 4 bond_react_MASTER_group temp/rescale 1 300 300 10 1 - -thermo_style custom step temp press density f_myrxns[1] f_myrxns[2] - -# restart 100 restart1 restart2 - -run 10000 -PPPM initialization ... - using 12-bit tables for long-range coulomb (../kspace.cpp:321) - G vector (1/distance) = 0.0534597 - grid = 2 2 2 - stencil order = 5 - estimated absolute RMS force accuracy = 0.0402256 - estimated relative force accuracy = 0.000121138 - using double precision FFTs - 3d grid and FFT values/proc = 252 2 -Neighbor list info ... - update every 1 steps, delay 10 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 10.5 - ghost atom cutoff = 10.5 - binsize = 5.25, bins = 10 10 10 - 2 neighbor lists, perpetual/occasional/extra = 1 1 0 - (1) pair lj/class2/coul/long, perpetual - attributes: half, newton on - pair build: half/bin/newton - stencil: half/bin/3d/newton - bin: standard - (2) fix bond/react, occasional, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -WARNING: Inconsistent image flags (../domain.cpp:786) -Per MPI rank memory allocation (min/avg/max) = 33.34 | 33.69 | 34.37 Mbytes -Step Temp Press Density f_myrxns[1] f_myrxns[2] - 0 300 346.78165 0.0034851739 0 0 - 50 296.70408 -51.30066 0.0034851739 1 0 - 100 274.25324 46.715512 0.0034851739 1 1 - 150 471.61579 31.321598 0.0034851739 1 1 - 200 362.87766 42.061118 0.0034851739 1 1 - 250 367.58058 65.303109 0.0034851739 1 1 - 300 372.38236 -52.421725 0.0034851739 1 1 - 350 297.69957 17.869945 0.0034851739 1 1 - 400 258.30433 49.19156 0.0034851739 1 1 - 450 253.34384 -5.8162637 0.0034851739 1 1 - 500 269.96465 -43.337517 0.0034851739 1 1 - 550 303.23718 10.180246 0.0034851739 1 1 - 600 329.59579 -48.97461 0.0034851739 1 1 - 650 350.42568 50.983183 0.0034851739 1 1 - 700 342.03272 35.43465 0.0034851739 1 1 - 750 269.23405 -41.873166 0.0034851739 1 1 - 800 245.15025 13.953092 0.0034851739 1 1 - 850 257.85421 -3.1492141 0.0034851739 1 1 - 900 316.15644 7.7798301 0.0034851739 1 1 - 950 299.9124 -15.77014 0.0034851739 1 1 - 1000 302.89968 -17.049693 0.0034851739 1 1 - 1050 308.91651 71.84632 0.0034851739 1 1 - 1100 348.43932 -18.742012 0.0034851739 1 1 - 1150 309.03036 50.536311 0.0034851739 1 1 - 1200 318.9761 -16.905746 0.0034851739 1 1 - 1250 320.42806 -0.057975092 0.0034851739 1 1 - 1300 289.7824 18.200772 0.0034851739 1 1 - 1350 284.79836 -9.1978427 0.0034851739 1 1 - 1400 325.43292 42.082833 0.0034851739 1 1 - 1450 261.5041 -37.823325 0.0034851739 1 1 - 1500 298.88723 -5.1647385 0.0034851739 1 1 - 1550 291.37403 -7.7764201 0.0034851739 1 1 - 1600 293.83475 22.2458 0.0034851739 1 1 - 1650 293.80611 24.202512 0.0034851739 1 1 - 1700 291.70205 -23.397884 0.0034851739 1 1 - 1750 292.32437 -10.671214 0.0034851739 1 1 - 1800 302.01367 -11.671025 0.0034851739 1 1 - 1850 322.1651 24.438331 0.0034851739 1 1 - 1900 310.45076 45.343592 0.0034851739 1 1 - 1950 325.91745 -19.847809 0.0034851739 1 1 - 2000 276.89662 63.387098 0.0034851739 1 1 - 2050 311.33783 -24.683247 0.0034851739 1 1 - 2100 346.2336 -27.526891 0.0034851739 1 1 - 2150 345.30604 -15.722411 0.0034851739 1 1 - 2200 346.7718 -17.857633 0.0034851739 1 1 - 2250 304.28676 -1.9965581 0.0034851739 1 1 - 2300 322.56372 -31.786868 0.0034851739 1 1 - 2350 282.64326 6.1982735 0.0034851739 1 1 - 2400 286.65759 -63.207781 0.0034851739 1 1 - 2450 257.05528 32.931491 0.0034851739 1 1 - 2500 283.64386 26.912373 0.0034851739 1 1 - 2550 299.54005 27.277039 0.0034851739 1 1 - 2600 283.92503 14.660972 0.0034851739 1 1 - 2650 321.93453 -18.977358 0.0034851739 1 1 - 2700 376.7189 31.826935 0.0034851739 1 1 - 2750 372.20075 -32.821697 0.0034851739 1 1 - 2800 361.40604 83.035183 0.0034851739 1 1 - 2850 332.27269 -23.927452 0.0034851739 1 1 - 2900 331.14638 -0.12328446 0.0034851739 1 1 - 2950 303.67489 -24.078857 0.0034851739 1 1 - 3000 311.40462 21.563537 0.0034851739 1 1 - 3050 284.72849 -23.849667 0.0034851739 1 1 - 3100 303.48477 39.347763 0.0034851739 1 1 - 3150 264.2739 -0.22299878 0.0034851739 1 1 - 3200 300.03351 31.545323 0.0034851739 1 1 - 3250 288.56663 5.7225229 0.0034851739 1 1 - 3300 200.13238 -31.239655 0.0034851739 1 1 - 3350 231.32512 16.631728 0.0034851739 1 1 - 3400 260.57402 2.1717992 0.0034851739 1 1 - 3450 301.47128 -42.210623 0.0034851739 1 1 - 3500 321.77414 40.074365 0.0034851739 1 1 - 3550 353.21858 28.387783 0.0034851739 1 1 - 3600 331.45989 -57.800858 0.0034851739 1 1 - 3650 303.88123 44.86596 0.0034851739 1 1 - 3700 329.73833 -0.8061567 0.0034851739 1 1 - 3750 297.55588 -0.49626022 0.0034851739 1 1 - 3800 286.38794 -10.010003 0.0034851739 1 1 - 3850 290.17417 -43.51187 0.0034851739 1 1 - 3900 247.88933 51.23735 0.0034851739 1 1 - 3950 332.31324 -18.194985 0.0034851739 1 1 - 4000 325.56802 18.402825 0.0034851739 1 1 - 4050 338.37594 36.430977 0.0034851739 1 1 - 4100 370.95478 39.290285 0.0034851739 1 1 - 4150 348.47859 -7.0779683 0.0034851739 1 1 - 4200 241.30632 -33.371789 0.0034851739 1 1 - 4250 242.17258 -9.9861962 0.0034851739 1 1 - 4300 300.85311 -7.924429 0.0034851739 1 1 - 4350 273.15684 -21.257282 0.0034851739 1 1 - 4400 305.77464 -5.8720712 0.0034851739 1 1 - 4450 314.97697 45.037299 0.0034851739 1 1 - 4500 310.77723 16.958771 0.0034851739 1 1 - 4550 302.17421 12.156862 0.0034851739 1 1 - 4600 319.74799 6.8488914 0.0034851739 1 1 - 4650 270.86805 -13.767907 0.0034851739 1 1 - 4700 249.81731 -31.197484 0.0034851739 1 1 - 4750 285.86481 -9.8916332 0.0034851739 1 1 - 4800 233.98321 7.1338518 0.0034851739 1 1 - 4850 302.60551 49.262886 0.0034851739 1 1 - 4900 316.55055 34.663238 0.0034851739 1 1 - 4950 357.32741 11.583013 0.0034851739 1 1 - 5000 400.21044 -8.1780861 0.0034851739 1 1 - 5050 390.01845 -20.490268 0.0034851739 1 1 - 5100 378.84249 -41.328772 0.0034851739 1 1 - 5150 324.02039 -15.023852 0.0034851739 1 1 - 5200 262.08427 10.937367 0.0034851739 1 1 - 5250 255.75506 16.381495 0.0034851739 1 1 - 5300 277.84991 40.682283 0.0034851739 1 1 - 5350 302.92834 9.1989644 0.0034851739 1 1 - 5400 283.71964 -1.6583895 0.0034851739 1 1 - 5450 300.71261 -4.703054 0.0034851739 1 1 - 5500 343.54987 -0.30546396 0.0034851739 1 1 - 5550 369.51272 21.691639 0.0034851739 1 1 - 5600 372.69786 -38.679919 0.0034851739 1 1 - 5650 327.41256 11.352201 0.0034851739 1 1 - 5700 278.9861 -23.82728 0.0034851739 1 1 - 5750 308.30037 -20.756238 0.0034851739 1 1 - 5800 341.4559 28.058314 0.0034851739 1 1 - 5850 322.9786 -10.731862 0.0034851739 1 1 - 5900 304.53598 32.825105 0.0034851739 1 1 - 5950 287.17515 -36.780057 0.0034851739 1 1 - 6000 296.52688 18.782156 0.0034851739 1 1 - 6050 314.25411 15.99272 0.0034851739 1 1 - 6100 313.86572 3.4344108 0.0034851739 1 1 - 6150 325.64197 32.39212 0.0034851739 1 1 - 6200 367.4298 -27.161154 0.0034851739 1 1 - 6250 369.30937 39.020881 0.0034851739 1 1 - 6300 328.92245 -23.175612 0.0034851739 1 1 - 6350 305.6293 4.9011587 0.0034851739 1 1 - 6400 241.70456 -13.675247 0.0034851739 1 1 - 6450 265.66574 2.4049735 0.0034851739 1 1 - 6500 249.3592 13.420453 0.0034851739 1 1 - 6550 294.5367 10.856753 0.0034851739 1 1 - 6600 308.20246 18.992923 0.0034851739 1 1 - 6650 305.43756 -49.57151 0.0034851739 1 1 - 6700 320.27395 11.339101 0.0034851739 1 1 - 6750 321.7875 -23.463361 0.0034851739 1 1 - 6800 303.40316 7.6256997 0.0034851739 1 1 - 6850 297.18652 51.52186 0.0034851739 1 1 - 6900 284.19084 -8.496294 0.0034851739 1 1 - 6950 331.04173 13.227745 0.0034851739 1 1 - 7000 311.38027 -43.26105 0.0034851739 1 1 - 7050 286.82046 -14.171194 0.0034851739 1 1 - 7100 302.81691 12.058085 0.0034851739 1 1 - 7150 297.18018 -43.110658 0.0034851739 1 1 - 7200 332.46131 26.051496 0.0034851739 1 1 - 7250 262.72288 41.161451 0.0034851739 1 1 - 7300 250.62739 -23.440907 0.0034851739 1 1 - 7350 296.92141 35.869216 0.0034851739 1 1 - 7400 245.06807 -13.467896 0.0034851739 1 1 - 7450 272.2659 -23.292836 0.0034851739 1 1 - 7500 209.05776 13.888665 0.0034851739 1 1 - 7550 255.03716 4.9662624 0.0034851739 1 1 - 7600 312.26011 -37.350427 0.0034851739 1 1 - 7650 305.5823 55.208039 0.0034851739 1 1 - 7700 325.13382 -18.370791 0.0034851739 1 1 - 7750 363.24898 -22.473126 0.0034851739 1 1 - 7800 350.19254 26.792307 0.0034851739 1 1 - 7850 271.76418 -17.843445 0.0034851739 1 1 - 7900 272.70301 -11.709349 0.0034851739 1 1 - 7950 298.5993 -12.736235 0.0034851739 1 1 - 8000 274.52611 49.657345 0.0034851739 1 1 - 8050 304.73711 -0.52485689 0.0034851739 1 1 - 8100 328.29239 -39.901891 0.0034851739 1 1 - 8150 406.52096 2.8669076 0.0034851739 1 1 - 8200 332.17309 -51.168754 0.0034851739 1 1 - 8250 354.68419 53.003157 0.0034851739 1 1 - 8300 337.28934 20.766408 0.0034851739 1 1 - 8350 361.81133 -54.159227 0.0034851739 1 1 - 8400 305.59597 24.011667 0.0034851739 1 1 - 8450 303.25823 4.423341 0.0034851739 1 1 - 8500 253.50747 -11.026949 0.0034851739 1 1 - 8550 277.13504 23.204625 0.0034851739 1 1 - 8600 291.40211 -22.253861 0.0034851739 1 1 - 8650 307.93765 32.14162 0.0034851739 1 1 - 8700 309.1529 0.36279434 0.0034851739 1 1 - 8750 355.10326 11.677219 0.0034851739 1 1 - 8800 330.21328 19.235269 0.0034851739 1 1 - 8850 241.29109 21.707386 0.0034851739 1 1 - 8900 319.15363 -60.010115 0.0034851739 1 1 - 8950 308.88552 -57.637014 0.0034851739 1 1 - 9000 272.22373 51.15837 0.0034851739 1 1 - 9050 248.84947 7.3390565 0.0034851739 1 1 - 9100 221.91564 48.387079 0.0034851739 1 1 - 9150 298.03506 2.9058639 0.0034851739 1 1 - 9200 274.25114 -24.597819 0.0034851739 1 1 - 9250 334.08373 5.1079577 0.0034851739 1 1 - 9300 383.07285 -23.274763 0.0034851739 1 1 - 9350 335.00581 20.94212 0.0034851739 1 1 - 9400 309.23862 34.074744 0.0034851739 1 1 - 9450 312.62262 -28.468057 0.0034851739 1 1 - 9500 324.54274 2.851136 0.0034851739 1 1 - 9550 313.32781 22.468182 0.0034851739 1 1 - 9600 269.04372 4.064934 0.0034851739 1 1 - 9650 270.98476 -21.520127 0.0034851739 1 1 - 9700 236.8736 16.250728 0.0034851739 1 1 - 9750 333.94686 1.6864148 0.0034851739 1 1 - 9800 330.91875 12.150018 0.0034851739 1 1 - 9850 343.8603 25.338853 0.0034851739 1 1 - 9900 330.93364 -28.292992 0.0034851739 1 1 - 9950 291.25518 25.795948 0.0034851739 1 1 - 10000 319.25565 25.323846 0.0034851739 1 1 -Loop time of 3.55353 on 4 procs for 10000 steps with 44 atoms - -Performance: 243.139 ns/day, 0.099 hours/ns, 2814.105 timesteps/s -93.4% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.0030422 | 0.10454 | 0.35211 | 44.8 | 2.94 -Bond | 0.0063896 | 0.29222 | 0.94356 | 71.3 | 8.22 -Kspace | 0.88508 | 1.6486 | 1.979 | 35.1 | 46.39 -Neigh | 0.61154 | 0.62212 | 0.63307 | 1.0 | 17.51 -Comm | 0.18944 | 0.24549 | 0.29196 | 7.9 | 6.91 -Output | 0.0050066 | 0.011804 | 0.032134 | 10.8 | 0.33 -Modify | 0.52282 | 0.60522 | 0.69588 | 7.9 | 17.03 -Other | | 0.02359 | | | 0.66 - -Nlocal: 11 ave 44 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 1 -Nghost: 33 ave 44 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 3 -Neighs: 205.75 ave 823 max 0 min -Histogram: 3 0 0 0 0 0 0 0 0 1 - -Total # of neighbors = 823 -Ave neighs/atom = 18.7045 -Ave special neighs/atom = 9.77273 -Neighbor list builds = 10000 -Dangerous builds = 0 - -# write_restart restart_longrun -# write_data restart_longrun.data - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:03 diff --git a/examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.1 b/examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.1 new file mode 100644 index 0000000000..de1167c652 --- /dev/null +++ b/examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.1 @@ -0,0 +1,148 @@ +LAMMPS (5 Jun 2019) +Reading data file ... + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 44 atoms + reading velocities ... + 44 velocities + scanning bonds ... + 9 = max bonds/atom + scanning angles ... + 21 = max angles/atom + scanning dihedrals ... + 29 = max dihedrals/atom + scanning impropers ... + 29 = max impropers/atom + reading bonds ... + 42 bonds + reading angles ... + 74 angles + reading dihedrals ... + 100 dihedrals + reading impropers ... + 44 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 12 = max # of 1-4 neighbors + 41 = max # of special neighbors + special bonds CPU = 0.000181113 secs + read_data CPU = 0.0251833 secs +Read molecule mol1: + 18 atoms with max type 8 + 16 bonds with max type 14 + 25 angles with max type 28 + 23 dihedrals with max type 36 + 14 impropers with max type 11 +Read molecule mol2: + 18 atoms with max type 9 + 17 bonds with max type 13 + 31 angles with max type 27 + 39 dihedrals with max type 33 + 20 impropers with max type 1 +Read molecule mol3: + 15 atoms with max type 9 + 14 bonds with max type 13 + 25 angles with max type 27 + 30 dihedrals with max type 33 + 16 impropers with max type 1 +Read molecule mol4: + 15 atoms with max type 11 + 13 bonds with max type 15 + 19 angles with max type 29 + 16 dihedrals with max type 32 + 10 impropers with max type 13 +WARNING: Bond/react: Atom affected by reaction rxn1 too close to template edge (../fix_bond_react.cpp:1785) +WARNING: Bond/react: Atom affected by reaction rxn2 too close to template edge (../fix_bond_react.cpp:1785) +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp_REACT defined +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:319) + G vector (1/distance) = 0.0534597 + grid = 2 2 2 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0402256 + estimated relative force accuracy = 0.000121138 + using double precision FFTs + 3d grid and FFT values/proc = 343 8 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 10 10 10 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +WARNING: Inconsistent image flags (../domain.cpp:784) +Per MPI rank memory allocation (min/avg/max) = 34.41 | 34.41 | 34.41 Mbytes +Step Temp Press Density f_myrxns[1] f_myrxns[2] + 0 300 346.78165 0.0034851739 0 0 + 50 293.70542 -52.547388 0.0034851739 1 0 + 100 276.36755 54.81826 0.0034851739 1 1 + 150 448.65869 16.874435 0.0034851739 1 1 + 200 379.84257 11.578545 0.0034851739 1 1 + 250 298.21983 90.656585 0.0034851739 1 1 + 300 333.3111 -30.139607 0.0034851739 1 1 + 350 266.57108 6.4505134 0.0034851739 1 1 + 400 264.05476 10.513204 0.0034851739 1 1 + 450 250.70418 -18.635379 0.0034851739 1 1 + 500 261.21632 10.231013 0.0034851739 1 1 + 550 309.89024 -8.8299506 0.0034851739 1 1 + 600 373.45851 30.368993 0.0034851739 1 1 + 650 338.26242 9.0362267 0.0034851739 1 1 + 700 295.67794 -5.6007538 0.0034851739 1 1 + 750 310.86563 -59.228181 0.0034851739 1 1 + 800 286.22678 -9.9022407 0.0034851739 1 1 + 850 218.42135 27.845352 0.0034851739 1 1 + 900 259.62551 24.216336 0.0034851739 1 1 + 950 250.21307 -14.560985 0.0034851739 1 1 + 1000 274.29245 -0.38768626 0.0034851739 1 1 +Loop time of 0.341061 on 1 procs for 1000 steps with 44 atoms + +Performance: 253.327 ns/day, 0.095 hours/ns, 2932.025 timesteps/s +87.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.031135 | 0.031135 | 0.031135 | 0.0 | 9.13 +Bond | 0.12623 | 0.12623 | 0.12623 | 0.0 | 37.01 +Kspace | 0.036491 | 0.036491 | 0.036491 | 0.0 | 10.70 +Neigh | 0.046395 | 0.046395 | 0.046395 | 0.0 | 13.60 +Comm | 0.0025396 | 0.0025396 | 0.0025396 | 0.0 | 0.74 +Output | 0.07775 | 0.07775 | 0.07775 | 0.0 | 22.80 +Modify | 0.019219 | 0.019219 | 0.019219 | 0.0 | 5.64 +Other | | 0.001306 | | | 0.38 + +Nlocal: 44 ave 44 max 44 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2 ave 2 max 2 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 740 ave 740 max 740 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 740 +Ave neighs/atom = 16.8182 +Ave special neighs/atom = 9.77273 +Neighbor list builds = 1000 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:00 diff --git a/examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.4 b/examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.4 new file mode 100644 index 0000000000..b9c7a3ba15 --- /dev/null +++ b/examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.stabilized.g++.4 @@ -0,0 +1,148 @@ +LAMMPS (5 Jun 2019) +Reading data file ... + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 44 atoms + reading velocities ... + 44 velocities + scanning bonds ... + 9 = max bonds/atom + scanning angles ... + 21 = max angles/atom + scanning dihedrals ... + 29 = max dihedrals/atom + scanning impropers ... + 29 = max impropers/atom + reading bonds ... + 42 bonds + reading angles ... + 74 angles + reading dihedrals ... + 100 dihedrals + reading impropers ... + 44 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 12 = max # of 1-4 neighbors + 41 = max # of special neighbors + special bonds CPU = 0.000178751 secs + read_data CPU = 0.0385782 secs +Read molecule mol1: + 18 atoms with max type 8 + 16 bonds with max type 14 + 25 angles with max type 28 + 23 dihedrals with max type 36 + 14 impropers with max type 11 +Read molecule mol2: + 18 atoms with max type 9 + 17 bonds with max type 13 + 31 angles with max type 27 + 39 dihedrals with max type 33 + 20 impropers with max type 1 +Read molecule mol3: + 15 atoms with max type 9 + 14 bonds with max type 13 + 25 angles with max type 27 + 30 dihedrals with max type 33 + 16 impropers with max type 1 +Read molecule mol4: + 15 atoms with max type 11 + 13 bonds with max type 15 + 19 angles with max type 29 + 16 dihedrals with max type 32 + 10 impropers with max type 13 +WARNING: Bond/react: Atom affected by reaction rxn1 too close to template edge (../fix_bond_react.cpp:1785) +WARNING: Bond/react: Atom affected by reaction rxn2 too close to template edge (../fix_bond_react.cpp:1785) +dynamic group bond_react_MASTER_group defined +dynamic group statted_grp_REACT defined +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:319) + G vector (1/distance) = 0.0534597 + grid = 2 2 2 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0402256 + estimated relative force accuracy = 0.000121138 + using double precision FFTs + 3d grid and FFT values/proc = 252 2 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 10 10 10 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +WARNING: Inconsistent image flags (../domain.cpp:784) +Per MPI rank memory allocation (min/avg/max) = 34.42 | 34.77 | 35.45 Mbytes +Step Temp Press Density f_myrxns[1] f_myrxns[2] + 0 300 346.78165 0.0034851739 0 0 + 50 293.70542 -52.547388 0.0034851739 1 0 + 100 276.36755 54.81826 0.0034851739 1 1 + 150 448.65869 16.874435 0.0034851739 1 1 + 200 379.84257 11.578545 0.0034851739 1 1 + 250 298.21983 90.656585 0.0034851739 1 1 + 300 333.3111 -30.139607 0.0034851739 1 1 + 350 266.57108 6.4505134 0.0034851739 1 1 + 400 264.05476 10.513204 0.0034851739 1 1 + 450 250.70418 -18.635379 0.0034851739 1 1 + 500 261.21632 10.231013 0.0034851739 1 1 + 550 309.89024 -8.8299506 0.0034851739 1 1 + 600 373.45851 30.368993 0.0034851739 1 1 + 650 338.26242 9.0362267 0.0034851739 1 1 + 700 295.67794 -5.6007538 0.0034851739 1 1 + 750 310.86563 -59.228181 0.0034851739 1 1 + 800 286.22678 -9.9022407 0.0034851739 1 1 + 850 218.42135 27.845352 0.0034851739 1 1 + 900 259.62551 24.216336 0.0034851739 1 1 + 950 250.21307 -14.560985 0.0034851739 1 1 + 1000 274.29245 -0.38768626 0.0034851739 1 1 +Loop time of 0.271242 on 4 procs for 1000 steps with 44 atoms + +Performance: 318.535 ns/day, 0.075 hours/ns, 3686.747 timesteps/s +98.6% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00023773 | 0.0077322 | 0.016042 | 8.4 | 2.85 +Bond | 0.00073385 | 0.032108 | 0.08446 | 19.4 | 11.84 +Kspace | 0.041659 | 0.098095 | 0.13373 | 12.3 | 36.16 +Neigh | 0.028894 | 0.029247 | 0.029558 | 0.1 | 10.78 +Comm | 0.012367 | 0.013642 | 0.01503 | 0.9 | 5.03 +Output | 0.032475 | 0.040504 | 0.061019 | 5.9 | 14.93 +Modify | 0.032934 | 0.049086 | 0.0577 | 4.3 | 18.10 +Other | | 0.0008281 | | | 0.31 + +Nlocal: 11 ave 21 max 0 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Nghost: 32.5 ave 43 max 23 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 185 ave 376 max 0 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 740 +Ave neighs/atom = 16.8182 +Ave special neighs/atom = 9.77273 +Neighbor list builds = 1000 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:00 diff --git a/examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.1 b/examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.1 new file mode 100644 index 0000000000..14cac1dfad --- /dev/null +++ b/examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.1 @@ -0,0 +1,147 @@ +LAMMPS (5 Jun 2019) +Reading data file ... + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 44 atoms + reading velocities ... + 44 velocities + scanning bonds ... + 9 = max bonds/atom + scanning angles ... + 21 = max angles/atom + scanning dihedrals ... + 29 = max dihedrals/atom + scanning impropers ... + 29 = max impropers/atom + reading bonds ... + 42 bonds + reading angles ... + 74 angles + reading dihedrals ... + 100 dihedrals + reading impropers ... + 44 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 12 = max # of 1-4 neighbors + 41 = max # of special neighbors + special bonds CPU = 0.000217102 secs + read_data CPU = 0.00630778 secs +Read molecule mol1: + 18 atoms with max type 8 + 16 bonds with max type 14 + 25 angles with max type 28 + 23 dihedrals with max type 36 + 14 impropers with max type 11 +Read molecule mol2: + 18 atoms with max type 9 + 17 bonds with max type 13 + 31 angles with max type 27 + 39 dihedrals with max type 33 + 20 impropers with max type 1 +Read molecule mol3: + 15 atoms with max type 9 + 14 bonds with max type 13 + 25 angles with max type 27 + 30 dihedrals with max type 33 + 16 impropers with max type 1 +Read molecule mol4: + 15 atoms with max type 11 + 13 bonds with max type 15 + 19 angles with max type 29 + 16 dihedrals with max type 32 + 10 impropers with max type 13 +WARNING: Bond/react: Atom affected by reaction rxn1 too close to template edge (../fix_bond_react.cpp:1785) +WARNING: Bond/react: Atom affected by reaction rxn2 too close to template edge (../fix_bond_react.cpp:1785) +dynamic group bond_react_MASTER_group defined +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:319) + G vector (1/distance) = 0.0534597 + grid = 2 2 2 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0402256 + estimated relative force accuracy = 0.000121138 + using double precision FFTs + 3d grid and FFT values/proc = 343 8 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 10 10 10 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +WARNING: Inconsistent image flags (../domain.cpp:784) +Per MPI rank memory allocation (min/avg/max) = 34.35 | 34.35 | 34.35 Mbytes +Step Temp Press Density f_myrxns[1] f_myrxns[2] + 0 300 346.78165 0.0034851739 0 0 + 50 416.49412 -20.293038 0.0034851739 1 0 + 100 746.49323 91.912227 0.0034851739 1 1 + 150 515.15907 -1.4024709 0.0034851739 1 1 + 200 441.14572 -19.333087 0.0034851739 1 1 + 250 376.40996 30.717679 0.0034851739 1 1 + 300 326.15127 -3.0433799 0.0034851739 1 1 + 350 326.21116 6.235391 0.0034851739 1 1 + 400 366.48556 3.9807338 0.0034851739 1 1 + 450 313.79097 7.6674629 0.0034851739 1 1 + 500 278.89836 14.102052 0.0034851739 1 1 + 550 267.50214 18.241417 0.0034851739 1 1 + 600 276.28064 7.4649611 0.0034851739 1 1 + 650 255.26713 -8.5258573 0.0034851739 1 1 + 700 258.59752 -5.3341215 0.0034851739 1 1 + 750 263.71264 33.369869 0.0034851739 1 1 + 800 246.22976 -15.349137 0.0034851739 1 1 + 850 255.93887 16.331669 0.0034851739 1 1 + 900 239.72525 -0.20075789 0.0034851739 1 1 + 950 213.73064 12.17619 0.0034851739 1 1 + 1000 218.25094 -9.0955642 0.0034851739 1 1 +Loop time of 0.348252 on 1 procs for 1000 steps with 44 atoms + +Performance: 248.096 ns/day, 0.097 hours/ns, 2871.483 timesteps/s +91.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.031941 | 0.031941 | 0.031941 | 0.0 | 9.17 +Bond | 0.13031 | 0.13031 | 0.13031 | 0.0 | 37.42 +Kspace | 0.037554 | 0.037554 | 0.037554 | 0.0 | 10.78 +Neigh | 0.047397 | 0.047397 | 0.047397 | 0.0 | 13.61 +Comm | 0.0025814 | 0.0025814 | 0.0025814 | 0.0 | 0.74 +Output | 0.083526 | 0.083526 | 0.083526 | 0.0 | 23.98 +Modify | 0.013602 | 0.013602 | 0.013602 | 0.0 | 3.91 +Other | | 0.001336 | | | 0.38 + +Nlocal: 44 ave 44 max 44 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 3 ave 3 max 3 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 818 ave 818 max 818 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 818 +Ave neighs/atom = 18.5909 +Ave special neighs/atom = 9.77273 +Neighbor list builds = 1000 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:00 diff --git a/examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.4 b/examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.4 new file mode 100644 index 0000000000..6b13dd60d3 --- /dev/null +++ b/examples/USER/misc/bond_react/tiny_nylon/log.5Jun19.tiny_nylon.unstabilized.g++.4 @@ -0,0 +1,147 @@ +LAMMPS (5 Jun 2019) +Reading data file ... + orthogonal box = (-25 -25 -25) to (25 25 25) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 44 atoms + reading velocities ... + 44 velocities + scanning bonds ... + 9 = max bonds/atom + scanning angles ... + 21 = max angles/atom + scanning dihedrals ... + 29 = max dihedrals/atom + scanning impropers ... + 29 = max impropers/atom + reading bonds ... + 42 bonds + reading angles ... + 74 angles + reading dihedrals ... + 100 dihedrals + reading impropers ... + 44 impropers +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 4 = max # of 1-2 neighbors + 6 = max # of 1-3 neighbors + 12 = max # of 1-4 neighbors + 41 = max # of special neighbors + special bonds CPU = 0.000163256 secs + read_data CPU = 0.0244579 secs +Read molecule mol1: + 18 atoms with max type 8 + 16 bonds with max type 14 + 25 angles with max type 28 + 23 dihedrals with max type 36 + 14 impropers with max type 11 +Read molecule mol2: + 18 atoms with max type 9 + 17 bonds with max type 13 + 31 angles with max type 27 + 39 dihedrals with max type 33 + 20 impropers with max type 1 +Read molecule mol3: + 15 atoms with max type 9 + 14 bonds with max type 13 + 25 angles with max type 27 + 30 dihedrals with max type 33 + 16 impropers with max type 1 +Read molecule mol4: + 15 atoms with max type 11 + 13 bonds with max type 15 + 19 angles with max type 29 + 16 dihedrals with max type 32 + 10 impropers with max type 13 +WARNING: Bond/react: Atom affected by reaction rxn1 too close to template edge (../fix_bond_react.cpp:1785) +WARNING: Bond/react: Atom affected by reaction rxn2 too close to template edge (../fix_bond_react.cpp:1785) +dynamic group bond_react_MASTER_group defined +PPPM initialization ... + using 12-bit tables for long-range coulomb (../kspace.cpp:319) + G vector (1/distance) = 0.0534597 + grid = 2 2 2 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0402256 + estimated relative force accuracy = 0.000121138 + using double precision FFTs + 3d grid and FFT values/proc = 252 2 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 10.5 + ghost atom cutoff = 10.5 + binsize = 5.25, bins = 10 10 10 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/class2/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard + (2) fix bond/react, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +WARNING: Inconsistent image flags (../domain.cpp:784) +Per MPI rank memory allocation (min/avg/max) = 33.34 | 33.69 | 34.37 Mbytes +Step Temp Press Density f_myrxns[1] f_myrxns[2] + 0 300 346.78165 0.0034851739 0 0 + 50 416.49412 -20.293038 0.0034851739 1 0 + 100 746.49323 91.912227 0.0034851739 1 1 + 150 515.15907 -1.4024709 0.0034851739 1 1 + 200 441.14572 -19.333087 0.0034851739 1 1 + 250 376.40996 30.717679 0.0034851739 1 1 + 300 326.15127 -3.0433799 0.0034851739 1 1 + 350 326.21116 6.235391 0.0034851739 1 1 + 400 366.48556 3.9807338 0.0034851739 1 1 + 450 313.79097 7.6674629 0.0034851739 1 1 + 500 278.89836 14.102052 0.0034851739 1 1 + 550 267.50214 18.241417 0.0034851739 1 1 + 600 276.28064 7.4649611 0.0034851739 1 1 + 650 255.26713 -8.5258573 0.0034851739 1 1 + 700 258.59752 -5.3341215 0.0034851739 1 1 + 750 263.71264 33.369869 0.0034851739 1 1 + 800 246.22976 -15.349137 0.0034851739 1 1 + 850 255.93887 16.331669 0.0034851739 1 1 + 900 239.72525 -0.20075789 0.0034851739 1 1 + 950 213.73064 12.17619 0.0034851739 1 1 + 1000 218.25094 -9.0955642 0.0034851739 1 1 +Loop time of 0.254903 on 4 procs for 1000 steps with 44 atoms + +Performance: 338.952 ns/day, 0.071 hours/ns, 3923.053 timesteps/s +99.8% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00014252 | 0.0090715 | 0.021332 | 9.6 | 3.56 +Bond | 0.00047028 | 0.037261 | 0.10789 | 22.7 | 14.62 +Kspace | 0.051006 | 0.12756 | 0.1693 | 13.6 | 50.04 +Neigh | 0.035644 | 0.036088 | 0.036523 | 0.2 | 14.16 +Comm | 0.013984 | 0.016074 | 0.018676 | 1.6 | 6.31 +Output | 0.0002816 | 0.00033726 | 0.00044251 | 0.0 | 0.13 +Modify | 0.023697 | 0.027803 | 0.033552 | 2.5 | 10.91 +Other | | 0.0007123 | | | 0.28 + +Nlocal: 11 ave 29 max 0 min +Histogram: 1 1 0 0 1 0 0 0 0 1 +Nghost: 25 ave 31 max 12 min +Histogram: 1 0 0 0 0 0 0 0 2 1 +Neighs: 204.5 ave 443 max 0 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 818 +Ave neighs/atom = 18.5909 +Ave special neighs/atom = 9.77273 +Neighbor list builds = 1000 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:00 diff --git a/examples/USER/misc/hma/README b/examples/USER/misc/hma/README new file mode 100644 index 0000000000..5af6ec15fa --- /dev/null +++ b/examples/USER/misc/hma/README @@ -0,0 +1,22 @@ +The example input script sets up a simple FCC crystal using the Lennard-Jones +potential. The script sets up the HMA compute to calculate the energy, pressure +and heat capacity. The output columns are: + +1: timestep +2: measured temperature +3: potential energy +4: HMA potential energy +5: pressure +6: HMA pressure +7: HMA heat capacity contribution + +Averages of the potential energy (#3 and #4) agree although #4 (HMA) is more precise. + +Averages of the pressure (#5 and #6) agree once the ideal gas +contribution is included; #6 (HMA) is more precise. + +The heat capacity can be computed from colume #3 (convential) as +Cv = Var(#3)/(k T^2) + +With HMA, the heat capacity can be computed from column #4 and #7 as +Cv = #7 + Var(#4)/(k T^2) diff --git a/examples/USER/misc/hma/hma.in b/examples/USER/misc/hma/hma.in new file mode 100644 index 0000000000..96f2ca1f2a --- /dev/null +++ b/examples/USER/misc/hma/hma.in @@ -0,0 +1,36 @@ +# Harmonically mapped average example + +units lj +dimension 3 +boundary p p p +atom_style atomic +atom_modify map array +# ---------- Create Atoms ---------------------------- +lattice fcc 1.0 +region box block 0 4 0 4 0 4 units lattice +create_box 1 box +lattice fcc 1.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 +create_atoms 1 region box +# ---------- Define Interatomic Potential --------------------- +pair_style lj/smooth/linear 3 +pair_coeff * * 1.0 1.0 +mass 1 1.0 + +atom_modify sort 0 1 +velocity all create 0.1 45678 dist gaussian + +compute u all pe + +compute p all pressure NULL pair + +compute hma all hma settemp u p 9.579586686264458 cv + +timestep 0.005 + +fix settemp all nvt temp 1.0 1.0 0.5 +thermo_style custom elapsed temp c_u c_hma[1] c_p c_hma[2] c_hma[3] +thermo_modify format float '%22.15e' +thermo 500 +run 20000 +thermo 20 +run 200000 diff --git a/examples/USER/misc/hma/log.6Nov18.hma.g++.1 b/examples/USER/misc/hma/log.6Nov18.hma.g++.1 new file mode 100644 index 0000000000..fba304d783 --- /dev/null +++ b/examples/USER/misc/hma/log.6Nov18.hma.g++.1 @@ -0,0 +1,10159 @@ +LAMMPS (31 Aug 2018) +# Harmonically mapped average example + +units lj +dimension 3 +boundary p p p +atom_style atomic +atom_modify map array +# ---------- Create Atoms ---------------------------- +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 +region box block 0 4 0 4 0 4 units lattice +create_box 1 box +Created orthogonal box = (0 0 0) to (6.3496 6.3496 6.3496) + 1 by 1 by 1 MPI processor grid +lattice fcc 1.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 +Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 +create_atoms 1 region box +Created 256 atoms + Time spent = 0.000558853 secs +# ---------- Define Interatomic Potential --------------------- +pair_style lj/smooth/linear 3 +pair_coeff * * 1.0 1.0 +mass 1 1.0 + +atom_modify sort 0 1 +velocity all create 0.1 45678 dist gaussian + +compute u all pe + +compute p all pressure NULL pair + +compute hma all HMA settemp u p 9.579586686264458 cv + +timestep 0.005 + +fix settemp all nvt temp 1.0 1.0 0.5 +thermo_style custom elapsed temp c_u c_hma[1] c_p c_hma[2] c_hma[3] +thermo_modify format float '%22.15e' +thermo 500 +run 20000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 4 4 4 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/smooth/linear, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute HMA, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.425 | 3.425 | 3.425 Mbytes +Elapsed Temp c_u c_hma[1] c_p c_hma[2] c_hma[3] + 0 9.999999999999984e-02 -7.321210550029651e+00 -5.827069925029651e+00 -3.541123363606526e+00 6.038463322657933e+00 8.693908581888376e+03 + 500 2.386148283497847e-01 -7.031289207724356e+00 -5.841955950103862e+00 -1.905706169928171e+00 5.923629444055504e+00 8.738341241696249e+03 + 1000 1.033640532939756e+00 -5.899129588008281e+00 -5.989693420271868e+00 4.270084606318116e+00 4.750053066752854e+00 9.185409687897396e+03 + 1500 9.066678783388608e-01 -6.084949363864708e+00 -6.008077972326689e+00 3.223989663631114e+00 4.665397089651815e+00 9.241882696308397e+03 + 2000 8.653666754537616e-01 -6.040261189331211e+00 -6.030563879284796e+00 3.468617809376976e+00 4.524301264317375e+00 9.311127705836057e+03 + 2500 1.037531298248839e+00 -6.132639377068311e+00 -5.988640354751864e+00 2.977362159634933e+00 4.804226829552658e+00 9.182209655823657e+03 + 3000 1.021622746681649e+00 -5.898542445856487e+00 -6.009151612939077e+00 4.221727087636999e+00 4.586592133535478e+00 9.245164803297535e+03 + 3500 1.106519160715706e+00 -5.970546432235779e+00 -6.015249245376119e+00 3.866123627527625e+00 4.609433156737818e+00 9.263945750662717e+03 + 4000 9.930240066865930e-01 -5.912152557873307e+00 -6.025083715886064e+00 4.138611283233161e+00 4.490143097883684e+00 9.294225198089340e+03 + 4500 9.646555658575586e-01 -6.015677130022131e+00 -6.036721545560821e+00 3.568689708725919e+00 4.447849418089985e+00 9.330138922961722e+03 + 5000 9.434923165946090e-01 -6.027456548570741e+00 -6.014550053270733e+00 3.565441638398635e+00 4.639552731684967e+00 9.261770624752438e+03 + 5500 1.026864240931640e+00 -6.061505823962392e+00 -6.019404988381412e+00 3.401241932620071e+00 4.642991445609312e+00 9.276731237911577e+03 + 6000 9.983312526598234e-01 -5.946349587454857e+00 -5.983050555300542e+00 3.979901469071073e+00 4.769158832244731e+00 9.165087115091061e+03 + 6500 1.006036143286260e+00 -5.945850544079388e+00 -6.071303751273131e+00 3.946077295974201e+00 4.225705566446658e+00 9.437216768355414e+03 + 7000 9.981593359539495e-01 -5.990330698910480e+00 -6.037063892399898e+00 3.663774642188439e+00 4.395425413233882e+00 9.331181435130977e+03 + 7500 9.507280203289744e-01 -5.984730396336532e+00 -5.991644972746507e+00 3.755491186444424e+00 4.715786618671108e+00 9.191404619772287e+03 + 8000 9.048837157594684e-01 -6.079029085917312e+00 -5.964267902838972e+00 3.230203589004437e+00 4.889180061475951e+00 9.107693071292861e+03 + 8500 9.883413333994134e-01 -6.002876846326834e+00 -6.011751334719937e+00 3.642240804100097e+00 4.591282118424260e+00 9.253163154010274e+03 + 9000 1.056758147654552e+00 -6.036760797857792e+00 -6.002535828890329e+00 3.520846457975964e+00 4.717371526083967e+00 9.224856128595033e+03 + 9500 1.035347515567710e+00 -5.969647617813958e+00 -5.990309632036265e+00 3.813299824718261e+00 4.694655341617407e+00 9.187302608800977e+03 + 10000 1.023738343179159e+00 -5.877099589117778e+00 -6.048562900734738e+00 4.344908960531808e+00 4.360340091365503e+00 9.366720846528935e+03 + 10500 1.069815794809561e+00 -5.913367214053245e+00 -6.010777075880958e+00 4.147089675758311e+00 4.587747175016184e+00 9.250158711907829e+03 + 11000 9.776294387160251e-01 -5.925772082085378e+00 -5.989277934483906e+00 4.082344757077178e+00 4.717684325105934e+00 9.184160813848264e+03 + 11500 9.499730095716009e-01 -5.976861040295939e+00 -6.004120411932708e+00 3.808317456317362e+00 4.651789926004906e+00 9.229684845202884e+03 + 12000 9.782073857977380e-01 -6.066220802750934e+00 -6.031270148041170e+00 3.304122260466307e+00 4.504814328406108e+00 9.313293791801259e+03 + 12500 9.552683271823048e-01 -6.108551273751968e+00 -5.979666568626595e+00 3.136478232915417e+00 4.876554154588973e+00 9.154740057331765e+03 + 13000 8.742841944497640e-01 -6.013421944223564e+00 -6.021450865532995e+00 3.577734470946406e+00 4.531631162316097e+00 9.283015239817061e+03 + 13500 1.004344955842980e+00 -5.899309998559693e+00 -6.011273141389537e+00 4.232629792927130e+00 4.589720100557810e+00 9.251678010621874e+03 + 14000 9.987696680587935e-01 -5.929715246484374e+00 -6.008152969607664e+00 4.103967501967555e+00 4.653565957595201e+00 9.242036851405348e+03 + 14500 1.006604156366316e+00 -6.153189106822779e+00 -5.973434451881044e+00 2.841124235115949e+00 4.873303280734345e+00 9.135699098879228e+03 + 15000 9.051321416654020e-01 -6.031733280212374e+00 -5.972657495662279e+00 3.559001586802186e+00 4.898223883636946e+00 9.133297115127007e+03 + 15500 9.682672962081463e-01 -6.067136130017134e+00 -5.966412476549884e+00 3.354912150470541e+00 4.933282955614485e+00 9.114211079881910e+03 + 16000 1.015665897061745e+00 -6.059784334366720e+00 -5.980063616786515e+00 3.369338836061829e+00 4.827107533148539e+00 9.155963314807441e+03 + 16500 1.006968180883997e+00 -5.995526549328130e+00 -5.964005551783969e+00 3.802449041277696e+00 4.983447487034876e+00 9.106875404577086e+03 + 17000 1.042050305358167e+00 -5.919486263379956e+00 -6.013086895161285e+00 4.122119914992582e+00 4.584650602653237e+00 9.257241816102296e+03 + 17500 1.013492134662422e+00 -5.898786232899295e+00 -5.988108507110901e+00 4.246935217818169e+00 4.734032896717861e+00 9.180541556032720e+03 + 18000 1.045293495070465e+00 -6.013155802624135e+00 -6.000945960251793e+00 3.631220305239846e+00 4.701331109608827e+00 9.219959027336774e+03 + 18500 9.134705431704426e-01 -5.943263213107316e+00 -6.036334213909798e+00 4.028889501874485e+00 4.494461412575806e+00 9.328923769735196e+03 + 19000 1.007628738828841e+00 -6.062647924602851e+00 -5.961993496778848e+00 3.347669071096405e+00 4.925642371884200e+00 9.100752827583676e+03 + 19500 1.000237087620137e+00 -5.934759822585448e+00 -6.020766118588664e+00 4.035509558295610e+00 4.541648097213850e+00 9.280908870426259e+03 + 20000 9.615364955745067e-01 -5.859940462234714e+00 -5.981549364677676e+00 4.480555066266412e+00 4.782257929522093e+00 9.160435351560425e+03 +Loop time of 33.5763 on 1 procs for 20000 steps with 256 atoms + +Performance: 257324.049 tau/day, 595.658 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 30.404 | 30.404 | 30.404 | 0.0 | 90.55 +Neigh | 2.1959 | 2.1959 | 2.1959 | 0.0 | 6.54 +Comm | 0.50746 | 0.50746 | 0.50746 | 0.0 | 1.51 +Output | 0.16503 | 0.16503 | 0.16503 | 0.0 | 0.49 +Modify | 0.237 | 0.237 | 0.237 | 0.0 | 0.71 +Other | | 0.06721 | | | 0.20 + +Nlocal: 256 ave 256 max 256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2116 ave 2116 max 2116 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 19135 ave 19135 max 19135 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 19135 +Ave neighs/atom = 74.7461 +Neighbor list builds = 1946 +Dangerous builds = 1902 +thermo 20 +run 200000 +Per MPI rank memory allocation (min/avg/max) = 3.806 | 3.806 | 3.806 Mbytes +Elapsed Temp c_u c_hma[1] c_p c_hma[2] c_hma[3] + 0 9.615364955745067e-01 -5.859940462234714e+00 -5.981549364677676e+00 4.480555066266412e+00 4.782257929522093e+00 9.160435351560425e+03 + 20 1.020600011999315e+00 -5.958432657247554e+00 -5.970407876039725e+00 3.888068459330918e+00 4.819304899867157e+00 9.126408714227488e+03 + 40 9.814651761832457e-01 -5.909251537070915e+00 -5.991660882363840e+00 4.211003703521785e+00 4.737796490044842e+00 9.191407419668969e+03 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1.018995046919940e+00 -6.018645580825041e+00 -5.981151237033027e+00 3.665707003744082e+00 4.881005328028778e+00 9.159263627748211e+03 + 199300 9.523798101299401e-01 -5.918232667453390e+00 -5.998723135883461e+00 4.163542274049221e+00 4.701353548464017e+00 9.213109595715912e+03 + 199320 1.047474480588589e+00 -6.056307448133158e+00 -5.990589763484913e+00 3.443288105590085e+00 4.820649220619144e+00 9.188171568825132e+03 + 199340 1.052063333482815e+00 -6.061954723129742e+00 -5.995274675364363e+00 3.360298110510838e+00 4.743185263483689e+00 9.202556647255178e+03 + 199360 9.899399315649036e-01 -5.969841175554527e+00 -6.031105574437271e+00 3.837881644118959e+00 4.486091985099155e+00 9.312795952955328e+03 + 199380 1.045345255275729e+00 -6.054903517585581e+00 -6.000275517756035e+00 3.428601172163945e+00 4.742283600840854e+00 9.217917022324442e+03 + 199400 9.780104923920887e-01 -5.958423420917970e+00 -6.016396141193878e+00 3.865736483935700e+00 4.532848152861964e+00 9.267458321744127e+03 + 199420 9.694306975833765e-01 -5.949393899958658e+00 -6.034676514495618e+00 3.942958172837187e+00 4.453252202724016e+00 9.323803532354184e+03 + 199440 1.011138230619257e+00 -6.015121038088004e+00 -6.009321354178946e+00 3.625230601241597e+00 4.658533283745596e+00 9.245682356743368e+03 + 199460 9.823835158722997e-01 -5.976377539506453e+00 -6.001894201937834e+00 3.798620426431028e+00 4.652099802059292e+00 9.222862453835854e+03 + 199480 1.074562355574544e+00 -6.118486926125487e+00 -5.995296473648373e+00 3.016297520865714e+00 4.723676162650218e+00 9.202624643333613e+03 + 199500 9.926831596967829e-01 -6.005199868966562e+00 -6.000357663445108e+00 3.700903545492443e+00 4.728708238925513e+00 9.218133858751144e+03 + 199520 9.528151168241586e-01 -5.959418705000071e+00 -5.963065830859622e+00 3.901076693474031e+00 4.880134332397586e+00 9.104004014073711e+03 + 199540 9.557829809703990e-01 -5.977637161975556e+00 -5.991671870257975e+00 3.799602485859072e+00 4.719013019037336e+00 9.191491214806965e+03 + 199560 9.838846370790553e-01 -6.036655642150919e+00 -6.003509719541851e+00 3.458439215320582e+00 4.648768232256796e+00 9.227830722879620e+03 + 199580 9.843932648042784e-01 -6.058662065699025e+00 -6.020554801397395e+00 3.374629497019970e+00 4.593447305720019e+00 9.280268165956993e+03 + 199600 1.065184573658751e+00 -6.206851690895959e+00 -5.968086425263754e+00 2.610633649932813e+00 4.981660753998377e+00 9.119370099006041e+03 + 199620 9.388817486791809e-01 -6.048259703771625e+00 -6.004812660448888e+00 3.444013103007198e+00 4.693492749174577e+00 9.231822964740768e+03 + 199640 9.473654082682319e-01 -6.087966531003856e+00 -5.979134478052076e+00 3.195402416940680e+00 4.820332906695564e+00 9.153129876030411e+03 + 199660 9.210577256459164e-01 -6.068236326393697e+00 -5.967782053655758e+00 3.335152873111248e+00 4.911976852420958e+00 9.118414230427796e+03 + 199680 9.497229600007705e-01 -6.121910609110069e+00 -5.971990252219380e+00 3.092920192420396e+00 4.953786081786985e+00 9.131271875339731e+03 + 199700 9.516524276659803e-01 -6.127906301058084e+00 -6.000100462469979e+00 2.979286429490728e+00 4.713167332553232e+00 9.217372102518229e+03 + 199720 9.443608833647245e-01 -6.114016019953694e+00 -6.000580190700743e+00 3.091035310234930e+00 4.742401395943221e+00 9.218828712551509e+03 + 199740 8.681959517945045e-01 -5.990991490549361e+00 -5.977120027277696e+00 3.797772807366312e+00 4.877424896074221e+00 9.146908120580996e+03 + 199760 9.625155118642070e-01 -6.110458936060956e+00 -5.978494259332300e+00 3.124357089378134e+00 4.882118684621803e+00 9.151154400341169e+03 + 199780 9.848261985222230e-01 -6.112095588872020e+00 -5.980370944143631e+00 3.096964062230267e+00 4.853347356583562e+00 9.156887038258950e+03 + 199800 9.658504385268453e-01 -6.044741959287682e+00 -5.983150214559801e+00 3.514935168261291e+00 4.868604497780478e+00 9.165405595380049e+03 + 199820 9.830751481829464e-01 -6.030277382849008e+00 -6.003547531492968e+00 3.595906231692601e+00 4.749393174610113e+00 9.227958060577354e+03 + 199840 1.019195363692946e+00 -6.047159382563301e+00 -6.018232273751166e+00 3.484691277977978e+00 4.650795213232877e+00 9.273127872675630e+03 + 199860 1.009814556481902e+00 -6.004451936660288e+00 -6.029796701673096e+00 3.664786858860082e+00 4.519253296066829e+00 9.308739911114350e+03 + 199880 1.004112823631311e+00 -5.975808665464897e+00 -5.994508893678078e+00 3.866906624242725e+00 4.759527019991680e+00 9.200211087352904e+03 + 199900 1.017006687798344e+00 -5.979166475348716e+00 -6.024287631510320e+00 3.884200204963863e+00 4.625107543807584e+00 9.291749564292193e+03 + 199920 1.029645300704506e+00 -5.988407957108219e+00 -6.015604824463416e+00 3.792038397567344e+00 4.635869776512177e+00 9.265017077501841e+03 + 199940 1.016090771897235e+00 -5.963111834339648e+00 -5.964819076856839e+00 3.924983490607407e+00 4.915180239878768e+00 9.109359800541135e+03 + 199960 1.089150523107765e+00 -6.068080542656683e+00 -5.972503306663688e+00 3.396420435709163e+00 4.945239715310409e+00 9.132824214410233e+03 + 199980 9.700833243472550e-01 -5.891585904890412e+00 -6.005450837672986e+00 4.354796401538968e+00 4.700966336960025e+00 9.233789429481529e+03 + 200000 1.036656071639917e+00 -5.992403506639822e+00 -5.993257960485003e+00 3.764547892583718e+00 4.759641486378383e+00 9.196316925648398e+03 +Loop time of 380.886 on 1 procs for 200000 steps with 256 atoms + +Performance: 226839.823 tau/day, 525.092 timesteps/s +99.9% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 308.99 | 308.99 | 308.99 | 0.0 | 81.12 +Neigh | 22.559 | 22.559 | 22.559 | 0.0 | 5.92 +Comm | 5.1164 | 5.1164 | 5.1164 | 0.0 | 1.34 +Output | 41.166 | 41.166 | 41.166 | 0.0 | 10.81 +Modify | 2.379 | 2.379 | 2.379 | 0.0 | 0.62 +Other | | 0.6754 | | | 0.18 + +Nlocal: 256 ave 256 max 256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2125 ave 2125 max 2125 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 19131 ave 19131 max 19131 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 19131 +Ave neighs/atom = 74.7305 +Neighbor list builds = 19989 +Dangerous builds = 19886 +Total wall time: 0:06:54 diff --git a/examples/USER/misc/hma/log.6Nov18.hma.g++.4 b/examples/USER/misc/hma/log.6Nov18.hma.g++.4 new file mode 100644 index 0000000000..5b25fa5cf5 --- /dev/null +++ b/examples/USER/misc/hma/log.6Nov18.hma.g++.4 @@ -0,0 +1,10159 @@ +LAMMPS (31 Aug 2018) +# Harmonically mapped average example + +units lj +dimension 3 +boundary p p p +atom_style atomic +atom_modify map array +# ---------- Create Atoms ---------------------------- +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 +region box block 0 4 0 4 0 4 units lattice +create_box 1 box +Created orthogonal box = (0 0 0) to (6.3496 6.3496 6.3496) + 1 by 2 by 2 MPI processor grid +lattice fcc 1.0 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 +Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 +create_atoms 1 region box +Created 256 atoms + Time spent = 0.000636816 secs +# ---------- Define Interatomic Potential --------------------- +pair_style lj/smooth/linear 3 +pair_coeff * * 1.0 1.0 +mass 1 1.0 + +atom_modify sort 0 1 +velocity all create 0.1 45678 dist gaussian + +compute u all pe + +compute p all pressure NULL pair + +compute hma all HMA settemp u p 9.579586686264458 cv + +timestep 0.005 + +fix settemp all nvt temp 1.0 1.0 0.5 +thermo_style custom elapsed temp c_u c_hma[1] c_p c_hma[2] c_hma[3] +thermo_modify format float '%22.15e' +thermo 500 +run 20000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 4 4 4 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/smooth/linear, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute HMA, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 3.389 | 3.389 | 3.389 Mbytes +Elapsed Temp c_u c_hma[1] c_p c_hma[2] c_hma[3] + 0 9.999999999999999e-02 -7.321210550030622e+00 -5.827069925030622e+00 -3.541123363606526e+00 6.038463322657932e+00 8.693908581891272e+03 + 500 2.319904532047116e-01 -7.021814067268549e+00 -5.841520703728273e+00 -1.859554996730893e+00 5.917872146525079e+00 8.737041016754241e+03 + 1000 1.104889191155021e+00 -6.005326544560477e+00 -6.005300065747159e+00 3.645694884120414e+00 4.645846929564070e+00 9.233336265503700e+03 + 1500 9.475049376144361e-01 -6.133389836457317e+00 -5.983811791861923e+00 2.980778280706599e+00 4.839678559900945e+00 9.167450093661304e+03 + 2000 9.009354935012601e-01 -6.066361566415782e+00 -5.975649385751911e+00 3.331919983683387e+00 4.852803362719920e+00 9.142450653666589e+03 + 2500 1.002748731362028e+00 -6.037709705055500e+00 -5.998660236350431e+00 3.517524667487255e+00 4.741752759677512e+00 9.212938381713899e+03 + 3000 1.123087652951704e+00 -6.025819107168451e+00 -5.970493239986080e+00 3.598743028856235e+00 4.916432719867683e+00 9.126676463986189e+03 + 3500 1.115128009750835e+00 -6.000529470165528e+00 -5.980015761414576e+00 3.665878335379198e+00 4.783671225513338e+00 9.155782280210480e+03 + 4000 9.904879689205039e-01 -5.990830917252424e+00 -6.007049321999301e+00 3.700324729502504e+00 4.607196139655914e+00 9.238716127101230e+03 + 4500 9.696423790018132e-01 -6.095364960235830e+00 -5.949103254372231e+00 3.188999551316120e+00 5.028856900310743e+00 9.061471896280929e+03 + 5000 1.005681297563624e+00 -6.094938179693363e+00 -6.014945551672039e+00 3.140253069724724e+00 4.599583118642348e+00 9.263005212755274e+03 + 5500 1.067821663160412e+00 -6.055271652935048e+00 -6.039553220002009e+00 3.350955211546091e+00 4.441212885867230e+00 9.338870121131475e+03 + 6000 1.019349023817732e+00 -5.912735006243721e+00 -6.010199997355059e+00 4.160148455119939e+00 4.600489393500003e+00 9.248369562541713e+03 + 6500 1.033977564076081e+00 -5.962511500402099e+00 -5.953097811556573e+00 3.913955620678704e+00 4.968010478793357e+00 9.073605525336026e+03 + 7000 1.035036973336388e+00 -6.011513860495915e+00 -5.988661036457318e+00 3.570585392636366e+00 4.701809844729083e+00 9.182284012600518e+03 + 7500 9.759766417830451e-01 -6.011014245515786e+00 -5.997095489328838e+00 3.659421763886547e+00 4.739345415832561e+00 9.208142257833988e+03 + 8000 9.701274032979823e-01 -6.070706464001116e+00 -5.987899394187518e+00 3.293522632549048e+00 4.769013641771370e+00 9.179944973040452e+03 + 8500 1.002959574283594e+00 -6.000331246180245e+00 -6.022939013616290e+00 3.707537441996905e+00 4.577720142838428e+00 9.287619492673581e+03 + 9000 9.541471061067928e-01 -5.891837375294362e+00 -6.000893913894259e+00 4.214373867383508e+00 4.588154346298096e+00 9.219760426705488e+03 + 9500 1.005476043930556e+00 -6.054397260431607e+00 -5.963822185829731e+00 3.425817325831102e+00 4.945913420642570e+00 9.106317976320150e+03 + 10000 9.834510517532772e-01 -5.979858570968017e+00 -6.007829122692488e+00 3.832487507111145e+00 4.671876270680338e+00 9.241093007564954e+03 + 10500 1.053423257346257e+00 -5.984863687481322e+00 -5.990560458118040e+00 3.742155897948207e+00 4.709444159379769e+00 9.188099433599265e+03 + 11000 1.027766819783240e+00 -5.964303012082833e+00 -5.987340607292543e+00 3.942276092974025e+00 4.809990656223532e+00 9.178213465454402e+03 + 11500 1.030919611642090e+00 -5.996031790431708e+00 -6.010813071174461e+00 3.713452645350145e+00 4.628576243929453e+00 9.250277317464830e+03 + 12000 1.015499044847646e+00 -5.983611533298556e+00 -6.000577066405612e+00 3.747611330243804e+00 4.650192613735324e+00 9.218807640515772e+03 + 12500 9.260784226173562e-01 -5.995616138164384e+00 -6.024603077235440e+00 3.708688522431407e+00 4.542241032571079e+00 9.292727745364478e+03 + 13000 9.581084725650251e-01 -6.095817502268568e+00 -5.989303506622369e+00 3.230806633332333e+00 4.842426479320365e+00 9.184229513868806e+03 + 13500 9.246476920572243e-01 -5.986197290479123e+00 -5.980486024616446e+00 3.778398028002328e+00 4.811193000401358e+00 9.157208321147285e+03 + 14000 9.018834156590910e-01 -5.891981523518482e+00 -5.961281643266227e+00 4.310640039569481e+00 4.912708027819059e+00 9.098571305044385e+03 + 14500 9.458192412990540e-01 -5.924212527125402e+00 -5.974831040418032e+00 4.099524287456710e+00 4.808864950940809e+00 9.139925423823777e+03 + 15000 1.079258475602827e+00 -5.842389291052847e+00 -5.997594135488276e+00 4.542013464261510e+00 4.650803229641226e+00 9.209631946001080e+03 + 15500 1.003773905363782e+00 -5.990536501227417e+00 -5.978949148782005e+00 3.711448614654375e+00 4.777984985532921e+00 9.152543385133793e+03 + 16000 9.589971646383746e-01 -6.022404990638810e+00 -6.013121691584658e+00 3.591520611305744e+00 4.644826751060574e+00 9.257382394405931e+03 + 16500 1.027873542611377e+00 -6.062068879792612e+00 -5.995808570227100e+00 3.344041739290934e+00 4.724518690565871e+00 9.204185610519249e+03 + 17000 9.721883229756479e-01 -6.076377536863534e+00 -5.995495525201934e+00 3.317173564950596e+00 4.781610592362355e+00 9.203227919920830e+03 + 17500 9.870692120707141e-01 -5.965983792560558e+00 -6.036111701999152e+00 3.838886592024325e+00 4.436201283769008e+00 9.328234074356338e+03 + 18000 1.004272604822617e+00 -5.960763698221652e+00 -5.980795290630440e+00 3.950710186832507e+00 4.835685683342340e+00 9.158184493996429e+03 + 18500 9.381056200232580e-01 -5.953631223909241e+00 -6.011057530919335e+00 3.898044457090124e+00 4.568293715545873e+00 9.251034889270257e+03 + 19000 9.369931263537112e-01 -6.012014674095721e+00 -5.987682214265706e+00 3.582518713971043e+00 4.722239463750979e+00 9.179299635700279e+03 + 19500 9.837184187823201e-01 -5.957066902345472e+00 -6.012125787465584e+00 3.937810342708973e+00 4.621653704014352e+00 9.254320960371275e+03 + 20000 1.079101865720838e+00 -6.089503178102808e+00 -5.960131548856806e+00 3.215696838220799e+00 4.958568753546265e+00 9.095068306811330e+03 +Loop time of 4.841 on 4 procs for 20000 steps with 256 atoms + +Performance: 1784755.120 tau/day, 4131.378 timesteps/s +98.7% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.3889 | 2.6923 | 3.0228 | 14.4 | 55.62 +Neigh | 0.52899 | 0.5489 | 0.57081 | 2.3 | 11.34 +Comm | 1.0419 | 1.3856 | 1.697 | 20.8 | 28.62 +Output | 0.022234 | 0.022308 | 0.022518 | 0.1 | 0.46 +Modify | 0.13626 | 0.14418 | 0.15704 | 2.2 | 2.98 +Other | | 0.04763 | | | 0.98 + +Nlocal: 64 ave 68 max 60 min +Histogram: 1 1 0 0 0 0 0 0 1 1 +Nghost: 1344.25 ave 1352 max 1339 min +Histogram: 1 0 0 2 0 0 0 0 0 1 +Neighs: 4758 ave 5243 max 3935 min +Histogram: 1 0 0 0 0 0 1 0 1 1 + +Total # of neighbors = 19032 +Ave neighs/atom = 74.3438 +Neighbor list builds = 1938 +Dangerous 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tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 25.291 | 28.255 | 31.464 | 44.1 | 50.13 +Neigh | 5.5169 | 5.6888 | 5.8734 | 6.9 | 10.09 +Comm | 11.506 | 14.839 | 17.828 | 63.0 | 26.33 +Output | 5.5139 | 5.5345 | 5.5859 | 1.3 | 9.82 +Modify | 1.4354 | 1.497 | 1.6066 | 5.6 | 2.66 +Other | | 0.5505 | | | 0.98 + +Nlocal: 64 ave 65 max 63 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 1334.5 ave 1343 max 1328 min +Histogram: 1 0 0 1 1 0 0 0 0 1 +Neighs: 4748.25 ave 5438 max 4111 min +Histogram: 1 0 0 0 1 1 0 0 0 1 + +Total # of neighbors = 18993 +Ave neighs/atom = 74.1914 +Neighbor list builds = 19989 +Dangerous builds = 19885 +Total wall time: 0:01:01 diff --git a/examples/USER/misc/ilp_graphene_hbn/Bi_gr_AB_stack_2L_noH.data b/examples/USER/misc/ilp_graphene_hbn/Bi_gr_AB_stack_2L_noH.data new file mode 100644 index 0000000000..756123a6f1 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/Bi_gr_AB_stack_2L_noH.data @@ -0,0 +1,1372 @@ + Generate Bi-layer graphene + + 1360 atoms + + 2 atom types + + 0.000000000000000 42.599999999999994 xlo xhi + 0.000000000000000 41.811706494712695 ylo yhi + 0.000000000000000 100.000000000000000 zlo zhi + + Atoms + + 1 1 1 0.000000000000000 0.000000000000000 1.229756073373903 0.000000000000000 + 2 1 1 0.000000000000000 0.710000000000000 0.000000000000000 0.000000000000000 + 3 1 1 0.000000000000000 2.130000000000000 0.000000000000000 0.000000000000000 + 4 1 1 0.000000000000000 2.840000000000000 1.229756073373903 0.000000000000000 + 5 1 1 0.000000000000000 4.260000000000000 1.229756073373903 0.000000000000000 + 6 1 1 0.000000000000000 4.970000000000000 0.000000000000000 0.000000000000000 + 7 1 1 0.000000000000000 6.390000000000000 0.000000000000000 0.000000000000000 + 8 1 1 0.000000000000000 7.100000000000000 1.229756073373903 0.000000000000000 + 9 1 1 0.000000000000000 8.520000000000000 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1.8624189621389606e-02 -3.1875630884833392e+00 -2.7924893382984890e+00 -1350 5.1066724601917080e-01 -4.0200837602680686e+00 -2.0822270907901546e+00 -1351 -3.8081985974687202e+00 -2.7821955752842173e+00 -4.9182226597878331e-01 -1352 2.0857113844710571e+00 4.0813756953869941e-02 3.5906572080150190e-01 -1353 -5.3587868971993551e+00 -3.5755757963624495e+00 1.5057299259293710e+00 -1354 -3.2945098909860357e+00 2.6921177397335487e+00 -1.7732742579875274e+00 -702 -9.5554272786823313e-01 -1.8050141704560814e+00 2.9407033173692434e+00 -703 3.7341478842454454e+00 2.5992645288123040e+00 -1.3108189187533481e+00 -707 -2.4750406135105125e+00 -1.0408436907294416e+00 1.9567288819932589e-02 -718 -1.6028707723827402e+00 1.3138068249639852e+00 -7.6381995716134812e+00 -719 -5.0993630474754168e+00 -3.1670782848510890e+00 3.7929821457460677e-01 diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/CH.airebo b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/CH.airebo deleted file mode 120000 index 5d070dd3a4..0000000000 --- a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/CH.airebo +++ /dev/null @@ -1 +0,0 @@ -../../../../../potentials/CH.airebo \ No newline at end of file diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/in.bilayer-graphene b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/in.bilayer-graphene deleted file mode 100644 index 8674917af2..0000000000 --- a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/in.bilayer-graphene +++ /dev/null @@ -1,61 +0,0 @@ -# Initialization -units metal -boundary p p p -atom_style full -processors * * 1 # domain decomposition over x and y - -# System and atom definition -# we use 2 atom types so that inter- and intra-layer -# interactions can be specified separately -# read lammps data file -read_data Bi_gr_AB_stack_2L_noH_300K.data -mass 1 12.0107 # carbon mass (g/mole) | membrane -mass 2 12.0107 # carbon mass (g/mole) | adsorbate -# Separate atom groups -group membrane type 1 -group adsorbate type 2 - -######################## Potential defition ######################## -pair_style hybrid/overlay rebo ilp/graphene/hbn 16.0 -#################################################################### -pair_coeff * * rebo CH.airebo NULL C # chemical -pair_coeff * * ilp/graphene/hbn BNCH-old.ILP C C # long range -#################################################################### -# Neighbor update settings -neighbor 2.0 bin -neigh_modify every 1 -neigh_modify delay 0 -neigh_modify check yes - -# calculate the COM -variable adsxcom equal xcm(adsorbate,x) -variable adsycom equal xcm(adsorbate,y) -variable adszcom equal xcm(adsorbate,z) -variable adsvxcom equal vcm(adsorbate,x) -variable adsvycom equal vcm(adsorbate,y) -variable adsvzcom equal vcm(adsorbate,z) - -#### Simulation settings #### -timestep 0.001 -#velocity adsorbate create 300.0 12345 -fix subf membrane setforce 0.0 0.0 0.0 -fix thermostat all nve - -compute 0 all pair rebo -compute 1 all pair ilp/graphene/hbn -variable REBO equal c_0 -variable ILP equal c_1 - -############################ - -# Output -thermo 100 -thermo_style custom step etotal pe ke v_REBO v_ILP temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom -thermo_modify line one format float %.10f -thermo_modify flush yes norm no lost warn - -#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu -#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes - -###### Run molecular dynamics ###### -run 1000 diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.1 b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.1 deleted file mode 100644 index b93108646e..0000000000 --- a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.1 +++ /dev/null @@ -1,137 +0,0 @@ -LAMMPS (8 Mar 2018) - using 1 OpenMP thread(s) per MPI task -# Initialization -units metal -boundary p p p -atom_style full -processors * * 1 # domain decomposition over x and y - -# System and atom definition -# we use 2 atom types so that inter- and intra-layer -# interactions can be specified separately -# read lammps data file -read_data Bi_gr_AB_stack_2L_noH_300K.data - orthogonal box = (0 0 0) to (42.6 41.8117 100) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 1360 atoms - reading velocities ... - 1360 velocities - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors -mass 1 12.0107 # carbon mass (g/mole) | membrane -mass 2 12.0107 # carbon mass (g/mole) | adsorbate -# Separate atom groups -group membrane type 1 -680 atoms in group membrane -group adsorbate type 2 -680 atoms in group adsorbate - -######################## Potential defition ######################## -pair_style hybrid/overlay rebo ilp/graphene/hbn 16.0 -#################################################################### -pair_coeff * * rebo CH.airebo NULL C # chemical -Reading potential file CH.airebo with DATE: 2011-10-25 -pair_coeff * * ilp/graphene/hbn BNCH-old.ILP C C # long range -#################################################################### -# Neighbor update settings -neighbor 2.0 bin -neigh_modify every 1 -neigh_modify delay 0 -neigh_modify check yes - -# calculate the COM -variable adsxcom equal xcm(adsorbate,x) -variable adsycom equal xcm(adsorbate,y) -variable adszcom equal xcm(adsorbate,z) -variable adsvxcom equal vcm(adsorbate,x) -variable adsvycom equal vcm(adsorbate,y) -variable adsvzcom equal vcm(adsorbate,z) - -#### Simulation settings #### -timestep 0.001 -#velocity adsorbate create 300.0 12345 -fix subf membrane setforce 0.0 0.0 0.0 -fix thermostat all nve - -compute 0 all pair rebo -compute 1 all pair ilp/graphene/hbn -variable REBO equal c_0 -variable ILP equal c_1 - -############################ - -# Output -thermo 100 -thermo_style custom step etotal pe ke v_REBO v_ILP temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom -thermo_modify line one format float %.10f -thermo_modify flush yes norm no lost warn - -#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu -#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes - -###### Run molecular dynamics ###### -run 1000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 18 - ghost atom cutoff = 18 - binsize = 9, bins = 5 5 12 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair rebo, perpetual, skip from (2) - attributes: full, newton on, ghost - pair build: skip/ghost - stencil: none - bin: none - (2) pair ilp/graphene/hbn, perpetual - attributes: full, newton on, ghost - pair build: full/bin/ghost - stencil: full/ghost/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 16.96 | 16.96 | 16.96 Mbytes -Step TotEng PotEng KinEng v_REBO v_ILP Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom - 0 -5029.3801131277 -5044.0700799791 14.6899668514 -5011.2636297759 -32.8064502032 83.6251135127 22.0155657205 20.2812150219 3.4623630945 0.0282287195 0.0535565745 0.2193320108 - 100 -5029.3895815657 -5045.3201249690 15.9305434033 -5012.4897058028 -32.8304191662 90.6873047362 22.0181751545 20.2867946176 3.4502536831 0.0239131349 0.0576557373 -0.4387830564 - 200 -5029.3874064119 -5045.8119502228 16.4245438109 -5012.7276250747 -33.0843251481 93.4994853617 22.0202931358 20.2926890775 3.3883512918 0.0180268639 0.0596894423 -0.6964675465 - 300 -5029.3851410393 -5044.9928147367 15.6076736974 -5012.1131531405 -32.8796615962 88.8493144891 22.0216852689 20.2985091183 3.3368274018 0.0093519893 0.0546775051 -0.2110676539 - 400 -5029.3900102082 -5045.6706717598 16.2806615516 -5012.7330095297 -32.9376622301 92.6804113372 22.0220931529 20.3035219616 3.3560233852 -0.0015365116 0.0454268927 0.5478139709 - 500 -5029.3985510533 -5046.0433160610 16.6447650078 -5013.0924334585 -32.9508826025 94.7531316612 22.0214795944 20.3074656871 3.4232399722 -0.0107212024 0.0332249366 0.6595923534 - 600 -5029.3929936746 -5045.4367231195 16.0437294449 -5012.7046931021 -32.7320300174 91.3316353653 22.0200027176 20.3101652565 3.4651727438 -0.0178110391 0.0210056002 0.1144372537 - 700 -5029.3934435811 -5045.6074608403 16.2140172592 -5012.7886962164 -32.8187646239 92.3010274644 22.0178838793 20.3116257077 3.4432436715 -0.0242636237 0.0078323424 -0.5162836955 - 800 -5029.3892931255 -5046.2270462380 16.8377531124 -5013.2383770824 -32.9886691555 95.8517489911 22.0151485191 20.3116305041 3.3780520461 -0.0302821178 -0.0083184719 -0.6710801515 - 900 -5029.3930414672 -5046.0272003818 16.6341589146 -5013.2317798384 -32.7954205434 94.6927546874 22.0119224940 20.3099187654 3.3350551183 -0.0341747588 -0.0256858066 -0.0799872839 - 1000 -5029.3908907831 -5045.6437703691 16.2528795861 -5012.6800867885 -32.9636835807 92.5222578135 22.0084902521 20.3065746721 3.3658243730 -0.0336536245 -0.0406018547 0.6191660974 -Loop time of 137.46 on 1 procs for 1000 steps with 1360 atoms - -Performance: 0.629 ns/day, 38.183 hours/ns, 7.275 timesteps/s -95.1% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 137.33 | 137.33 | 137.33 | 0.0 | 99.90 -Bond | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.067907 | 0.067907 | 0.067907 | 0.0 | 0.05 -Output | 0.0016029 | 0.0016029 | 0.0016029 | 0.0 | 0.00 -Modify | 0.036542 | 0.036542 | 0.036542 | 0.0 | 0.03 -Other | | 0.02574 | | | 0.02 - -Nlocal: 1360 ave 1360 max 1360 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 7964 ave 7964 max 7964 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 265206 ave 265206 max 265206 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 265206 -Ave neighs/atom = 195.004 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:02:17 diff --git a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.4 b/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.4 deleted file mode 100644 index 6e28672714..0000000000 --- a/examples/USER/misc/ilp_graphene_hbn/bilayer-graphene/log.16Mar18.bilayer-graphene.g++.4 +++ /dev/null @@ -1,137 +0,0 @@ -LAMMPS (8 Mar 2018) - using 1 OpenMP thread(s) per MPI task -# Initialization -units metal -boundary p p p -atom_style full -processors * * 1 # domain decomposition over x and y - -# System and atom definition -# we use 2 atom types so that inter- and intra-layer -# interactions can be specified separately -# read lammps data file -read_data Bi_gr_AB_stack_2L_noH_300K.data - orthogonal box = (0 0 0) to (42.6 41.8117 100) - 2 by 2 by 1 MPI processor grid - reading atoms ... - 1360 atoms - reading velocities ... - 1360 velocities - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors -mass 1 12.0107 # carbon mass (g/mole) | membrane -mass 2 12.0107 # carbon mass (g/mole) | adsorbate -# Separate atom groups -group membrane type 1 -680 atoms in group membrane -group adsorbate type 2 -680 atoms in group adsorbate - -######################## Potential defition ######################## -pair_style hybrid/overlay rebo ilp/graphene/hbn 16.0 -#################################################################### -pair_coeff * * rebo CH.airebo NULL C # chemical -Reading potential file CH.airebo with DATE: 2011-10-25 -pair_coeff * * ilp/graphene/hbn BNCH-old.ILP C C # long range -#################################################################### -# Neighbor update settings -neighbor 2.0 bin -neigh_modify every 1 -neigh_modify delay 0 -neigh_modify check yes - -# calculate the COM -variable adsxcom equal xcm(adsorbate,x) -variable adsycom equal xcm(adsorbate,y) -variable adszcom equal xcm(adsorbate,z) -variable adsvxcom equal vcm(adsorbate,x) -variable adsvycom equal vcm(adsorbate,y) -variable adsvzcom equal vcm(adsorbate,z) - -#### Simulation settings #### -timestep 0.001 -#velocity adsorbate create 300.0 12345 -fix subf membrane setforce 0.0 0.0 0.0 -fix thermostat all nve - -compute 0 all pair rebo -compute 1 all pair ilp/graphene/hbn -variable REBO equal c_0 -variable ILP equal c_1 - -############################ - -# Output -thermo 100 -thermo_style custom step etotal pe ke v_REBO v_ILP temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom -thermo_modify line one format float %.10f -thermo_modify flush yes norm no lost warn - -#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu -#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes - -###### Run molecular dynamics ###### -run 1000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 18 - ghost atom cutoff = 18 - binsize = 9, bins = 5 5 12 - 2 neighbor lists, perpetual/occasional/extra = 2 0 0 - (1) pair rebo, perpetual, skip from (2) - attributes: full, newton on, ghost - pair build: skip/ghost - stencil: none - bin: none - (2) pair ilp/graphene/hbn, perpetual - attributes: full, newton on, ghost - pair build: full/bin/ghost - stencil: full/ghost/bin/3d - bin: standard -Per MPI rank memory allocation (min/avg/max) = 11.13 | 11.13 | 11.13 Mbytes -Step TotEng PotEng KinEng v_REBO v_ILP Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom - 0 -5029.3801131277 -5044.0700799791 14.6899668514 -5011.2636297759 -32.8064502032 83.6251135127 22.0155657205 20.2812150219 3.4623630945 0.0282287195 0.0535565745 0.2193320108 - 100 -5029.3895815657 -5045.3201249690 15.9305434033 -5012.4897058028 -32.8304191662 90.6873047362 22.0181751545 20.2867946176 3.4502536831 0.0239131349 0.0576557373 -0.4387830564 - 200 -5029.3874064119 -5045.8119502228 16.4245438109 -5012.7276250747 -33.0843251481 93.4994853617 22.0202931358 20.2926890775 3.3883512918 0.0180268639 0.0596894423 -0.6964675465 - 300 -5029.3851410393 -5044.9928147367 15.6076736974 -5012.1131531405 -32.8796615962 88.8493144891 22.0216852689 20.2985091183 3.3368274018 0.0093519893 0.0546775051 -0.2110676539 - 400 -5029.3900102082 -5045.6706717598 16.2806615516 -5012.7330095297 -32.9376622301 92.6804113371 22.0220931529 20.3035219616 3.3560233852 -0.0015365116 0.0454268927 0.5478139709 - 500 -5029.3985510533 -5046.0433160611 16.6447650078 -5013.0924334585 -32.9508826025 94.7531316612 22.0214795944 20.3074656871 3.4232399722 -0.0107212024 0.0332249366 0.6595923534 - 600 -5029.3929936746 -5045.4367231195 16.0437294449 -5012.7046931021 -32.7320300174 91.3316353653 22.0200027176 20.3101652565 3.4651727438 -0.0178110391 0.0210056002 0.1144372537 - 700 -5029.3934435811 -5045.6074608403 16.2140172592 -5012.7886962164 -32.8187646239 92.3010274643 22.0178838793 20.3116257077 3.4432436715 -0.0242636237 0.0078323424 -0.5162836955 - 800 -5029.3892931255 -5046.2270462380 16.8377531124 -5013.2383770824 -32.9886691555 95.8517489911 22.0151485191 20.3116305041 3.3780520461 -0.0302821178 -0.0083184719 -0.6710801515 - 900 -5029.3930414671 -5046.0272003818 16.6341589146 -5013.2317798384 -32.7954205434 94.6927546874 22.0119224940 20.3099187654 3.3350551183 -0.0341747588 -0.0256858066 -0.0799872839 - 1000 -5029.3908907831 -5045.6437703692 16.2528795861 -5012.6800867885 -32.9636835807 92.5222578135 22.0084902521 20.3065746721 3.3658243730 -0.0336536245 -0.0406018547 0.6191660974 -Loop time of 36.0917 on 4 procs for 1000 steps with 1360 atoms - -Performance: 2.394 ns/day, 10.025 hours/ns, 27.707 timesteps/s -97.6% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 33.204 | 34.289 | 35.893 | 17.3 | 95.01 -Bond | 0.00038719 | 0.00065947 | 0.00097609 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.1539 | 1.7595 | 2.8464 | 76.7 | 4.88 -Output | 0.0013447 | 0.0014529 | 0.0016887 | 0.4 | 0.00 -Modify | 0.010811 | 0.012037 | 0.013764 | 1.0 | 0.03 -Other | | 0.0287 | | | 0.08 - -Nlocal: 340 ave 344 max 334 min -Histogram: 1 0 0 0 0 0 1 0 1 1 -Nghost: 4628 ave 4634 max 4624 min -Histogram: 1 0 1 0 1 0 0 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 66301.5 ave 67860 max 63963 min -Histogram: 1 0 0 0 0 0 1 0 1 1 - -Total # of neighbors = 265206 -Ave neighs/atom = 195.004 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:36 diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNC.tersoff b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNC.tersoff deleted file mode 120000 index 0c35f80da1..0000000000 --- a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNC.tersoff +++ /dev/null @@ -1 +0,0 @@ -../../../../../potentials/BNC.tersoff \ No newline at end of file diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNCH-old.ILP b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNCH-old.ILP deleted file mode 120000 index 9a3bc96225..0000000000 --- a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/BNCH-old.ILP +++ /dev/null @@ -1 +0,0 @@ -../../../../../potentials/BNCH-old.ILP \ No newline at end of file diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/CH.airebo b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/CH.airebo deleted file mode 120000 index 5d070dd3a4..0000000000 --- a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/CH.airebo +++ /dev/null @@ -1 +0,0 @@ -../../../../../potentials/CH.airebo \ No newline at end of file diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/in.grhBN b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/in.grhBN deleted file mode 100644 index bad7b17fde..0000000000 --- a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/in.grhBN +++ /dev/null @@ -1,71 +0,0 @@ -# Initialization -units metal -boundary p p p -atom_style full -processors * * 1 # domain decomposition over x and y - -# System and atom definition -# we use 2 atom types so that inter- and intra-layer -# interactions can be specified separately -read_data gr_hBN_Cstack_2L_noH.data -mass 1 10.8110 # boron mass (g/mole) | membrane -mass 2 14.0067 # nitrogen mass (g/mole) | membrane -mass 3 12.0107 # carbon mass (g/mole) | adsorbate -# Separate atom groups -group membrane type 1 2 -group adsorbate type 3 - -######################## Potential defition ######################## -pair_style hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 -#################################################################### -pair_coeff * * rebo CH.airebo NULL NULL C # chemical -pair_coeff * * tersoff BNC.tersoff B N NULL # chemical -pair_coeff * * ilp/graphene/hbn BNCH-old.ILP B N C # long range -pair_coeff 1 1 coul/shield 0.70 -pair_coeff 1 2 coul/shield 0.69498201415576216335 -pair_coeff 2 2 coul/shield 0.69 -#################################################################### -# Neighbor update settings -neighbor 2.0 bin -neigh_modify every 1 -neigh_modify delay 0 -neigh_modify check yes - -# calculate the COM -variable adsxcom equal xcm(adsorbate,x) -variable adsycom equal xcm(adsorbate,y) -variable adszcom equal xcm(adsorbate,z) -variable adsvxcom equal vcm(adsorbate,x) -variable adsvycom equal vcm(adsorbate,y) -variable adsvzcom equal vcm(adsorbate,z) - -#### Simulation settings #### -timestep 0.001 -velocity all create 300.0 12345 -fix thermostat all nve - -compute 0 all pair rebo -compute 1 all pair tersoff -compute 2 all pair ilp/graphene/hbn -compute 3 all pair coul/shield -variable REBO equal c_0 -variable Tersoff equal c_1 -variable EILP equal c_2 -variable Ecoul equal c_3 - -# Calculate the pair potential between the substrate and slider -compute sldsub adsorbate group/group membrane -variable Evdw equal c_sldsub - -############################ - -# Output -thermo 100 -thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom -thermo_modify line one format float %.10f - -#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu -#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes - -###### Run molecular dynamics ###### -run 1000 diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.1 b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.1 deleted file mode 100644 index e5bce94ef4..0000000000 --- a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.1 +++ /dev/null @@ -1,171 +0,0 @@ -LAMMPS (8 Mar 2018) - using 1 OpenMP thread(s) per MPI task -# Initialization -units metal -boundary p p p -atom_style full -processors * * 1 # domain decomposition over x and y - -# System and atom definition -# we use 2 atom types so that inter- and intra-layer -# interactions can be specified separately -read_data gr_hBN_Cstack_2L_noH.data - orthogonal box = (0 0 0) to (44.583 42.9 100) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 1440 atoms - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors -mass 1 10.8110 # boron mass (g/mole) | membrane -mass 2 14.0067 # nitrogen mass (g/mole) | membrane -mass 3 12.0107 # carbon mass (g/mole) | adsorbate -# Separate atom groups -group membrane type 1 2 -720 atoms in group membrane -group adsorbate type 3 -720 atoms in group adsorbate - -######################## Potential defition ######################## -pair_style hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 -#################################################################### -pair_coeff * * rebo CH.airebo NULL NULL C # chemical -Reading potential file CH.airebo with DATE: 2011-10-25 -pair_coeff * * tersoff BNC.tersoff B N NULL # chemical -Reading potential file BNC.tersoff with DATE: 2013-03-21 -pair_coeff * * ilp/graphene/hbn BNCH-old.ILP B N C # long range -pair_coeff 1 1 coul/shield 0.70 -pair_coeff 1 2 coul/shield 0.69498201415576216335 -pair_coeff 2 2 coul/shield 0.69 -#################################################################### -# Neighbor update settings -neighbor 2.0 bin -neigh_modify every 1 -neigh_modify delay 0 -neigh_modify check yes - -# calculate the COM -variable adsxcom equal xcm(adsorbate,x) -variable adsycom equal xcm(adsorbate,y) -variable adszcom equal xcm(adsorbate,z) -variable adsvxcom equal vcm(adsorbate,x) -variable adsvycom equal vcm(adsorbate,y) -variable adsvzcom equal vcm(adsorbate,z) - -#### Simulation settings #### -timestep 0.001 -velocity all create 300.0 12345 -fix thermostat all nve - -compute 0 all pair rebo -compute 1 all pair tersoff -compute 2 all pair ilp/graphene/hbn -compute 3 all pair coul/shield -variable REBO equal c_0 -variable Tersoff equal c_1 -variable EILP equal c_2 -variable Ecoul equal c_3 - -# Calculate the pair potential between the substrate and slider -compute sldsub adsorbate group/group membrane -variable Evdw equal c_sldsub - -############################ - -# Output -thermo 100 -thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom -thermo_modify line one format float %.10f - -#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu -#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes - -###### Run molecular dynamics ###### -run 1000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 18 - ghost atom cutoff = 18 - binsize = 9, bins = 5 5 12 - 7 neighbor lists, perpetual/occasional/extra = 6 1 0 - (1) pair rebo, perpetual, skip from (3) - attributes: full, newton on, ghost - pair build: skip/ghost - stencil: none - bin: none - (2) pair tersoff, perpetual, skip from (6) - attributes: full, newton on - pair build: skip - stencil: none - bin: none - (3) pair ilp/graphene/hbn, perpetual - attributes: full, newton on, ghost - pair build: full/bin/ghost - stencil: full/ghost/bin/3d - bin: standard - (4) pair coul/shield, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton/skip - stencil: none - bin: none - (5) compute group/group, occasional, copy from (7) - attributes: half, newton on - pair build: copy - stencil: none - bin: none - (6) neighbor class addition, perpetual, copy from (3) - attributes: full, newton on - pair build: copy - stencil: none - bin: none - (7) neighbor class addition, perpetual, half/full from (6) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 25.93 | 25.93 | 25.93 Mbytes -Step TotEng PotEng KinEng v_Evdw v_Tersoff v_REBO v_EILP v_Ecoul Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom - 0 -10708.4531746010 -10764.2547791975 55.8016045965 -66.8250335416 -5401.7347845703 -5322.2780762734 -40.2419183538 0.0000000000 300.0000000000 21.6722857297 22.1650000000 3.3300000000 0.1682661410 -0.0842226772 0.1056563755 - 100 -10708.2491256387 -10738.4532793285 30.2041536898 -68.8603937785 -5389.4304136167 -5309.6361134033 -39.3867523085 0.0000000000 162.3832535368 21.6879886706 22.1574778199 3.3223279482 0.1346509596 -0.0580689194 -0.1274433614 - 200 -10708.1985754490 -10736.7142682477 28.5156927987 -70.0276479251 -5388.8677096501 -5308.3263464524 -39.5202121452 0.0000000000 153.3057678444 21.6968427596 22.1541506320 3.3143666142 0.0334706445 -0.0081639882 -0.0055006321 - 300 -10708.1878214116 -10736.9033486636 28.7155272520 -68.2422175765 -5388.5952548022 -5308.9505338445 -39.3575600169 0.0000000000 154.3801157314 21.6939171741 22.1551483321 3.3251666346 -0.0896064591 0.0248921781 0.1717740196 - 400 -10708.2036103906 -10738.2295882994 30.0259779088 -67.4993928655 -5389.4510311345 -5309.1985887571 -39.5799684078 0.0000000000 161.4253467759 21.6806789605 22.1589742804 3.3300374170 -0.1615300496 0.0532638209 -0.1185426799 - 500 -10708.1853082161 -10736.0245173060 27.8392090900 -69.9737746636 -5387.9379921501 -5308.5551693329 -39.5313558230 0.0000000000 149.6688632411 21.6641276776 22.1655659011 3.3143210751 -0.1579504334 0.0766822604 -0.1154029266 - 600 -10708.1781001285 -10736.4254568396 28.2473567110 -69.9368770273 -5388.3515507737 -5308.6700567475 -39.4038493184 0.0000000000 151.8631421907 21.6516789999 22.1733266592 3.3149997184 -0.0805825343 0.0684349609 0.1419617624 - 700 -10708.1867253590 -10736.6143955088 28.4276701498 -67.1597096579 -5387.8570063253 -5309.0676141640 -39.6897750195 0.0000000000 152.8325414049 21.6489884054 22.1774523945 3.3315351816 0.0259900263 0.0094570835 0.0707953688 - 800 -10708.1733385055 -10736.0277775931 27.8544390876 -68.6354557276 -5388.1933954711 -5308.5094712719 -39.3249108500 0.0000000000 149.7507425941 21.6565725156 22.1751617515 3.3227650180 0.1222442823 -0.0531420670 -0.1677749693 - 900 -10708.1827888042 -10737.2646739167 29.0818851126 -70.2218493216 -5387.9824857335 -5309.6527953488 -39.6293928345 0.0000000000 156.3497250098 21.6716950833 22.1680989334 3.3131455846 0.1650154385 -0.0820901425 0.0072049300 - 1000 -10708.1804322657 -10736.1966428009 28.0162105352 -68.3753745517 -5388.2611029662 -5308.4521913187 -39.4833485160 0.0000000000 150.6204565501 21.6865468141 22.1602434319 3.3246621699 0.1213363701 -0.0688593023 0.1701174943 -Loop time of 149.449 on 1 procs for 1000 steps with 1440 atoms - -Performance: 0.578 ns/day, 41.514 hours/ns, 6.691 timesteps/s -96.7% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 149.06 | 149.06 | 149.06 | 0.0 | 99.74 -Bond | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.068351 | 0.068351 | 0.068351 | 0.0 | 0.05 -Output | 0.25935 | 0.25935 | 0.25935 | 0.0 | 0.17 -Modify | 0.030915 | 0.030915 | 0.030915 | 0.0 | 0.02 -Other | | 0.02702 | | | 0.02 - -Nlocal: 1440 ave 1440 max 1440 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 8180 ave 8180 max 8180 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 140400 ave 140400 max 140400 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 280800 ave 280800 max 280800 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 280800 -Ave neighs/atom = 195 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:02:29 diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.4 b/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.4 deleted file mode 100644 index 86e93369ff..0000000000 --- a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/log.16Mar18.grhBN.g++.4 +++ /dev/null @@ -1,171 +0,0 @@ -LAMMPS (8 Mar 2018) - using 1 OpenMP thread(s) per MPI task -# Initialization -units metal -boundary p p p -atom_style full -processors * * 1 # domain decomposition over x and y - -# System and atom definition -# we use 2 atom types so that inter- and intra-layer -# interactions can be specified separately -read_data gr_hBN_Cstack_2L_noH.data - orthogonal box = (0 0 0) to (44.583 42.9 100) - 2 by 2 by 1 MPI processor grid - reading atoms ... - 1440 atoms - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors -mass 1 10.8110 # boron mass (g/mole) | membrane -mass 2 14.0067 # nitrogen mass (g/mole) | membrane -mass 3 12.0107 # carbon mass (g/mole) | adsorbate -# Separate atom groups -group membrane type 1 2 -720 atoms in group membrane -group adsorbate type 3 -720 atoms in group adsorbate - -######################## Potential defition ######################## -pair_style hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 -#################################################################### -pair_coeff * * rebo CH.airebo NULL NULL C # chemical -Reading potential file CH.airebo with DATE: 2011-10-25 -pair_coeff * * tersoff BNC.tersoff B N NULL # chemical -Reading potential file BNC.tersoff with DATE: 2013-03-21 -pair_coeff * * ilp/graphene/hbn BNCH-old.ILP B N C # long range -pair_coeff 1 1 coul/shield 0.70 -pair_coeff 1 2 coul/shield 0.69498201415576216335 -pair_coeff 2 2 coul/shield 0.69 -#################################################################### -# Neighbor update settings -neighbor 2.0 bin -neigh_modify every 1 -neigh_modify delay 0 -neigh_modify check yes - -# calculate the COM -variable adsxcom equal xcm(adsorbate,x) -variable adsycom equal xcm(adsorbate,y) -variable adszcom equal xcm(adsorbate,z) -variable adsvxcom equal vcm(adsorbate,x) -variable adsvycom equal vcm(adsorbate,y) -variable adsvzcom equal vcm(adsorbate,z) - -#### Simulation settings #### -timestep 0.001 -velocity all create 300.0 12345 -fix thermostat all nve - -compute 0 all pair rebo -compute 1 all pair tersoff -compute 2 all pair ilp/graphene/hbn -compute 3 all pair coul/shield -variable REBO equal c_0 -variable Tersoff equal c_1 -variable EILP equal c_2 -variable Ecoul equal c_3 - -# Calculate the pair potential between the substrate and slider -compute sldsub adsorbate group/group membrane -variable Evdw equal c_sldsub - -############################ - -# Output -thermo 100 -thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom -thermo_modify line one format float %.10f - -#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu -#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes - -###### Run molecular dynamics ###### -run 1000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 18 - ghost atom cutoff = 18 - binsize = 9, bins = 5 5 12 - 7 neighbor lists, perpetual/occasional/extra = 6 1 0 - (1) pair rebo, perpetual, skip from (3) - attributes: full, newton on, ghost - pair build: skip/ghost - stencil: none - bin: none - (2) pair tersoff, perpetual, skip from (6) - attributes: full, newton on - pair build: skip - stencil: none - bin: none - (3) pair ilp/graphene/hbn, perpetual - attributes: full, newton on, ghost - pair build: full/bin/ghost - stencil: full/ghost/bin/3d - bin: standard - (4) pair coul/shield, perpetual, half/full from (2) - attributes: half, newton on - pair build: halffull/newton/skip - stencil: none - bin: none - (5) compute group/group, occasional, copy from (7) - attributes: half, newton on - pair build: copy - stencil: none - bin: none - (6) neighbor class addition, perpetual, copy from (3) - attributes: full, newton on - pair build: copy - stencil: none - bin: none - (7) neighbor class addition, perpetual, half/full from (6) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 14.25 | 14.25 | 14.25 Mbytes -Step TotEng PotEng KinEng v_Evdw v_Tersoff v_REBO v_EILP v_Ecoul Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom - 0 -10708.4531746011 -10764.2547791976 55.8016045965 -66.8250335415 -5401.7347845703 -5322.2780762735 -40.2419183538 0.0000000000 300.0000000000 21.6722857297 22.1650000000 3.3300000000 0.1682661410 -0.0842226772 0.1056563755 - 100 -10708.2491256387 -10738.4532793285 30.2041536898 -68.8603937785 -5389.4304136167 -5309.6361134033 -39.3867523085 0.0000000000 162.3832535368 21.6879886706 22.1574778199 3.3223279482 0.1346509596 -0.0580689194 -0.1274433614 - 200 -10708.1985754490 -10736.7142682477 28.5156927987 -70.0276479251 -5388.8677096501 -5308.3263464524 -39.5202121452 0.0000000000 153.3057678444 21.6968427596 22.1541506320 3.3143666142 0.0334706445 -0.0081639882 -0.0055006321 - 300 -10708.1878214116 -10736.9033486636 28.7155272520 -68.2422175765 -5388.5952548022 -5308.9505338445 -39.3575600169 0.0000000000 154.3801157314 21.6939171741 22.1551483321 3.3251666346 -0.0896064591 0.0248921781 0.1717740196 - 400 -10708.2036103906 -10738.2295882994 30.0259779088 -67.4993928655 -5389.4510311345 -5309.1985887571 -39.5799684078 0.0000000000 161.4253467759 21.6806789605 22.1589742804 3.3300374170 -0.1615300496 0.0532638209 -0.1185426799 - 500 -10708.1853082161 -10736.0245173060 27.8392090900 -69.9737746636 -5387.9379921501 -5308.5551693329 -39.5313558230 0.0000000000 149.6688632411 21.6641276776 22.1655659011 3.3143210751 -0.1579504334 0.0766822604 -0.1154029266 - 600 -10708.1781001285 -10736.4254568396 28.2473567110 -69.9368770273 -5388.3515507736 -5308.6700567475 -39.4038493184 0.0000000000 151.8631421907 21.6516789999 22.1733266592 3.3149997184 -0.0805825343 0.0684349609 0.1419617624 - 700 -10708.1867253590 -10736.6143955089 28.4276701498 -67.1597096579 -5387.8570063253 -5309.0676141640 -39.6897750195 0.0000000000 152.8325414049 21.6489884054 22.1774523945 3.3315351816 0.0259900263 0.0094570835 0.0707953688 - 800 -10708.1733385055 -10736.0277775930 27.8544390876 -68.6354557276 -5388.1933954711 -5308.5094712719 -39.3249108500 0.0000000000 149.7507425941 21.6565725156 22.1751617515 3.3227650180 0.1222442823 -0.0531420670 -0.1677749693 - 900 -10708.1827888042 -10737.2646739167 29.0818851126 -70.2218493216 -5387.9824857335 -5309.6527953488 -39.6293928345 0.0000000000 156.3497250098 21.6716950833 22.1680989334 3.3131455846 0.1650154385 -0.0820901425 0.0072049300 - 1000 -10708.1804322657 -10736.1966428009 28.0162105352 -68.3753745517 -5388.2611029662 -5308.4521913187 -39.4833485160 0.0000000000 150.6204565501 21.6865468141 22.1602434319 3.3246621699 0.1213363701 -0.0688593023 0.1701174943 -Loop time of 39.6206 on 4 procs for 1000 steps with 1440 atoms - -Performance: 2.181 ns/day, 11.006 hours/ns, 25.239 timesteps/s -98.9% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 34.948 | 37.122 | 39.309 | 31.6 | 93.69 -Bond | 0.00046444 | 0.0005914 | 0.00089121 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.20131 | 2.3895 | 4.565 | 124.7 | 6.03 -Output | 0.069107 | 0.069157 | 0.069264 | 0.0 | 0.17 -Modify | 0.010056 | 0.010403 | 0.010688 | 0.3 | 0.03 -Other | | 0.02875 | | | 0.07 - -Nlocal: 360 ave 380 max 340 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Nghost: 4716 ave 4736 max 4696 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 35100 ave 37050 max 33150 min -Histogram: 2 0 0 0 0 0 0 0 0 2 -FullNghs: 70200 ave 74100 max 66300 min -Histogram: 2 0 0 0 0 0 0 0 0 2 - -Total # of neighbors = 280800 -Ave neighs/atom = 195 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:39 diff --git a/examples/USER/misc/ilp_graphene_hbn/gr-hBN/gr_hBN_Cstack_2L_noH.data b/examples/USER/misc/ilp_graphene_hbn/gr_hBN_Cstack_2L_noH.data similarity index 100% rename from examples/USER/misc/ilp_graphene_hbn/gr-hBN/gr_hBN_Cstack_2L_noH.data rename to examples/USER/misc/ilp_graphene_hbn/gr_hBN_Cstack_2L_noH.data diff --git a/examples/USER/misc/ilp_graphene_hbn/hBN_AA_prime_stack_2L_noH.data b/examples/USER/misc/ilp_graphene_hbn/hBN_AA_prime_stack_2L_noH.data new file mode 100644 index 0000000000..b965f74d30 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/hBN_AA_prime_stack_2L_noH.data @@ -0,0 +1,1372 @@ + Generate Bi-layer hBN + + 1360 atoms + + 4 atom types + + 0.000000000000000 43.379999999999995 xlo xhi + 0.000000000000000 42.577272951658138 ylo yhi + 0.000000000000000 100.000000000000000 zlo zhi + + Atoms + + 1 1 1 0.42000 0.000000000000000 1.252272733872298 0.000000000000000 + 2 1 2 -0.42000 0.723000000000000 0.000000000000000 0.000000000000000 + 3 1 1 0.42000 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2 3 0.42000 7.230000000000000 41.325000217785835 3.330000000000000 + 1329 2 4 -0.42000 8.676000000000000 41.325000217785835 3.330000000000000 + 1330 2 3 0.42000 9.399000000000001 40.072727483913539 3.330000000000000 + 1331 2 4 -0.42000 10.845000000000001 40.072727483913539 3.330000000000000 + 1332 2 3 0.42000 11.568000000000000 41.325000217785835 3.330000000000000 + 1333 2 4 -0.42000 13.013999999999999 41.325000217785835 3.330000000000000 + 1334 2 3 0.42000 13.737000000000000 40.072727483913539 3.330000000000000 + 1335 2 4 -0.42000 15.183000000000000 40.072727483913539 3.330000000000000 + 1336 2 3 0.42000 15.905999999999999 41.325000217785835 3.330000000000000 + 1337 2 4 -0.42000 17.352000000000000 41.325000217785835 3.330000000000000 + 1338 2 3 0.42000 18.074999999999999 40.072727483913539 3.330000000000000 + 1339 2 4 -0.42000 19.521000000000001 40.072727483913539 3.330000000000000 + 1340 2 3 0.42000 20.244000000000000 41.325000217785835 3.330000000000000 + 1341 2 4 -0.42000 21.690000000000001 41.325000217785835 3.330000000000000 + 1342 2 3 0.42000 22.413000000000000 40.072727483913539 3.330000000000000 + 1343 2 4 -0.42000 23.859000000000002 40.072727483913539 3.330000000000000 + 1344 2 3 0.42000 24.582000000000001 41.325000217785835 3.330000000000000 + 1345 2 4 -0.42000 26.027999999999999 41.325000217785835 3.330000000000000 + 1346 2 3 0.42000 26.750999999999998 40.072727483913539 3.330000000000000 + 1347 2 4 -0.42000 28.196999999999999 40.072727483913539 3.330000000000000 + 1348 2 3 0.42000 28.919999999999998 41.325000217785835 3.330000000000000 + 1349 2 4 -0.42000 30.366000000000000 41.325000217785835 3.330000000000000 + 1350 2 3 0.42000 31.088999999999999 40.072727483913539 3.330000000000000 + 1351 2 4 -0.42000 32.534999999999997 40.072727483913539 3.330000000000000 + 1352 2 3 0.42000 33.258000000000003 41.325000217785835 3.330000000000000 + 1353 2 4 -0.42000 34.704000000000001 41.325000217785835 3.330000000000000 + 1354 2 3 0.42000 35.427000000000000 40.072727483913539 3.330000000000000 + 1355 2 4 -0.42000 36.872999999999998 40.072727483913539 3.330000000000000 + 1356 2 3 0.42000 37.596000000000004 41.325000217785835 3.330000000000000 + 1357 2 4 -0.42000 39.042000000000002 41.325000217785835 3.330000000000000 + 1358 2 3 0.42000 39.765000000000001 40.072727483913539 3.330000000000000 + 1359 2 4 -0.42000 41.210999999999999 40.072727483913539 3.330000000000000 + 1360 2 3 0.42000 41.934000000000005 41.325000217785835 3.330000000000000 diff --git a/examples/USER/misc/ilp_graphene_hbn/in.bilayer-graphene b/examples/USER/misc/ilp_graphene_hbn/in.bilayer-graphene new file mode 100644 index 0000000000..0ef2787744 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/in.bilayer-graphene @@ -0,0 +1,51 @@ +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use different molecule ids for each layer of hBN +# so that inter- and intra-layer +# interactions can be specified separately + +read_data Bi_gr_AB_stack_2L_noH.data +mass 1 12.0107 # carbon mass (g/mole) | membrane +mass 2 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group layer1 molecule 1 +group layer2 molecule 2 + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo ilp/graphene/hbn 16.0 +#################################################################### +pair_coeff * * rebo CH.rebo C C # chemical +pair_coeff * * ilp/graphene/hbn BNCH.ILP C C # long range +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 + +compute 0 all pair rebo +compute 1 all pair ilp/graphene/hbn +variable REBO equal c_0 # REBO energy +variable ILP equal c_1 # total interlayer energy +variable Evdw equal c_1[1] # attractive energy +variable Erep equal c_1[2] # repulsive energy + +############################ + +# Output +thermo 100 +thermo_style custom step etotal pe ke v_REBO v_ILP v_Erep v_Evdw temp +thermo_modify lost warn + +###### Run molecular dynamics ###### +fix thermostat all nve +run 1000 diff --git a/examples/USER/misc/ilp_graphene_hbn/in.bilayer-hBN b/examples/USER/misc/ilp_graphene_hbn/in.bilayer-hBN new file mode 100644 index 0000000000..1cf982d8dc --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/in.bilayer-hBN @@ -0,0 +1,56 @@ +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use different molecule ids for each layer of hBN +# so that inter- and intra-layer +# interactions can be specified separately +read_data hBN_AA_prime_stack_2L_noH.data +mass 1 10.8110 # boron mass (g/mole) | membrane +mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate +mass 3 10.8110 # boron mass (g/mole) | membrane +mass 4 14.0067 # nitrogen mass (g/mole) | adsorbate +# Separate atom groups +group layer1 molecule 1 +group layer2 molecule 2 + +######################## Potential defition ######################## +pair_style hybrid/overlay tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 1 +#################################################################### +pair_coeff * * tersoff BNC.tersoff B N B N # chemical +pair_coeff * * ilp/graphene/hbn BNCH.ILP B N B N # long range +pair_coeff 1 3 coul/shield 0.70 +pair_coeff 1 4 coul/shield 0.69498201415576216335 +pair_coeff 2 3 coul/shield 0.69498201415576216335 +pair_coeff 2 4 coul/shield 0.69 +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 dist gaussian mom yes rot yes +fix thermostat all nve + +compute 0 all pair tersoff +compute 1 all pair coul/shield ecoul +compute 2 all pair ilp/graphene/hbn +variable Tersoff equal c_0 # Tersoff energy +variable Ecoul equal c_1 # Coulomb energy +variable EILP equal c_2 # total interlayer energy +variable Evdw equal c_2[1] # attractive energy +variable Erep equal c_2[2] # repulsive energy + +############# Output ############### +thermo 100 +thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul temp +thermo_modify lost warn + +###### Run molecular dynamics ###### +run 1000 diff --git a/examples/USER/misc/ilp_graphene_hbn/in.grhBN b/examples/USER/misc/ilp_graphene_hbn/in.grhBN new file mode 100644 index 0000000000..46c42e0d6d --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/in.grhBN @@ -0,0 +1,56 @@ +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use different molecule ids for each layer +# so that inter- and intra-layer +# interactions can be specified separately +read_data gr_hBN_Cstack_2L_noH.data +mass 1 10.8110 # boron mass (g/mole) | membrane +mass 2 14.0067 # nitrogen mass (g/mole) | membrane +mass 3 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group hBN molecule 1 +group gr molecule 2 + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 +#################################################################### +pair_coeff * * rebo CH.rebo NULL NULL C # chemical +pair_coeff * * tersoff BNC.tersoff B N NULL # chemical +pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C # long range +pair_coeff 1 1 coul/shield 0.70 +pair_coeff 1 2 coul/shield 0.69498201415576216335 +pair_coeff 2 2 coul/shield 0.69 +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 dist gaussian mom yes rot yes +fix thermostat all nve + +compute 0 all pair rebo +compute 1 all pair tersoff +compute 2 all pair ilp/graphene/hbn +compute 3 all pair coul/shield +variable REBO equal c_0 +variable Tersoff equal c_1 +variable EILP equal c_2 # total interlayer energy +variable Evdw equal c_2[1] # attractive energy +variable Erep equal c_2[2] # repulsive energy +variable Ecoul equal c_3 + +############# Output ############## +thermo 100 +thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Erep v_Evdw v_Ecoul temp + +###### Run molecular dynamics ###### +run 1000 diff --git a/examples/USER/misc/ilp_graphene_hbn/in.ilp_graphene_hbn b/examples/USER/misc/ilp_graphene_hbn/in.ilp_graphene_hbn index da813b3d10..9b122e194e 100644 --- a/examples/USER/misc/ilp_graphene_hbn/in.ilp_graphene_hbn +++ b/examples/USER/misc/ilp_graphene_hbn/in.ilp_graphene_hbn @@ -32,14 +32,6 @@ neigh_modify every 1 neigh_modify delay 0 neigh_modify check yes -# calculate the COM -variable adsxcom equal xcm(adsorbate,x) -variable adsycom equal xcm(adsorbate,y) -variable adszcom equal xcm(adsorbate,z) -variable adsvxcom equal vcm(adsorbate,x) -variable adsvycom equal vcm(adsorbate,y) -variable adsvzcom equal vcm(adsorbate,z) - #### Simulation settings #### timestep 0.001 #velocity adsorbate create 300.0 12345 @@ -51,19 +43,16 @@ compute 1 all pair coul/shield ecoul compute 2 all pair ilp/graphene/hbn variable Tersoff equal c_0 variable Ecoul equal c_1 -variable EILP equal c_2 - -# Calculate the pair potential between the substrate and slider -compute sldsub adsorbate group/group membrane -variable Evdw equal c_sldsub +variable ILP equal c_2 +variable Evdw equal c_2[1] +variable Erep equal c_2[2] ############################ # Output thermo 100 -thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom f_subf[1] f_subf[2] f_subf[3] -thermo_modify line one format float %.10f -thermo_modify flush yes norm no lost warn #ignore +thermo_style custom step etotal pe ke v_Tersoff v_ILP v_Ecoul v_Erep v_Evdw temp +thermo_modify lost warn #ignore #dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu #dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes diff --git a/examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.1 b/examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.1 deleted file mode 100644 index fc10948f9a..0000000000 --- a/examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.1 +++ /dev/null @@ -1,168 +0,0 @@ -LAMMPS (8 Mar 2018) - using 1 OpenMP thread(s) per MPI task -# Initialization -units metal -boundary p p p -atom_style full -processors * * 1 # domain decomposition over x and y - -# System and atom definition -# we use 2 atom types so that inter- and intra-layer -# interactions can be specified separately -read_data hBN_AB_stack_2L_noH_equi_300K.data - orthogonal box = (0 0 0) to (43.38 42.5773 100) - 1 by 1 by 1 MPI processor grid - reading atoms ... - 1360 atoms - reading velocities ... - 1360 velocities - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors -mass 1 10.8110 # boron mass (g/mole) | membrane -mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate -mass 3 10.8110 # boron mass (g/mole) | membrane -mass 4 14.0067 # nitrogen mass (g/mole) | adsorbate -# Separate atom groups -group membrane type 1 2 -680 atoms in group membrane -group adsorbate type 3 4 -680 atoms in group adsorbate - -######################## Potential defition ######################## -pair_style hybrid/overlay tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 1 -#################################################################### -pair_coeff * * tersoff BNC.tersoff NULL NULL B N # chemical -Reading potential file BNC.tersoff with DATE: 2013-03-21 -pair_coeff * * ilp/graphene/hbn BNCH-old.ILP B N B N # long range -pair_coeff 1 3 coul/shield 0.70 -pair_coeff 1 4 coul/shield 0.69498201415576216335 -pair_coeff 2 3 coul/shield 0.69498201415576216335 -pair_coeff 2 4 coul/shield 0.69 -#################################################################### -# Neighbor update settings -neighbor 2.0 bin -neigh_modify every 1 -neigh_modify delay 0 -neigh_modify check yes - -# calculate the COM -variable adsxcom equal xcm(adsorbate,x) -variable adsycom equal xcm(adsorbate,y) -variable adszcom equal xcm(adsorbate,z) -variable adsvxcom equal vcm(adsorbate,x) -variable adsvycom equal vcm(adsorbate,y) -variable adsvzcom equal vcm(adsorbate,z) - -#### Simulation settings #### -timestep 0.001 -#velocity adsorbate create 300.0 12345 -fix subf membrane setforce 0.0 0.0 0.0 -fix thermostat all nve - -compute 0 all pair tersoff -compute 1 all pair coul/shield ecoul -compute 2 all pair ilp/graphene/hbn -variable Tersoff equal c_0 -variable Ecoul equal c_1 -variable EILP equal c_2 - -# Calculate the pair potential between the substrate and slider -compute sldsub adsorbate group/group membrane -variable Evdw equal c_sldsub - -############################ - -# Output -thermo 100 -thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom f_subf[1] f_subf[2] f_subf[3] -thermo_modify line one format float %.10f -thermo_modify flush yes norm no lost warn #ignore - -#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu -#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes - -###### Run molecular dynamics ###### -run 1000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 18 - ghost atom cutoff = 18 - binsize = 9, bins = 5 5 12 - 6 neighbor lists, perpetual/occasional/extra = 5 1 0 - (1) pair tersoff, perpetual, skip from (5) - attributes: full, newton on - pair build: skip - stencil: none - bin: none - (2) pair ilp/graphene/hbn, perpetual - attributes: full, newton on, ghost - pair build: full/bin/ghost - stencil: full/ghost/bin/3d - bin: standard - (3) pair coul/shield, perpetual, skip from (6) - attributes: half, newton on - pair build: skip - stencil: none - bin: none - (4) compute group/group, occasional, copy from (6) - attributes: half, newton on - pair build: copy - stencil: none - bin: none - (5) neighbor class addition, perpetual, copy from (2) - attributes: full, newton on - pair build: copy - stencil: none - bin: none - (6) neighbor class addition, perpetual, half/full from (5) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 57.85 | 57.85 | 57.85 Mbytes -Step TotEng PotEng KinEng v_Evdw v_Tersoff v_EILP v_Ecoul Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom f_subf[1] f_subf[2] f_subf[3] - 0 -5114.6628078598 -5127.8586355055 13.1958276458 -75.3652234209 -5091.4120857465 -36.0831137829 -0.3634359761 75.1194741238 20.9113202537 20.6582215878 3.2895976612 -0.0495147937 -0.0552233516 -0.0166592619 -0.1742790202 -0.0884665936 -0.8010816801 - 100 -5114.6620580583 -5127.6958349342 13.0337768758 -75.2249487778 -5091.2407919311 -36.0927601416 -0.3622828614 74.1969727889 20.9076129631 20.6534162972 3.2908118318 -0.0234802196 -0.0397832410 0.0332404745 -0.2430042439 -0.1598109185 -0.5351246275 - 200 -5114.6630637865 -5127.5945140906 12.9314503041 -74.6445167393 -5091.1507571912 -36.0866688941 -0.3570880053 73.6144615235 20.9067696105 20.6505240051 3.2976575241 0.0078967872 -0.0170385302 0.0850447973 -0.2934041648 -0.2405295165 0.2309200807 - 300 -5114.6693830121 -5128.3286231421 13.6592401300 -74.2223518942 -5091.8645555419 -36.1107860098 -0.3532815904 77.7575278367 20.9090146500 20.6502445717 3.3024525026 0.0352437329 0.0112279015 -0.0021399216 -0.2166516175 -0.2410661267 0.9007458614 - 400 -5114.6614035404 -5127.6423784754 12.9809749350 -74.6548295432 -5091.2348011465 -36.0496340516 -0.3579432773 73.8963888364 20.9136276183 20.6526810045 3.2977225951 0.0556629502 0.0358324354 -0.0738287296 -0.1431221016 -0.1626739623 0.0673046122 - 500 -5114.6599876234 -5127.4097813122 12.7497936887 -75.2268687829 -5090.9284608504 -36.1195707042 -0.3617497575 72.5803506074 20.9197050770 20.6571510311 3.2909058903 0.0631939085 0.0530269602 -0.0516940297 -0.0112976844 -0.1217009147 -0.4713422319 - 600 -5114.6672773464 -5128.0912983829 13.4240210364 -75.3848112535 -5091.6338883189 -36.0938401510 -0.3635699131 76.4185034811 20.9258252862 20.6628322031 3.2892805234 0.0573396226 0.0579085440 0.0291853982 0.1059950758 0.0102266125 -0.7683214794 - 700 -5114.6609647250 -5127.7466720637 13.0857073388 -74.7981789470 -5091.2811095008 -36.1066385732 -0.3589239897 74.4925957063 20.9307092134 20.6683554324 3.2957959411 0.0396744013 0.0503347378 0.0818267711 0.1737903706 0.1258761156 0.1307185989 - 800 -5114.6622627667 -5128.0130406264 13.3507778597 -74.2952448854 -5091.5693975625 -36.0897180314 -0.3539250325 76.0015543464 20.9334441079 20.6725125240 3.3019570181 0.0142277646 0.0313116646 0.0291673132 0.2457478793 0.1912082770 0.7239823553 - 900 -5114.6675469561 -5128.1496933801 13.4821464240 -74.3644898573 -5091.6703861750 -36.1246785145 -0.3546286905 76.7493920516 20.9334403558 20.6744181494 3.3005582394 -0.0141399355 0.0063543986 -0.0561206619 0.2370151923 0.2115707560 0.7822017606 - 1000 -5114.6683146144 -5128.3364609113 13.6681462969 -75.1091579020 -5091.9370210069 -36.0375964349 -0.3618434694 77.8082276935 20.9306643096 20.6737238853 3.2922181699 -0.0411219854 -0.0200694204 -0.0788193565 0.2225175431 0.2377413412 -0.5875288557 -Loop time of 202.063 on 1 procs for 1000 steps with 1360 atoms - -Performance: 0.428 ns/day, 56.129 hours/ns, 4.949 timesteps/s -91.0% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 201.4 | 201.4 | 201.4 | 0.0 | 99.67 -Bond | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.086005 | 0.086005 | 0.086005 | 0.0 | 0.04 -Output | 0.50438 | 0.50438 | 0.50438 | 0.0 | 0.25 -Modify | 0.038846 | 0.038846 | 0.038846 | 0.0 | 0.02 -Other | | 0.03093 | | | 0.02 - -Nlocal: 1360 ave 1360 max 1360 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 7840 ave 7840 max 7840 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 249628 ave 249628 max 249628 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 253390 ave 253390 max 253390 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 253390 -Ave neighs/atom = 186.316 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:03:22 diff --git a/examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.4 b/examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.4 deleted file mode 100644 index 5cd3518918..0000000000 --- a/examples/USER/misc/ilp_graphene_hbn/log.16Mar18.ilp_gr_hBN.g++.4 +++ /dev/null @@ -1,168 +0,0 @@ -LAMMPS (8 Mar 2018) - using 1 OpenMP thread(s) per MPI task -# Initialization -units metal -boundary p p p -atom_style full -processors * * 1 # domain decomposition over x and y - -# System and atom definition -# we use 2 atom types so that inter- and intra-layer -# interactions can be specified separately -read_data hBN_AB_stack_2L_noH_equi_300K.data - orthogonal box = (0 0 0) to (43.38 42.5773 100) - 2 by 2 by 1 MPI processor grid - reading atoms ... - 1360 atoms - reading velocities ... - 1360 velocities - 0 = max # of 1-2 neighbors - 0 = max # of 1-3 neighbors - 0 = max # of 1-4 neighbors - 1 = max # of special neighbors -mass 1 10.8110 # boron mass (g/mole) | membrane -mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate -mass 3 10.8110 # boron mass (g/mole) | membrane -mass 4 14.0067 # nitrogen mass (g/mole) | adsorbate -# Separate atom groups -group membrane type 1 2 -680 atoms in group membrane -group adsorbate type 3 4 -680 atoms in group adsorbate - -######################## Potential defition ######################## -pair_style hybrid/overlay tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 1 -#################################################################### -pair_coeff * * tersoff BNC.tersoff NULL NULL B N # chemical -Reading potential file BNC.tersoff with DATE: 2013-03-21 -pair_coeff * * ilp/graphene/hbn BNCH-old.ILP B N B N # long range -pair_coeff 1 3 coul/shield 0.70 -pair_coeff 1 4 coul/shield 0.69498201415576216335 -pair_coeff 2 3 coul/shield 0.69498201415576216335 -pair_coeff 2 4 coul/shield 0.69 -#################################################################### -# Neighbor update settings -neighbor 2.0 bin -neigh_modify every 1 -neigh_modify delay 0 -neigh_modify check yes - -# calculate the COM -variable adsxcom equal xcm(adsorbate,x) -variable adsycom equal xcm(adsorbate,y) -variable adszcom equal xcm(adsorbate,z) -variable adsvxcom equal vcm(adsorbate,x) -variable adsvycom equal vcm(adsorbate,y) -variable adsvzcom equal vcm(adsorbate,z) - -#### Simulation settings #### -timestep 0.001 -#velocity adsorbate create 300.0 12345 -fix subf membrane setforce 0.0 0.0 0.0 -fix thermostat all nve - -compute 0 all pair tersoff -compute 1 all pair coul/shield ecoul -compute 2 all pair ilp/graphene/hbn -variable Tersoff equal c_0 -variable Ecoul equal c_1 -variable EILP equal c_2 - -# Calculate the pair potential between the substrate and slider -compute sldsub adsorbate group/group membrane -variable Evdw equal c_sldsub - -############################ - -# Output -thermo 100 -thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_EILP v_Ecoul temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom f_subf[1] f_subf[2] f_subf[3] -thermo_modify line one format float %.10f -thermo_modify flush yes norm no lost warn #ignore - -#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu -#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes - -###### Run molecular dynamics ###### -run 1000 -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 18 - ghost atom cutoff = 18 - binsize = 9, bins = 5 5 12 - 6 neighbor lists, perpetual/occasional/extra = 5 1 0 - (1) pair tersoff, perpetual, skip from (5) - attributes: full, newton on - pair build: skip - stencil: none - bin: none - (2) pair ilp/graphene/hbn, perpetual - attributes: full, newton on, ghost - pair build: full/bin/ghost - stencil: full/ghost/bin/3d - bin: standard - (3) pair coul/shield, perpetual, skip from (6) - attributes: half, newton on - pair build: skip - stencil: none - bin: none - (4) compute group/group, occasional, copy from (6) - attributes: half, newton on - pair build: copy - stencil: none - bin: none - (5) neighbor class addition, perpetual, copy from (2) - attributes: full, newton on - pair build: copy - stencil: none - bin: none - (6) neighbor class addition, perpetual, half/full from (5) - attributes: half, newton on - pair build: halffull/newton - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 30.63 | 30.63 | 30.64 Mbytes -Step TotEng PotEng KinEng v_Evdw v_Tersoff v_EILP v_Ecoul Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom f_subf[1] f_subf[2] f_subf[3] - 0 -5114.6628078598 -5127.8586355055 13.1958276458 -75.3652234209 -5091.4120857465 -36.0831137829 -0.3634359761 75.1194741238 20.9113202537 20.6582215878 3.2895976612 -0.0495147937 -0.0552233516 -0.0166592619 -0.1742790202 -0.0884665936 -0.8010816801 - 100 -5114.6620580583 -5127.6958349342 13.0337768758 -75.2249487778 -5091.2407919311 -36.0927601416 -0.3622828614 74.1969727889 20.9076129631 20.6534162972 3.2908118318 -0.0234802196 -0.0397832410 0.0332404745 -0.2430042439 -0.1598109185 -0.5351246275 - 200 -5114.6630637865 -5127.5945140906 12.9314503041 -74.6445167393 -5091.1507571912 -36.0866688941 -0.3570880053 73.6144615235 20.9067696105 20.6505240051 3.2976575241 0.0078967872 -0.0170385302 0.0850447973 -0.2934041648 -0.2405295165 0.2309200807 - 300 -5114.6693830121 -5128.3286231421 13.6592401300 -74.2223518942 -5091.8645555419 -36.1107860098 -0.3532815904 77.7575278367 20.9090146500 20.6502445717 3.3024525026 0.0352437329 0.0112279015 -0.0021399216 -0.2166516175 -0.2410661267 0.9007458614 - 400 -5114.6614035404 -5127.6423784754 12.9809749350 -74.6548295432 -5091.2348011465 -36.0496340516 -0.3579432773 73.8963888364 20.9136276183 20.6526810045 3.2977225951 0.0556629502 0.0358324354 -0.0738287296 -0.1431221016 -0.1626739623 0.0673046122 - 500 -5114.6599876234 -5127.4097813122 12.7497936887 -75.2268687829 -5090.9284608504 -36.1195707042 -0.3617497575 72.5803506074 20.9197050770 20.6571510311 3.2909058903 0.0631939085 0.0530269602 -0.0516940297 -0.0112976844 -0.1217009147 -0.4713422319 - 600 -5114.6672773464 -5128.0912983829 13.4240210364 -75.3848112535 -5091.6338883189 -36.0938401510 -0.3635699131 76.4185034811 20.9258252862 20.6628322031 3.2892805234 0.0573396226 0.0579085440 0.0291853982 0.1059950758 0.0102266125 -0.7683214794 - 700 -5114.6609647250 -5127.7466720637 13.0857073388 -74.7981789470 -5091.2811095008 -36.1066385732 -0.3589239897 74.4925957063 20.9307092134 20.6683554324 3.2957959411 0.0396744013 0.0503347378 0.0818267711 0.1737903706 0.1258761156 0.1307185989 - 800 -5114.6622627667 -5128.0130406264 13.3507778597 -74.2952448854 -5091.5693975625 -36.0897180314 -0.3539250325 76.0015543464 20.9334441079 20.6725125240 3.3019570181 0.0142277646 0.0313116646 0.0291673132 0.2457478793 0.1912082770 0.7239823553 - 900 -5114.6675469561 -5128.1496933801 13.4821464240 -74.3644898573 -5091.6703861750 -36.1246785145 -0.3546286905 76.7493920516 20.9334403558 20.6744181494 3.3005582394 -0.0141399355 0.0063543986 -0.0561206619 0.2370151923 0.2115707560 0.7822017606 - 1000 -5114.6683146144 -5128.3364609113 13.6681462969 -75.1091579020 -5091.9370210069 -36.0375964349 -0.3618434694 77.8082276935 20.9306643096 20.6737238853 3.2922181699 -0.0411219854 -0.0200694204 -0.0788193565 0.2225175431 0.2377413412 -0.5875288557 -Loop time of 53.3155 on 4 procs for 1000 steps with 1360 atoms - -Performance: 1.621 ns/day, 14.810 hours/ns, 18.756 timesteps/s -97.6% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 49.475 | 50.978 | 52.988 | 18.0 | 95.62 -Bond | 0.00045061 | 0.00066602 | 0.00086665 | 0.0 | 0.00 -Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.16491 | 2.1759 | 3.679 | 87.0 | 4.08 -Output | 0.11871 | 0.11882 | 0.11911 | 0.0 | 0.22 -Modify | 0.012956 | 0.013504 | 0.01387 | 0.3 | 0.03 -Other | | 0.02828 | | | 0.05 - -Nlocal: 340 ave 346 max 336 min -Histogram: 1 0 1 0 1 0 0 0 0 1 -Nghost: 4537.5 ave 4540 max 4534 min -Histogram: 1 0 0 0 0 0 2 0 0 1 -Neighs: 62407 ave 62413 max 62402 min -Histogram: 1 0 0 1 1 0 0 0 0 1 -FullNghs: 63347.5 ave 65585 max 61866 min -Histogram: 1 1 0 1 0 0 0 0 0 1 - -Total # of neighbors = 253926 -Ave neighs/atom = 186.71 -Ave special neighs/atom = 0 -Neighbor list builds = 0 -Dangerous builds = 0 -Total wall time: 0:00:53 diff --git a/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-graphene.g++.1 b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-graphene.g++.1 new file mode 100644 index 0000000000..df3a7b70ab --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-graphene.g++.1 @@ -0,0 +1,127 @@ +LAMMPS (31 Jul 2019) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use different molecule ids for each layer of hBN +# so that inter- and intra-layer +# interactions can be specified separately + +read_data Bi_gr_AB_stack_2L_noH.data + orthogonal box = (0 0 0) to (42.6 41.8117 100) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1360 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000290871 secs + read_data CPU = 0.00159073 secs +mass 1 12.0107 # carbon mass (g/mole) | membrane +mass 2 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group layer1 molecule 1 +680 atoms in group layer1 +group layer2 molecule 2 +680 atoms in group layer2 + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo ilp/graphene/hbn 16.0 +#################################################################### +pair_coeff * * rebo CH.rebo C C # chemical +Reading potential file CH.rebo with DATE: 2018-7-3 +pair_coeff * * ilp/graphene/hbn BNCH.ILP C C # long range +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 + +compute 0 all pair rebo +compute 1 all pair ilp/graphene/hbn +variable REBO equal c_0 # REBO energy +variable ILP equal c_1 # total interlayer energy +variable Evdw equal c_1[1] # attractive energy +variable Erep equal c_1[2] # repulsive energy + +############################ + +# Output +thermo 100 +thermo_style custom step etotal pe ke v_REBO v_ILP v_Erep v_Evdw temp +thermo_modify lost warn + +###### Run molecular dynamics ###### +fix thermostat all nve +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair rebo, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (2) pair ilp/graphene/hbn, perpetual, copy from (1) + attributes: full, newton on, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 17.21 | 17.21 | 17.21 Mbytes +Step TotEng PotEng KinEng v_REBO v_ILP v_Erep v_Evdw Temp + 0 -10037.285 -10089.985 52.699361 -10057.189 -32.795185 43.640104 -76.435288 300 + 100 -10037.034 -10064.765 27.73131 -10032.181 -32.58421 34.730868 -67.315078 157.86516 + 200 -10036.963 -10061.144 24.18111 -10028.856 -32.288132 28.179936 -60.468068 137.65505 + 300 -10037.003 -10063.5 26.496726 -10030.823 -32.677105 34.923849 -67.600954 150.83708 + 400 -10037.032 -10064.389 27.356526 -10031.853 -32.535415 44.242347 -76.777762 155.73164 + 500 -10037.023 -10064.114 27.090279 -10031.431 -32.682418 37.229232 -69.91165 154.21598 + 600 -10037.003 -10063.657 26.653718 -10031.327 -32.329664 28.509073 -60.838737 151.73078 + 700 -10037.004 -10063.35 26.345697 -10030.801 -32.549231 32.564686 -65.113917 149.97732 + 800 -10037.025 -10064.219 27.194765 -10031.766 -32.453653 43.381557 -75.83521 154.81078 + 900 -10037.028 -10064.668 27.639127 -10032.167 -32.500121 39.99345 -72.493571 157.34039 + 1000 -10037.003 -10063.662 26.658825 -10031.337 -32.325053 29.573578 -61.898631 151.75986 +Loop time of 149.887 on 1 procs for 1000 steps with 1360 atoms + +Performance: 0.576 ns/day, 41.635 hours/ns, 6.672 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 149.75 | 149.75 | 149.75 | 0.0 | 99.91 +Bond | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.086328 | 0.086328 | 0.086328 | 0.0 | 0.06 +Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.00 +Modify | 0.028636 | 0.028636 | 0.028636 | 0.0 | 0.02 +Other | | 0.01708 | | | 0.01 + +Nlocal: 1360 ave 1360 max 1360 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7964 ave 7964 max 7964 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.037e+06 ave 1.037e+06 max 1.037e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1037000 +Ave neighs/atom = 762.5 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:02:30 diff --git a/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-graphene.g++.4 b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-graphene.g++.4 new file mode 100644 index 0000000000..9ecc05ce6d --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-graphene.g++.4 @@ -0,0 +1,127 @@ +LAMMPS (31 Jul 2019) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use different molecule ids for each layer of hBN +# so that inter- and intra-layer +# interactions can be specified separately + +read_data Bi_gr_AB_stack_2L_noH.data + orthogonal box = (0 0 0) to (42.6 41.8117 100) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 1360 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000157118 secs + read_data CPU = 0.00145698 secs +mass 1 12.0107 # carbon mass (g/mole) | membrane +mass 2 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group layer1 molecule 1 +680 atoms in group layer1 +group layer2 molecule 2 +680 atoms in group layer2 + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo ilp/graphene/hbn 16.0 +#################################################################### +pair_coeff * * rebo CH.rebo C C # chemical +Reading potential file CH.rebo with DATE: 2018-7-3 +pair_coeff * * ilp/graphene/hbn BNCH.ILP C C # long range +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 + +compute 0 all pair rebo +compute 1 all pair ilp/graphene/hbn +variable REBO equal c_0 # REBO energy +variable ILP equal c_1 # total interlayer energy +variable Evdw equal c_1[1] # attractive energy +variable Erep equal c_1[2] # repulsive energy + +############################ + +# Output +thermo 100 +thermo_style custom step etotal pe ke v_REBO v_ILP v_Erep v_Evdw temp +thermo_modify lost warn + +###### Run molecular dynamics ###### +fix thermostat all nve +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair rebo, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (2) pair ilp/graphene/hbn, perpetual, copy from (1) + attributes: full, newton on, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 9.879 | 9.879 | 9.879 Mbytes +Step TotEng PotEng KinEng v_REBO v_ILP v_Erep v_Evdw Temp + 0 -10037.285 -10089.985 52.699361 -10057.189 -32.795185 43.640104 -76.435288 300 + 100 -10037.034 -10064.765 27.73131 -10032.181 -32.58421 34.730868 -67.315078 157.86516 + 200 -10036.963 -10061.144 24.18111 -10028.856 -32.288132 28.179936 -60.468068 137.65505 + 300 -10037.003 -10063.5 26.496726 -10030.823 -32.677105 34.923849 -67.600954 150.83708 + 400 -10037.032 -10064.389 27.356526 -10031.853 -32.535415 44.242347 -76.777762 155.73164 + 500 -10037.023 -10064.114 27.090279 -10031.431 -32.682418 37.229232 -69.91165 154.21598 + 600 -10037.003 -10063.657 26.653718 -10031.327 -32.329664 28.509073 -60.838737 151.73078 + 700 -10037.004 -10063.35 26.345697 -10030.801 -32.549231 32.564686 -65.113917 149.97732 + 800 -10037.025 -10064.219 27.194765 -10031.766 -32.453653 43.381557 -75.83521 154.81078 + 900 -10037.028 -10064.668 27.639127 -10032.167 -32.500121 39.99345 -72.493571 157.34039 + 1000 -10037.003 -10063.662 26.658825 -10031.337 -32.325053 29.573578 -61.898631 151.75986 +Loop time of 44.6551 on 4 procs for 1000 steps with 1360 atoms + +Performance: 1.935 ns/day, 12.404 hours/ns, 22.394 timesteps/s +93.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 40.304 | 41.221 | 41.998 | 9.5 | 92.31 +Bond | 0.00027633 | 0.00029379 | 0.00031424 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 2.5678 | 3.3334 | 4.2403 | 32.9 | 7.46 +Output | 0.0051446 | 0.0054518 | 0.0059683 | 0.4 | 0.01 +Modify | 0.0088317 | 0.009002 | 0.0090654 | 0.1 | 0.02 +Other | | 0.08586 | | | 0.19 + +Nlocal: 340 ave 340 max 340 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 4628 ave 4628 max 4628 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 259250 ave 259250 max 259250 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1037000 +Ave neighs/atom = 762.5 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:44 diff --git a/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-hBN.g++.1 b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-hBN.g++.1 new file mode 100644 index 0000000000..c5c6e94f15 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-hBN.g++.1 @@ -0,0 +1,142 @@ +LAMMPS (31 Jul 2019) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use different molecule ids for each layer of hBN +# so that inter- and intra-layer +# interactions can be specified separately +read_data hBN_AA_prime_stack_2L_noH.data + orthogonal box = (0 0 0) to (43.38 42.5773 100) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1360 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000375509 secs + read_data CPU = 0.00181293 secs +mass 1 10.8110 # boron mass (g/mole) | membrane +mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate +mass 3 10.8110 # boron mass (g/mole) | membrane +mass 4 14.0067 # nitrogen mass (g/mole) | adsorbate +# Separate atom groups +group layer1 molecule 1 +680 atoms in group layer1 +group layer2 molecule 2 +680 atoms in group layer2 + +######################## Potential defition ######################## +pair_style hybrid/overlay tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 1 +#################################################################### +pair_coeff * * tersoff BNC.tersoff B N B N # chemical +Reading potential file BNC.tersoff with DATE: 2013-03-21 +pair_coeff * * ilp/graphene/hbn BNCH.ILP B N B N # long range +pair_coeff 1 3 coul/shield 0.70 +pair_coeff 1 4 coul/shield 0.69498201415576216335 +pair_coeff 2 3 coul/shield 0.69498201415576216335 +pair_coeff 2 4 coul/shield 0.69 +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 dist gaussian mom yes rot yes +fix thermostat all nve + +compute 0 all pair tersoff +compute 1 all pair coul/shield ecoul +compute 2 all pair ilp/graphene/hbn +variable Tersoff equal c_0 # Tersoff energy +variable Ecoul equal c_1 # Coulomb energy +variable EILP equal c_2 # total interlayer energy +variable Evdw equal c_2[1] # attractive energy +variable Erep equal c_2[2] # repulsive energy + +############# Output ############### +thermo 100 +thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul temp +thermo_modify lost warn + +###### Run molecular dynamics ###### +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair tersoff, perpetual + attributes: full, newton on + pair build: full/bin + stencil: full/bin/3d + bin: standard + (2) pair ilp/graphene/hbn, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (3) pair coul/shield, perpetual, skip from (4) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (4) neighbor class addition, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 35.9 | 35.9 | 35.9 Mbytes +Step TotEng PotEng KinEng v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul Temp + 0 -10193.138 -10245.837 52.699361 -77.557069 -10208.73 -36.776483 40.780586 -77.557069 -0.33075117 300 + 100 -10192.814 -10215.193 22.37957 -80.997619 -10177.878 -36.967736 44.029884 -80.997619 -0.34809915 127.39947 + 200 -10192.922 -10221.807 28.884855 -86.370319 -10184.251 -37.168986 49.201334 -86.370319 -0.38644764 164.43191 + 300 -10192.878 -10219.029 26.151464 -83.063924 -10182.349 -36.30412 46.759804 -83.063924 -0.37660157 148.87162 + 400 -10192.892 -10218.834 25.942229 -78.394242 -10181.398 -37.110968 41.283274 -78.394242 -0.32494569 147.68051 + 500 -10192.909 -10221.331 28.422213 -81.768531 -10184.03 -36.946226 44.822304 -81.768531 -0.35489965 161.79824 + 600 -10192.886 -10219.371 26.48495 -86.278335 -10182.669 -36.29515 49.983185 -86.278335 -0.40636253 150.77004 + 700 -10192.902 -10220.95 28.048108 -82.28873 -10183.208 -37.39374 44.89499 -82.28873 -0.34777958 159.66859 + 800 -10192.88 -10218.51 25.630186 -78.011019 -10181.427 -36.754209 41.256811 -78.011019 -0.32904942 145.90415 + 900 -10192.894 -10220.56 27.665437 -82.474379 -10183.801 -36.381157 46.093222 -82.474379 -0.37703328 157.49017 + 1000 -10192.897 -10219.01 26.11313 -87.125683 -10181.252 -37.361898 49.763785 -87.125683 -0.39607952 148.65339 +Loop time of 211.527 on 1 procs for 1000 steps with 1360 atoms + +Performance: 0.408 ns/day, 58.757 hours/ns, 4.728 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 211.4 | 211.4 | 211.4 | 0.0 | 99.94 +Bond | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.082034 | 0.082034 | 0.082034 | 0.0 | 0.04 +Output | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.00 +Modify | 0.027928 | 0.027928 | 0.027928 | 0.0 | 0.01 +Other | | 0.0159 | | | 0.01 + +Nlocal: 1360 ave 1360 max 1360 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7836 ave 7836 max 7836 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 249560 ave 249560 max 249560 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.00504e+06 ave 1.00504e+06 max 1.00504e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1005040 +Ave neighs/atom = 739 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:03:31 diff --git a/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-hBN.g++.4 b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-hBN.g++.4 new file mode 100644 index 0000000000..7a0b7a269b --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.bilayer-hBN.g++.4 @@ -0,0 +1,142 @@ +LAMMPS (31 Jul 2019) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use different molecule ids for each layer of hBN +# so that inter- and intra-layer +# interactions can be specified separately +read_data hBN_AA_prime_stack_2L_noH.data + orthogonal box = (0 0 0) to (43.38 42.5773 100) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 1360 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000224352 secs + read_data CPU = 0.00160909 secs +mass 1 10.8110 # boron mass (g/mole) | membrane +mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate +mass 3 10.8110 # boron mass (g/mole) | membrane +mass 4 14.0067 # nitrogen mass (g/mole) | adsorbate +# Separate atom groups +group layer1 molecule 1 +680 atoms in group layer1 +group layer2 molecule 2 +680 atoms in group layer2 + +######################## Potential defition ######################## +pair_style hybrid/overlay tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 1 +#################################################################### +pair_coeff * * tersoff BNC.tersoff B N B N # chemical +Reading potential file BNC.tersoff with DATE: 2013-03-21 +pair_coeff * * ilp/graphene/hbn BNCH.ILP B N B N # long range +pair_coeff 1 3 coul/shield 0.70 +pair_coeff 1 4 coul/shield 0.69498201415576216335 +pair_coeff 2 3 coul/shield 0.69498201415576216335 +pair_coeff 2 4 coul/shield 0.69 +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 dist gaussian mom yes rot yes +fix thermostat all nve + +compute 0 all pair tersoff +compute 1 all pair coul/shield ecoul +compute 2 all pair ilp/graphene/hbn +variable Tersoff equal c_0 # Tersoff energy +variable Ecoul equal c_1 # Coulomb energy +variable EILP equal c_2 # total interlayer energy +variable Evdw equal c_2[1] # attractive energy +variable Erep equal c_2[2] # repulsive energy + +############# Output ############### +thermo 100 +thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul temp +thermo_modify lost warn + +###### Run molecular dynamics ###### +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair tersoff, perpetual + attributes: full, newton on + pair build: full/bin + stencil: full/bin/3d + bin: standard + (2) pair ilp/graphene/hbn, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (3) pair coul/shield, perpetual, skip from (4) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (4) neighbor class addition, perpetual, half/full from (1) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 18.99 | 18.99 | 18.99 Mbytes +Step TotEng PotEng KinEng v_Evdw v_Tersoff v_EILP v_Erep v_Evdw v_Ecoul Temp + 0 -10193.138 -10245.837 52.699361 -77.557069 -10208.73 -36.776483 40.780586 -77.557069 -0.33075117 300 + 100 -10192.814 -10215.193 22.37957 -80.997619 -10177.878 -36.967736 44.029884 -80.997619 -0.34809915 127.39947 + 200 -10192.922 -10221.807 28.884855 -86.370319 -10184.251 -37.168986 49.201334 -86.370319 -0.38644764 164.43191 + 300 -10192.878 -10219.029 26.151464 -83.063924 -10182.349 -36.30412 46.759804 -83.063924 -0.37660157 148.87162 + 400 -10192.892 -10218.834 25.942229 -78.394242 -10181.398 -37.110968 41.283274 -78.394242 -0.32494569 147.68051 + 500 -10192.909 -10221.331 28.422213 -81.768531 -10184.03 -36.946226 44.822304 -81.768531 -0.35489965 161.79824 + 600 -10192.886 -10219.371 26.48495 -86.278335 -10182.669 -36.29515 49.983185 -86.278335 -0.40636253 150.77004 + 700 -10192.902 -10220.95 28.048108 -82.28873 -10183.208 -37.39374 44.89499 -82.28873 -0.34777958 159.66859 + 800 -10192.88 -10218.51 25.630186 -78.011019 -10181.427 -36.754209 41.256811 -78.011019 -0.32904942 145.90415 + 900 -10192.894 -10220.56 27.665437 -82.474379 -10183.801 -36.381157 46.093222 -82.474379 -0.37703328 157.49017 + 1000 -10192.897 -10219.01 26.11313 -87.125683 -10181.252 -37.361898 49.763785 -87.125683 -0.39607952 148.65339 +Loop time of 68.3631 on 4 procs for 1000 steps with 1360 atoms + +Performance: 1.264 ns/day, 18.990 hours/ns, 14.628 timesteps/s +98.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 64.58 | 66.38 | 67.402 | 13.2 | 97.10 +Bond | 0.0001719 | 0.00021869 | 0.00024033 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.93767 | 1.9601 | 3.76 | 77.0 | 2.87 +Output | 0.00033593 | 0.00061601 | 0.0014501 | 0.0 | 0.00 +Modify | 0.0085733 | 0.0089303 | 0.0093236 | 0.4 | 0.01 +Other | | 0.01285 | | | 0.02 + +Nlocal: 340 ave 340 max 340 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 4536 ave 4536 max 4536 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 62390 ave 62390 max 62390 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 251260 ave 251260 max 251260 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1005040 +Ave neighs/atom = 739 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:01:08 diff --git a/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.grhBN.g++.1 b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.grhBN.g++.1 new file mode 100644 index 0000000000..f9f1dedff6 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.grhBN.g++.1 @@ -0,0 +1,153 @@ +LAMMPS (31 Jul 2019) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use different molecule ids for each layer +# so that inter- and intra-layer +# interactions can be specified separately +read_data gr_hBN_Cstack_2L_noH.data + orthogonal box = (0 0 0) to (44.583 42.9 100) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1440 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000282049 secs + read_data CPU = 0.00159025 secs +mass 1 10.8110 # boron mass (g/mole) | membrane +mass 2 14.0067 # nitrogen mass (g/mole) | membrane +mass 3 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group hBN molecule 1 +720 atoms in group hBN +group gr molecule 2 +720 atoms in group gr + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 +#################################################################### +pair_coeff * * rebo CH.rebo NULL NULL C # chemical +Reading potential file CH.rebo with DATE: 2018-7-3 +pair_coeff * * tersoff BNC.tersoff B N NULL # chemical +Reading potential file BNC.tersoff with DATE: 2013-03-21 +pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C # long range +pair_coeff 1 1 coul/shield 0.70 +pair_coeff 1 2 coul/shield 0.69498201415576216335 +pair_coeff 2 2 coul/shield 0.69 +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 dist gaussian mom yes rot yes +fix thermostat all nve + +compute 0 all pair rebo +compute 1 all pair tersoff +compute 2 all pair ilp/graphene/hbn +compute 3 all pair coul/shield +variable REBO equal c_0 +variable Tersoff equal c_1 +variable EILP equal c_2 # total interlayer energy +variable Evdw equal c_2[1] # attractive energy +variable Erep equal c_2[2] # repulsive energy +variable Ecoul equal c_3 + +############# Output ############## +thermo 100 +thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Erep v_Evdw v_Ecoul temp + +###### Run molecular dynamics ###### +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair rebo, perpetual, skip from (3) + attributes: full, newton on, ghost + pair build: skip/ghost + stencil: none + bin: none + (2) pair tersoff, perpetual, skip from (5) + attributes: full, newton on + pair build: skip + stencil: none + bin: none + (3) pair ilp/graphene/hbn, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (4) pair coul/shield, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton/skip + stencil: none + bin: none + (5) neighbor class addition, perpetual, copy from (3) + attributes: full, newton on + pair build: copy + stencil: none + bin: none + (6) neighbor class addition, perpetual, half/full from (5) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 22.52 | 22.52 | 22.52 Mbytes +Step TotEng PotEng KinEng v_Evdw v_Tersoff v_REBO v_EILP v_Erep v_Evdw v_Ecoul Temp + 0 -10707.284 -10763.085 55.801605 -75.247726 -5401.7348 -5322.2781 -39.072409 36.175318 -75.247726 0 300 + 100 -10707.074 -10737.127 30.05353 -73.217322 -5389.9568 -5309.2004 -37.970102 35.24722 -73.217322 0 161.57347 + 200 -10707.016 -10734.932 27.91576 -71.603097 -5389.1294 -5307.7455 -38.056875 33.546222 -71.603097 0 150.08042 + 300 -10707.013 -10734.987 27.973705 -75.082134 -5388.9196 -5308.1165 -37.950947 37.131186 -75.082134 0 150.39194 + 400 -10707.012 -10735.498 28.486171 -76.339871 -5389.1657 -5308.153 -38.179442 38.160429 -76.339871 0 153.14706 + 500 -10707.007 -10734.681 27.674101 -73.312354 -5388.7261 -5307.7384 -38.216944 35.09541 -73.312354 0 148.78121 + 600 -10707.018 -10735.833 28.815132 -71.927763 -5389.0798 -5308.596 -38.157333 33.77043 -71.927763 0 154.91561 + 700 -10707.02 -10735.656 28.635377 -74.679371 -5389.2971 -5308.1866 -38.172002 36.507368 -74.679371 0 153.94921 + 800 -10707.004 -10734.352 27.347425 -76.371288 -5388.5923 -5307.7206 -38.038736 38.332552 -76.371288 0 147.02494 + 900 -10707.014 -10735.832 28.817405 -73.699332 -5388.9674 -5308.7964 -38.068078 35.631254 -73.699332 0 154.92783 + 1000 -10706.995 -10733.562 26.56615 -71.439868 -5388.0186 -5307.4414 -38.101452 33.338415 -71.439868 0 142.82466 +Loop time of 152.66 on 1 procs for 1000 steps with 1440 atoms + +Performance: 0.566 ns/day, 42.406 hours/ns, 6.550 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 152.52 | 152.52 | 152.52 | 0.0 | 99.91 +Bond | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.087147 | 0.087147 | 0.087147 | 0.0 | 0.06 +Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 +Modify | 0.029972 | 0.029972 | 0.029972 | 0.0 | 0.02 +Other | | 0.02057 | | | 0.01 + +Nlocal: 1440 ave 1440 max 1440 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 8180 ave 8180 max 8180 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 140400 ave 140400 max 140400 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 280800 ave 280800 max 280800 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 280800 +Ave neighs/atom = 195 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:02:32 diff --git a/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.grhBN.g++.4 b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.grhBN.g++.4 new file mode 100644 index 0000000000..a7b97a81b7 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.grhBN.g++.4 @@ -0,0 +1,153 @@ +LAMMPS (31 Jul 2019) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use different molecule ids for each layer +# so that inter- and intra-layer +# interactions can be specified separately +read_data gr_hBN_Cstack_2L_noH.data + orthogonal box = (0 0 0) to (44.583 42.9 100) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 1440 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.00012207 secs + read_data CPU = 0.00357461 secs +mass 1 10.8110 # boron mass (g/mole) | membrane +mass 2 14.0067 # nitrogen mass (g/mole) | membrane +mass 3 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group hBN molecule 1 +720 atoms in group hBN +group gr molecule 2 +720 atoms in group gr + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 +#################################################################### +pair_coeff * * rebo CH.rebo NULL NULL C # chemical +Reading potential file CH.rebo with DATE: 2018-7-3 +pair_coeff * * tersoff BNC.tersoff B N NULL # chemical +Reading potential file BNC.tersoff with DATE: 2013-03-21 +pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C # long range +pair_coeff 1 1 coul/shield 0.70 +pair_coeff 1 2 coul/shield 0.69498201415576216335 +pair_coeff 2 2 coul/shield 0.69 +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 dist gaussian mom yes rot yes +fix thermostat all nve + +compute 0 all pair rebo +compute 1 all pair tersoff +compute 2 all pair ilp/graphene/hbn +compute 3 all pair coul/shield +variable REBO equal c_0 +variable Tersoff equal c_1 +variable EILP equal c_2 # total interlayer energy +variable Evdw equal c_2[1] # attractive energy +variable Erep equal c_2[2] # repulsive energy +variable Ecoul equal c_3 + +############# Output ############## +thermo 100 +thermo_style custom step etotal pe ke v_Evdw v_Tersoff v_REBO v_EILP v_Erep v_Evdw v_Ecoul temp + +###### Run molecular dynamics ###### +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 6 neighbor lists, perpetual/occasional/extra = 6 0 0 + (1) pair rebo, perpetual, skip from (3) + attributes: full, newton on, ghost + pair build: skip/ghost + stencil: none + bin: none + (2) pair tersoff, perpetual, skip from (5) + attributes: full, newton on + pair build: skip + stencil: none + bin: none + (3) pair ilp/graphene/hbn, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (4) pair coul/shield, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton/skip + stencil: none + bin: none + (5) neighbor class addition, perpetual, copy from (3) + attributes: full, newton on + pair build: copy + stencil: none + bin: none + (6) neighbor class addition, perpetual, half/full from (5) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 12.45 | 12.45 | 12.45 Mbytes +Step TotEng PotEng KinEng v_Evdw v_Tersoff v_REBO v_EILP v_Erep v_Evdw v_Ecoul Temp + 0 -10707.284 -10763.085 55.801605 -75.247726 -5401.7348 -5322.2781 -39.072409 36.175318 -75.247726 0 300 + 100 -10707.074 -10737.127 30.05353 -73.217322 -5389.9568 -5309.2004 -37.970102 35.24722 -73.217322 0 161.57347 + 200 -10707.016 -10734.932 27.91576 -71.603097 -5389.1294 -5307.7455 -38.056875 33.546222 -71.603097 0 150.08042 + 300 -10707.013 -10734.987 27.973705 -75.082134 -5388.9196 -5308.1165 -37.950947 37.131186 -75.082134 0 150.39194 + 400 -10707.012 -10735.498 28.486171 -76.339871 -5389.1657 -5308.153 -38.179442 38.160429 -76.339871 0 153.14706 + 500 -10707.007 -10734.681 27.674101 -73.312354 -5388.7261 -5307.7384 -38.216944 35.09541 -73.312354 0 148.78121 + 600 -10707.018 -10735.833 28.815132 -71.927763 -5389.0798 -5308.596 -38.157333 33.77043 -71.927763 0 154.91561 + 700 -10707.02 -10735.656 28.635377 -74.679371 -5389.2971 -5308.1866 -38.172002 36.507368 -74.679371 0 153.94921 + 800 -10707.004 -10734.352 27.347425 -76.371288 -5388.5923 -5307.7206 -38.038736 38.332552 -76.371288 0 147.02494 + 900 -10707.014 -10735.832 28.817405 -73.699332 -5388.9674 -5308.7964 -38.068078 35.631254 -73.699332 0 154.92783 + 1000 -10706.995 -10733.562 26.56615 -71.439868 -5388.0186 -5307.4414 -38.101452 33.338415 -71.439868 0 142.82466 +Loop time of 54.095 on 4 procs for 1000 steps with 1440 atoms + +Performance: 1.597 ns/day, 15.026 hours/ns, 18.486 timesteps/s +84.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 42.138 | 45.531 | 49.106 | 42.0 | 84.17 +Bond | 0.0003159 | 0.00037384 | 0.000489 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 4.71 | 8.2803 | 11.682 | 98.3 | 15.31 +Output | 0.0021999 | 0.0055975 | 0.013382 | 6.0 | 0.01 +Modify | 0.0092845 | 0.010981 | 0.012538 | 1.3 | 0.02 +Other | | 0.2673 | | | 0.49 + +Nlocal: 360 ave 380 max 340 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 4716 ave 4736 max 4696 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 35100 ave 37050 max 33150 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +FullNghs: 70200 ave 74100 max 66300 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 280800 +Ave neighs/atom = 195 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:54 diff --git a/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.ilp_graphene_hbn.g++.1 b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.ilp_graphene_hbn.g++.1 new file mode 100644 index 0000000000..1845c2e54d --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.ilp_graphene_hbn.g++.1 @@ -0,0 +1,154 @@ +LAMMPS (31 Jul 2019) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use 2 atom types so that inter- and intra-layer +# interactions can be specified separately +read_data hBN_AB_stack_2L_noH_equi_300K.data + orthogonal box = (0 0 0) to (43.38 42.5773 100) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1360 atoms + reading velocities ... + 1360 velocities + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000251532 secs + read_data CPU = 0.00451231 secs +mass 1 10.8110 # boron mass (g/mole) | membrane +mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate +mass 3 10.8110 # boron mass (g/mole) | membrane +mass 4 14.0067 # nitrogen mass (g/mole) | adsorbate +# Separate atom groups +group membrane type 1 2 +680 atoms in group membrane +group adsorbate type 3 4 +680 atoms in group adsorbate + +######################## Potential defition ######################## +pair_style hybrid/overlay tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 1 +#################################################################### +pair_coeff * * tersoff BNC.tersoff NULL NULL B N # chemical +Reading potential file BNC.tersoff with DATE: 2013-03-21 +pair_coeff * * ilp/graphene/hbn BNCH-old.ILP B N B N # long range +pair_coeff 1 3 coul/shield 0.70 +pair_coeff 1 4 coul/shield 0.69498201415576216335 +pair_coeff 2 3 coul/shield 0.69498201415576216335 +pair_coeff 2 4 coul/shield 0.69 +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +#velocity adsorbate create 300.0 12345 +fix subf membrane setforce 0.0 0.0 0.0 +fix thermostat all nve + +compute 0 all pair tersoff +compute 1 all pair coul/shield ecoul +compute 2 all pair ilp/graphene/hbn +variable Tersoff equal c_0 +variable Ecoul equal c_1 +variable ILP equal c_2 +variable Evdw equal c_2[1] +variable Erep equal c_2[2] + +############################ + +# Output +thermo 100 +thermo_style custom step etotal pe ke v_Tersoff v_ILP v_Ecoul v_Erep v_Evdw temp +thermo_modify lost warn #ignore + +#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu +#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes + +###### Run molecular dynamics ###### +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair tersoff, perpetual, skip from (4) + attributes: full, newton on + pair build: skip + stencil: none + bin: none + (2) pair ilp/graphene/hbn, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (3) pair coul/shield, perpetual, skip from (5) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (4) neighbor class addition, perpetual, copy from (2) + attributes: full, newton on + pair build: copy + stencil: none + bin: none + (5) neighbor class addition, perpetual, half/full from (4) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 54.59 | 54.59 | 54.59 Mbytes +Step TotEng PotEng KinEng v_Tersoff v_ILP v_Ecoul v_Erep v_Evdw Temp + 0 -5114.6628 -5127.8586 13.195828 -5091.4121 -36.083114 -0.36343598 38.918674 -75.001787 75.119474 + 100 -5114.6621 -5127.6958 13.033777 -5091.2408 -36.09276 -0.36228286 38.769906 -74.862666 74.196973 + 200 -5114.6631 -5127.5945 12.93145 -5091.1508 -36.086669 -0.35708801 38.20076 -74.287429 73.614462 + 300 -5114.6694 -5128.3286 13.65924 -5091.8646 -36.110786 -0.35328159 37.758284 -73.86907 77.757528 + 400 -5114.6614 -5127.6424 12.980975 -5091.2348 -36.049634 -0.35794328 38.247252 -74.296886 73.896389 + 500 -5114.66 -5127.4098 12.749794 -5090.9285 -36.119571 -0.36174976 38.745548 -74.865119 72.580351 + 600 -5114.6673 -5128.0913 13.424021 -5091.6339 -36.09384 -0.36356991 38.927401 -75.021241 76.418503 + 700 -5114.661 -5127.7467 13.085707 -5091.2811 -36.106639 -0.35892399 38.332616 -74.439255 74.492596 + 800 -5114.6623 -5128.013 13.350778 -5091.5694 -36.089718 -0.35392503 37.851602 -73.94132 76.001554 + 900 -5114.6675 -5128.1497 13.482146 -5091.6704 -36.124679 -0.35462869 37.885183 -74.009861 76.749392 + 1000 -5114.6683 -5128.3365 13.668146 -5091.937 -36.037596 -0.36184347 38.709718 -74.747314 77.808228 +Loop time of 207.028 on 1 procs for 1000 steps with 1360 atoms + +Performance: 0.417 ns/day, 57.508 hours/ns, 4.830 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 206.9 | 206.9 | 206.9 | 0.0 | 99.94 +Bond | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.081397 | 0.081397 | 0.081397 | 0.0 | 0.04 +Output | 0.00036597 | 0.00036597 | 0.00036597 | 0.0 | 0.00 +Modify | 0.033408 | 0.033408 | 0.033408 | 0.0 | 0.02 +Other | | 0.01615 | | | 0.01 + +Nlocal: 1360 ave 1360 max 1360 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7840 ave 7840 max 7840 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 249628 ave 249628 max 249628 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 253390 ave 253390 max 253390 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 253390 +Ave neighs/atom = 186.316 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:03:27 diff --git a/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.ilp_graphene_hbn.g++.4 b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.ilp_graphene_hbn.g++.4 new file mode 100644 index 0000000000..ec2a8443a4 --- /dev/null +++ b/examples/USER/misc/ilp_graphene_hbn/log.31Jul19.ilp_graphene_hbn.g++.4 @@ -0,0 +1,154 @@ +LAMMPS (31 Jul 2019) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use 2 atom types so that inter- and intra-layer +# interactions can be specified separately +read_data hBN_AB_stack_2L_noH_equi_300K.data + orthogonal box = (0 0 0) to (43.38 42.5773 100) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 1360 atoms + reading velocities ... + 1360 velocities + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000332117 secs + read_data CPU = 0.00270581 secs +mass 1 10.8110 # boron mass (g/mole) | membrane +mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate +mass 3 10.8110 # boron mass (g/mole) | membrane +mass 4 14.0067 # nitrogen mass (g/mole) | adsorbate +# Separate atom groups +group membrane type 1 2 +680 atoms in group membrane +group adsorbate type 3 4 +680 atoms in group adsorbate + +######################## Potential defition ######################## +pair_style hybrid/overlay tersoff ilp/graphene/hbn 16.0 coul/shield 16.0 1 +#################################################################### +pair_coeff * * tersoff BNC.tersoff NULL NULL B N # chemical +Reading potential file BNC.tersoff with DATE: 2013-03-21 +pair_coeff * * ilp/graphene/hbn BNCH-old.ILP B N B N # long range +pair_coeff 1 3 coul/shield 0.70 +pair_coeff 1 4 coul/shield 0.69498201415576216335 +pair_coeff 2 3 coul/shield 0.69498201415576216335 +pair_coeff 2 4 coul/shield 0.69 +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +#velocity adsorbate create 300.0 12345 +fix subf membrane setforce 0.0 0.0 0.0 +fix thermostat all nve + +compute 0 all pair tersoff +compute 1 all pair coul/shield ecoul +compute 2 all pair ilp/graphene/hbn +variable Tersoff equal c_0 +variable Ecoul equal c_1 +variable ILP equal c_2 +variable Evdw equal c_2[1] +variable Erep equal c_2[2] + +############################ + +# Output +thermo 100 +thermo_style custom step etotal pe ke v_Tersoff v_ILP v_Ecoul v_Erep v_Evdw temp +thermo_modify lost warn #ignore + +#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu +#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes + +###### Run molecular dynamics ###### +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 5 neighbor lists, perpetual/occasional/extra = 5 0 0 + (1) pair tersoff, perpetual, skip from (4) + attributes: full, newton on + pair build: skip + stencil: none + bin: none + (2) pair ilp/graphene/hbn, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (3) pair coul/shield, perpetual, skip from (5) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (4) neighbor class addition, perpetual, copy from (2) + attributes: full, newton on + pair build: copy + stencil: none + bin: none + (5) neighbor class addition, perpetual, half/full from (4) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 28.9 | 28.9 | 28.9 Mbytes +Step TotEng PotEng KinEng v_Tersoff v_ILP v_Ecoul v_Erep v_Evdw Temp + 0 -5114.6628 -5127.8586 13.195828 -5091.4121 -36.083114 -0.36343598 38.918674 -75.001787 75.119474 + 100 -5114.6621 -5127.6958 13.033777 -5091.2408 -36.09276 -0.36228286 38.769906 -74.862666 74.196973 + 200 -5114.6631 -5127.5945 12.93145 -5091.1508 -36.086669 -0.35708801 38.20076 -74.287429 73.614462 + 300 -5114.6694 -5128.3286 13.65924 -5091.8646 -36.110786 -0.35328159 37.758284 -73.86907 77.757528 + 400 -5114.6614 -5127.6424 12.980975 -5091.2348 -36.049634 -0.35794328 38.247252 -74.296886 73.896389 + 500 -5114.66 -5127.4098 12.749794 -5090.9285 -36.119571 -0.36174976 38.745548 -74.865119 72.580351 + 600 -5114.6673 -5128.0913 13.424021 -5091.6339 -36.09384 -0.36356991 38.927401 -75.021241 76.418503 + 700 -5114.661 -5127.7467 13.085707 -5091.2811 -36.106639 -0.35892399 38.332616 -74.439255 74.492596 + 800 -5114.6623 -5128.013 13.350778 -5091.5694 -36.089718 -0.35392503 37.851602 -73.94132 76.001554 + 900 -5114.6675 -5128.1497 13.482146 -5091.6704 -36.124679 -0.35462869 37.885183 -74.009861 76.749392 + 1000 -5114.6683 -5128.3365 13.668146 -5091.937 -36.037596 -0.36184347 38.709718 -74.747314 77.808228 +Loop time of 65.9005 on 4 procs for 1000 steps with 1360 atoms + +Performance: 1.311 ns/day, 18.306 hours/ns, 15.174 timesteps/s +98.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 63.244 | 64.208 | 65.281 | 10.1 | 97.43 +Bond | 0.00013971 | 0.00017679 | 0.00022101 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.58237 | 1.6612 | 2.6292 | 63.1 | 2.52 +Output | 0.0003171 | 0.00062358 | 0.0015192 | 0.0 | 0.00 +Modify | 0.010251 | 0.010509 | 0.01075 | 0.2 | 0.02 +Other | | 0.02025 | | | 0.03 + +Nlocal: 340 ave 346 max 336 min +Histogram: 1 0 1 0 1 0 0 0 0 1 +Nghost: 4537.5 ave 4540 max 4534 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 62407 ave 62413 max 62402 min +Histogram: 1 0 0 1 1 0 0 0 0 1 +FullNghs: 63347.5 ave 65585 max 61866 min +Histogram: 1 1 0 1 0 0 0 0 0 1 + +Total # of neighbors = 253926 +Ave neighs/atom = 186.71 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:01:06 diff --git a/examples/USER/misc/kolmogorov_crespi_full/Bi_gr_AB_stack_2L_noH.data b/examples/USER/misc/kolmogorov_crespi_full/Bi_gr_AB_stack_2L_noH.data new file mode 100644 index 0000000000..756123a6f1 --- /dev/null +++ b/examples/USER/misc/kolmogorov_crespi_full/Bi_gr_AB_stack_2L_noH.data @@ -0,0 +1,1372 @@ + Generate Bi-layer graphene + + 1360 atoms + + 2 atom types + + 0.000000000000000 42.599999999999994 xlo xhi + 0.000000000000000 41.811706494712695 ylo yhi + 0.000000000000000 100.000000000000000 zlo zhi + + Atoms + + 1 1 1 0.000000000000000 0.000000000000000 1.229756073373903 0.000000000000000 + 2 1 1 0.000000000000000 0.710000000000000 0.000000000000000 0.000000000000000 + 3 1 1 0.000000000000000 2.130000000000000 0.000000000000000 0.000000000000000 + 4 1 1 0.000000000000000 2.840000000000000 1.229756073373903 0.000000000000000 + 5 1 1 0.000000000000000 4.260000000000000 1.229756073373903 0.000000000000000 + 6 1 1 0.000000000000000 4.970000000000000 0.000000000000000 0.000000000000000 + 7 1 1 0.000000000000000 6.390000000000000 0.000000000000000 0.000000000000000 + 8 1 1 0.000000000000000 7.100000000000000 1.229756073373903 0.000000000000000 + 9 1 1 0.000000000000000 8.520000000000000 1.229756073373903 0.000000000000000 + 10 1 1 0.000000000000000 9.230000000000000 0.000000000000000 0.000000000000000 + 11 1 1 0.000000000000000 10.649999999999999 0.000000000000000 0.000000000000000 + 12 1 1 0.000000000000000 11.359999999999999 1.229756073373903 0.000000000000000 + 13 1 1 0.000000000000000 12.779999999999999 1.229756073373903 0.000000000000000 + 14 1 1 0.000000000000000 13.489999999999998 0.000000000000000 0.000000000000000 + 15 1 1 0.000000000000000 14.910000000000000 0.000000000000000 0.000000000000000 + 16 1 1 0.000000000000000 15.619999999999999 1.229756073373903 0.000000000000000 + 17 1 1 0.000000000000000 17.039999999999999 1.229756073373903 0.000000000000000 + 18 1 1 0.000000000000000 17.750000000000000 0.000000000000000 0.000000000000000 + 19 1 1 0.000000000000000 19.169999999999998 0.000000000000000 0.000000000000000 + 20 1 1 0.000000000000000 19.879999999999999 1.229756073373903 0.000000000000000 + 21 1 1 0.000000000000000 21.299999999999997 1.229756073373903 0.000000000000000 + 22 1 1 0.000000000000000 22.009999999999998 0.000000000000000 0.000000000000000 + 23 1 1 0.000000000000000 23.429999999999996 0.000000000000000 0.000000000000000 + 24 1 1 0.000000000000000 24.139999999999997 1.229756073373903 0.000000000000000 + 25 1 1 0.000000000000000 25.559999999999999 1.229756073373903 0.000000000000000 + 26 1 1 0.000000000000000 26.270000000000000 0.000000000000000 0.000000000000000 + 27 1 1 0.000000000000000 27.689999999999998 0.000000000000000 0.000000000000000 + 28 1 1 0.000000000000000 28.399999999999999 1.229756073373903 0.000000000000000 + 29 1 1 0.000000000000000 29.820000000000000 1.229756073373903 0.000000000000000 + 30 1 1 0.000000000000000 30.530000000000001 0.000000000000000 0.000000000000000 + 31 1 1 0.000000000000000 31.949999999999999 0.000000000000000 0.000000000000000 + 32 1 1 0.000000000000000 32.659999999999997 1.229756073373903 0.000000000000000 + 33 1 1 0.000000000000000 34.079999999999998 1.229756073373903 0.000000000000000 + 34 1 1 0.000000000000000 34.789999999999999 0.000000000000000 0.000000000000000 + 35 1 1 0.000000000000000 36.210000000000001 0.000000000000000 0.000000000000000 + 36 1 1 0.000000000000000 36.920000000000002 1.229756073373903 0.000000000000000 + 37 1 1 0.000000000000000 38.339999999999996 1.229756073373903 0.000000000000000 + 38 1 1 0.000000000000000 39.049999999999997 0.000000000000000 0.000000000000000 + 39 1 1 0.000000000000000 40.469999999999999 0.000000000000000 0.000000000000000 + 40 1 1 0.000000000000000 41.179999999999993 1.229756073373903 0.000000000000000 + 41 1 1 0.000000000000000 0.000000000000000 3.689268220121709 0.000000000000000 + 42 1 1 0.000000000000000 0.710000000000000 2.459512146747806 0.000000000000000 + 43 1 1 0.000000000000000 2.130000000000000 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b/examples/USER/misc/kolmogorov_crespi_full/CH.KC @@ -0,0 +1 @@ +../../../../potentials/CH.KC \ No newline at end of file diff --git a/examples/USER/misc/kolmogorov_crespi_full/CH.rebo b/examples/USER/misc/kolmogorov_crespi_full/CH.rebo new file mode 120000 index 0000000000..c5a6a40100 --- /dev/null +++ b/examples/USER/misc/kolmogorov_crespi_full/CH.rebo @@ -0,0 +1 @@ +../../../../potentials/CH.rebo \ No newline at end of file diff --git a/examples/USER/misc/kolmogorov_crespi_full/CH_taper.KC b/examples/USER/misc/kolmogorov_crespi_full/CH_taper.KC new file mode 120000 index 0000000000..2693646814 --- /dev/null +++ b/examples/USER/misc/kolmogorov_crespi_full/CH_taper.KC @@ -0,0 +1 @@ +../../../../potentials/CH_taper.KC \ No newline at end of file diff --git a/examples/USER/misc/kolmogorov_crespi_full/in.bilayer-graphene b/examples/USER/misc/kolmogorov_crespi_full/in.bilayer-graphene index 63ac92cb05..259604d953 100644 --- a/examples/USER/misc/kolmogorov_crespi_full/in.bilayer-graphene +++ b/examples/USER/misc/kolmogorov_crespi_full/in.bilayer-graphene @@ -5,21 +5,22 @@ atom_style full processors * * 1 # domain decomposition over x and y # System and atom definition -# we use 2 atom types so that inter- and intra-layer +# we use different molecule ids for each layer of hBN +# so that inter- and intra-layer # interactions can be specified separately -# read lammps data file -read_data Bi_gr_AB_stack_2L_noH_300K.data + +read_data Bi_gr_AB_stack_2L_noH.data mass 1 12.0107 # carbon mass (g/mole) | membrane mass 2 12.0107 # carbon mass (g/mole) | adsorbate # Separate atom groups -group membrane type 1 -group adsorbate type 2 +group layer1 molecule 1 +group layer2 molecule 2 ######################## Potential defition ######################## -pair_style hybrid/overlay rebo kolmogorov/crespi/full 16.0 +pair_style hybrid/overlay rebo kolmogorov/crespi/full 16.0 1 #################################################################### -pair_coeff * * rebo CH.airebo NULL C # chemical -pair_coeff * * kolmogorov/crespi/full CC.KC-full C C # long range +pair_coeff * * rebo CH.rebo C C # chemical +pair_coeff * * kolmogorov/crespi/full CH_taper.KC C C # long range #################################################################### # Neighbor update settings neighbor 2.0 bin @@ -27,34 +28,25 @@ neigh_modify every 1 neigh_modify delay 0 neigh_modify check yes -# calculate the COM -variable adsxcom equal xcm(adsorbate,x) -variable adsycom equal xcm(adsorbate,y) -variable adszcom equal xcm(adsorbate,z) -variable adsvxcom equal vcm(adsorbate,x) -variable adsvycom equal vcm(adsorbate,y) -variable adsvzcom equal vcm(adsorbate,z) - #### Simulation settings #### -timestep 0.001 -fix subf membrane setforce 0.0 0.0 0.0 -fix thermostat all nve +timestep 0.001 +velocity all create 300.0 12345 -compute 0 all pair rebo -compute 1 all pair kolmogorov/crespi/full -variable REBO equal c_0 -variable KC equal c_1 +compute 0 all pair rebo +compute 1 all pair kolmogorov/crespi/full +variable REBO equal c_0 # REBO energy +variable KC equal c_1 # total interlayer energy +variable Evdw equal c_1[1] # attractive energy +variable Erep equal c_1[2] # repulsive energy ############################ # Output thermo 100 -thermo_style custom step etotal pe ke v_REBO v_KC temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom -thermo_modify line one format float %.10f -thermo_modify flush yes norm no lost warn #ignore - -#dump 1 all custom 1000 traj.lammpstrj id mol type xu yu zu -#dump_modify 1 format line "%7d %3d %3d %15.10g %15.10g %15.10g" flush yes +thermo_style custom step cpu etotal pe ke v_REBO v_KC v_Erep v_Evdw temp +thermo_modify line one format float %.16f +thermo_modify flush yes norm no lost warn ###### Run molecular dynamics ###### -run 1000 +fix thermostat all nve +run 1000 diff --git a/examples/USER/misc/kolmogorov_crespi_full/log.16Mar18.bilayer-graphene.g++.1 b/examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.g++.1 similarity index 59% rename from examples/USER/misc/kolmogorov_crespi_full/log.16Mar18.bilayer-graphene.g++.1 rename to examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.g++.1 index a06b3effdd..c74f9956a2 100644 --- a/examples/USER/misc/kolmogorov_crespi_full/log.16Mar18.bilayer-graphene.g++.1 +++ b/examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.g++.1 @@ -1,4 +1,5 @@ -LAMMPS (8 Mar 2018) +LAMMPS (5 Jun 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task # Initialization units metal @@ -21,6 +22,8 @@ read_data Bi_gr_AB_stack_2L_noH_300K.data 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors + special bonds CPU = 0.000353813 secs + read_data CPU = 0.0043292 secs mass 1 12.0107 # carbon mass (g/mole) | membrane mass 2 12.0107 # carbon mass (g/mole) | adsorbate # Separate atom groups @@ -32,8 +35,8 @@ group adsorbate type 2 ######################## Potential defition ######################## pair_style hybrid/overlay rebo kolmogorov/crespi/full 16.0 #################################################################### -pair_coeff * * rebo CH.airebo NULL C # chemical -Reading potential file CH.airebo with DATE: 2011-10-25 +pair_coeff * * rebo CH.rebo NULL C # chemical +Reading potential file CH.rebo with DATE: 2018-7-3 pair_coeff * * kolmogorov/crespi/full CC.KC-full C C # long range #################################################################### # Neighbor update settings @@ -92,32 +95,32 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 16.96 | 16.96 | 16.96 Mbytes Step TotEng PotEng KinEng v_REBO v_KC Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom - 0 -5025.3867722725 -5040.0767391239 14.6899668514 -5011.2636297759 -28.8131093480 83.6251135127 22.0155657205 20.2812150219 3.4623630945 0.0282287195 0.0535565745 0.2193320108 - 100 -5025.3962433293 -5041.3829775585 15.9867342292 -5012.5109377234 -28.8720398351 91.0071804888 22.0181858078 20.2867731676 3.4456714402 0.0241525932 0.0573807336 -0.5235069014 - 200 -5025.3942568861 -5041.9638220670 16.5695651809 -5012.7804299195 -29.1833921475 94.3250439654 22.0203529515 20.2926376511 3.3740502908 0.0186420748 0.0595018114 -0.7867265577 - 300 -5025.3919463074 -5040.9705419367 15.5785956293 -5012.0510295102 -28.9195124265 88.6837826830 22.0218424095 20.2984380400 3.3199036613 0.0106250874 0.0544668352 -0.1513745908 - 400 -5025.3965376948 -5041.6929964127 16.2964587179 -5012.6418090677 -29.0511873450 92.7703393702 22.0224243957 20.3034636122 3.3515794172 0.0006844935 0.0458598502 0.6967704496 - 500 -5025.4050172900 -5042.1712310053 16.7662137153 -5013.1850218645 -28.9862091408 95.4444989087 22.0220673443 20.3074634962 3.4286173278 -0.0078273439 0.0340764532 0.6845095066 - 600 -5025.3985715734 -5041.2158947893 15.8173232159 -5012.4875319345 -28.7283628548 90.0427797270 22.0209262700 20.3103065099 3.4653840648 -0.0141442608 0.0229602847 0.0009001093 - 700 -5025.3997561572 -5041.6276721306 16.2279159734 -5012.7093581188 -28.9183140118 92.3801482386 22.0191651506 20.3120184840 3.4291788224 -0.0208485646 0.0104216414 -0.6668311564 - 800 -5025.3967603736 -5042.3401685987 16.9434082251 -5013.3044877099 -29.0356808888 96.4532085367 22.0167259920 20.3122737443 3.3535033285 -0.0279747378 -0.0060833621 -0.7003492925 - 900 -5025.3984542801 -5042.2820667481 16.8836124680 -5013.4066841442 -28.8753826039 96.1128111061 22.0136711877 20.3107854823 3.3206430872 -0.0331979094 -0.0237440547 0.1335648638 - 1000 -5025.3988185618 -5041.9160822433 16.5172636815 -5012.8147737982 -29.1013084450 94.0273088606 22.0102627032 20.3075977018 3.3736867454 -0.0340065996 -0.0390649991 0.7872380119 -Loop time of 156.142 on 1 procs for 1000 steps with 1360 atoms + 0 -5025.3867727863 -5040.0767396377 14.6899668514 -5011.2636302897 -28.8131093480 83.6251135127 22.0155657205 20.2812150219 3.4623630945 0.0282287195 0.0535565745 0.2193320108 + 100 -5025.3962438431 -5041.3829780735 15.9867342304 -5012.5109382383 -28.8720398352 91.0071804956 22.0181858078 20.2867731676 3.4456714402 0.0241525932 0.0573807336 -0.5235069015 + 200 -5025.3942574000 -5041.9638225847 16.5695651847 -5012.7804304371 -29.1833921476 94.3250439874 22.0203529515 20.2926376511 3.3740502908 0.0186420748 0.0595018114 -0.7867265578 + 300 -5025.3919468212 -5040.9705424499 15.5785956286 -5012.0510300232 -28.9195124266 88.6837826792 22.0218424095 20.2984380400 3.3199036613 0.0106250874 0.0544668352 -0.1513745907 + 400 -5025.3965382086 -5041.6929969192 16.2964587107 -5012.6418095739 -29.0511873454 92.7703393292 22.0224243957 20.3034636122 3.3515794172 0.0006844935 0.0458598502 0.6967704497 + 500 -5025.4050178038 -5042.1712315208 16.7662137170 -5013.1850223792 -28.9862091417 95.4444989189 22.0220673443 20.3074634962 3.4286173278 -0.0078273439 0.0340764532 0.6845095066 + 600 -5025.3985720873 -5041.2158953052 15.8173232179 -5012.4875324499 -28.7283628553 90.0427797386 22.0209262700 20.3103065099 3.4653840648 -0.0141442608 0.0229602847 0.0009001092 + 700 -5025.3997566711 -5041.6276726420 16.2279159709 -5012.7093586298 -28.9183140122 92.3801482242 22.0191651506 20.3120184840 3.4291788224 -0.0208485646 0.0104216414 -0.6668311565 + 800 -5025.3967608874 -5042.3401691104 16.9434082230 -5013.3044882226 -29.0356808878 96.4532085250 22.0167259920 20.3122737443 3.3535033285 -0.0279747378 -0.0060833621 -0.7003492926 + 900 -5025.3984547937 -5042.2820672614 16.8836124676 -5013.4066846579 -28.8753826035 96.1128111040 22.0136711877 20.3107854823 3.3206430872 -0.0331979094 -0.0237440547 0.1335648640 + 1000 -5025.3988190757 -5041.9160827657 16.5172636900 -5012.8147743212 -29.1013084444 94.0273089090 22.0102627032 20.3075977018 3.3736867454 -0.0340065996 -0.0390649991 0.7872380119 +Loop time of 103.724 on 1 procs for 1000 steps with 1360 atoms -Performance: 0.553 ns/day, 43.373 hours/ns, 6.404 timesteps/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads +Performance: 0.833 ns/day, 28.812 hours/ns, 9.641 timesteps/s +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 155.99 | 155.99 | 155.99 | 0.0 | 99.90 -Bond | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.00 +Pair | 103.59 | 103.59 | 103.59 | 0.0 | 99.87 +Bond | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.084217 | 0.084217 | 0.084217 | 0.0 | 0.05 -Output | 0.0016122 | 0.0016122 | 0.0016122 | 0.0 | 0.00 -Modify | 0.034797 | 0.034797 | 0.034797 | 0.0 | 0.02 -Other | | 0.02838 | | | 0.02 +Comm | 0.082476 | 0.082476 | 0.082476 | 0.0 | 0.08 +Output | 0.0010884 | 0.0010884 | 0.0010884 | 0.0 | 0.00 +Modify | 0.032938 | 0.032938 | 0.032938 | 0.0 | 0.03 +Other | | 0.01749 | | | 0.02 Nlocal: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 @@ -133,4 +136,4 @@ Ave neighs/atom = 195.004 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:02:36 +Total wall time: 0:01:43 diff --git a/examples/USER/misc/kolmogorov_crespi_full/log.16Mar18.bilayer-graphene.g++.4 b/examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.g++.4 similarity index 59% rename from examples/USER/misc/kolmogorov_crespi_full/log.16Mar18.bilayer-graphene.g++.4 rename to examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.g++.4 index 58322f9ce0..b90ee7ee2e 100644 --- a/examples/USER/misc/kolmogorov_crespi_full/log.16Mar18.bilayer-graphene.g++.4 +++ b/examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.g++.4 @@ -1,4 +1,5 @@ -LAMMPS (8 Mar 2018) +LAMMPS (5 Jun 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task # Initialization units metal @@ -21,6 +22,8 @@ read_data Bi_gr_AB_stack_2L_noH_300K.data 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors + special bonds CPU = 0.000187874 secs + read_data CPU = 0.00234103 secs mass 1 12.0107 # carbon mass (g/mole) | membrane mass 2 12.0107 # carbon mass (g/mole) | adsorbate # Separate atom groups @@ -32,8 +35,8 @@ group adsorbate type 2 ######################## Potential defition ######################## pair_style hybrid/overlay rebo kolmogorov/crespi/full 16.0 #################################################################### -pair_coeff * * rebo CH.airebo NULL C # chemical -Reading potential file CH.airebo with DATE: 2011-10-25 +pair_coeff * * rebo CH.rebo NULL C # chemical +Reading potential file CH.rebo with DATE: 2018-7-3 pair_coeff * * kolmogorov/crespi/full CC.KC-full C C # long range #################################################################### # Neighbor update settings @@ -92,32 +95,32 @@ Neighbor list info ... bin: standard Per MPI rank memory allocation (min/avg/max) = 11.13 | 11.13 | 11.13 Mbytes Step TotEng PotEng KinEng v_REBO v_KC Temp v_adsxcom v_adsycom v_adszcom v_adsvxcom v_adsvycom v_adsvzcom - 0 -5025.3867722725 -5040.0767391239 14.6899668514 -5011.2636297759 -28.8131093480 83.6251135127 22.0155657205 20.2812150219 3.4623630945 0.0282287195 0.0535565745 0.2193320108 - 100 -5025.3962433293 -5041.3829775585 15.9867342292 -5012.5109377234 -28.8720398351 91.0071804888 22.0181858078 20.2867731676 3.4456714402 0.0241525932 0.0573807336 -0.5235069014 - 200 -5025.3942568861 -5041.9638220670 16.5695651809 -5012.7804299195 -29.1833921475 94.3250439654 22.0203529515 20.2926376511 3.3740502908 0.0186420748 0.0595018114 -0.7867265577 - 300 -5025.3919463074 -5040.9705419367 15.5785956293 -5012.0510295103 -28.9195124265 88.6837826830 22.0218424095 20.2984380400 3.3199036613 0.0106250874 0.0544668352 -0.1513745908 - 400 -5025.3965376948 -5041.6929964127 16.2964587179 -5012.6418090677 -29.0511873450 92.7703393702 22.0224243957 20.3034636122 3.3515794172 0.0006844935 0.0458598502 0.6967704496 - 500 -5025.4050172900 -5042.1712310053 16.7662137153 -5013.1850218645 -28.9862091408 95.4444989088 22.0220673443 20.3074634962 3.4286173278 -0.0078273439 0.0340764532 0.6845095066 - 600 -5025.3985715734 -5041.2158947893 15.8173232159 -5012.4875319345 -28.7283628548 90.0427797270 22.0209262700 20.3103065099 3.4653840648 -0.0141442608 0.0229602847 0.0009001093 - 700 -5025.3997561572 -5041.6276721306 16.2279159734 -5012.7093581188 -28.9183140118 92.3801482386 22.0191651506 20.3120184840 3.4291788224 -0.0208485646 0.0104216414 -0.6668311564 - 800 -5025.3967603736 -5042.3401685987 16.9434082251 -5013.3044877099 -29.0356808888 96.4532085367 22.0167259920 20.3122737443 3.3535033285 -0.0279747378 -0.0060833621 -0.7003492925 - 900 -5025.3984542801 -5042.2820667481 16.8836124680 -5013.4066841442 -28.8753826039 96.1128111061 22.0136711877 20.3107854823 3.3206430872 -0.0331979094 -0.0237440547 0.1335648638 - 1000 -5025.3988185618 -5041.9160822433 16.5172636815 -5012.8147737983 -29.1013084450 94.0273088606 22.0102627032 20.3075977018 3.3736867454 -0.0340065996 -0.0390649991 0.7872380119 -Loop time of 42.5422 on 4 procs for 1000 steps with 1360 atoms + 0 -5025.3867727863 -5040.0767396377 14.6899668514 -5011.2636302897 -28.8131093480 83.6251135127 22.0155657205 20.2812150219 3.4623630945 0.0282287195 0.0535565745 0.2193320108 + 100 -5025.3962438431 -5041.3829780735 15.9867342304 -5012.5109382383 -28.8720398352 91.0071804956 22.0181858078 20.2867731676 3.4456714402 0.0241525932 0.0573807336 -0.5235069015 + 200 -5025.3942574000 -5041.9638225847 16.5695651847 -5012.7804304371 -29.1833921476 94.3250439874 22.0203529515 20.2926376511 3.3740502908 0.0186420748 0.0595018114 -0.7867265578 + 300 -5025.3919468212 -5040.9705424499 15.5785956286 -5012.0510300232 -28.9195124266 88.6837826792 22.0218424095 20.2984380400 3.3199036613 0.0106250874 0.0544668352 -0.1513745907 + 400 -5025.3965382086 -5041.6929969192 16.2964587107 -5012.6418095739 -29.0511873454 92.7703393291 22.0224243957 20.3034636122 3.3515794172 0.0006844935 0.0458598502 0.6967704497 + 500 -5025.4050178038 -5042.1712315208 16.7662137170 -5013.1850223792 -28.9862091417 95.4444989189 22.0220673443 20.3074634962 3.4286173278 -0.0078273439 0.0340764532 0.6845095066 + 600 -5025.3985720873 -5041.2158953052 15.8173232179 -5012.4875324499 -28.7283628553 90.0427797386 22.0209262700 20.3103065099 3.4653840648 -0.0141442608 0.0229602847 0.0009001092 + 700 -5025.3997566711 -5041.6276726420 16.2279159709 -5012.7093586298 -28.9183140122 92.3801482242 22.0191651506 20.3120184840 3.4291788224 -0.0208485646 0.0104216414 -0.6668311565 + 800 -5025.3967608874 -5042.3401691104 16.9434082230 -5013.3044882226 -29.0356808878 96.4532085250 22.0167259920 20.3122737443 3.3535033285 -0.0279747378 -0.0060833621 -0.7003492926 + 900 -5025.3984547938 -5042.2820672614 16.8836124676 -5013.4066846579 -28.8753826035 96.1128111040 22.0136711877 20.3107854823 3.3206430872 -0.0331979094 -0.0237440547 0.1335648640 + 1000 -5025.3988190757 -5041.9160827657 16.5172636900 -5012.8147743212 -29.1013084444 94.0273089090 22.0102627032 20.3075977018 3.3736867454 -0.0340065996 -0.0390649991 0.7872380119 +Loop time of 33.7338 on 4 procs for 1000 steps with 1360 atoms -Performance: 2.031 ns/day, 11.817 hours/ns, 23.506 timesteps/s -98.9% CPU use with 4 MPI tasks x 1 OpenMP threads +Performance: 2.561 ns/day, 9.370 hours/ns, 29.644 timesteps/s +94.1% CPU use with 4 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- -Pair | 39.928 | 40.992 | 42.377 | 15.8 | 96.36 -Bond | 0.0003643 | 0.00043392 | 0.00048113 | 0.0 | 0.00 +Pair | 30.833 | 31.356 | 32.18 | 9.1 | 92.95 +Bond | 0.00026059 | 0.00029182 | 0.00031185 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 -Comm | 0.12253 | 1.5076 | 2.5698 | 82.1 | 3.54 -Output | 0.0012577 | 0.0013637 | 0.0016453 | 0.4 | 0.00 -Modify | 0.010833 | 0.012247 | 0.013317 | 0.9 | 0.03 -Other | | 0.02864 | | | 0.07 +Comm | 1.443 | 2.2722 | 2.8091 | 34.3 | 6.74 +Output | 0.00068855 | 0.00095087 | 0.0017185 | 0.0 | 0.00 +Modify | 0.010187 | 0.011709 | 0.015284 | 1.9 | 0.03 +Other | | 0.09241 | | | 0.27 Nlocal: 340 ave 344 max 334 min Histogram: 1 0 0 0 0 0 1 0 1 1 @@ -133,4 +136,4 @@ Ave neighs/atom = 195.004 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 -Total wall time: 0:00:42 +Total wall time: 0:00:33 diff --git a/examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.icc.1 b/examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.icc.1 new file mode 100644 index 0000000000..f400df565c --- /dev/null +++ b/examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.icc.1 @@ -0,0 +1,129 @@ +LAMMPS (5 Jun 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use different molecule ids for each layer of hBN +# so that inter- and intra-layer +# interactions can be specified separately + +read_data Bi_gr_AB_stack_2L_noH.data + orthogonal box = (0 0 0) to (42.6 41.8117 100) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1360 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000143357 secs + read_data CPU = 0.00128686 secs +mass 1 12.0107 # carbon mass (g/mole) | membrane +mass 2 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group layer1 molecule 1 +680 atoms in group layer1 +group layer2 molecule 2 +680 atoms in group layer2 + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo kolmogorov/crespi/full 16.0 1 +#################################################################### +pair_coeff * * rebo CH.rebo C C # chemical +Reading potential file CH.rebo with DATE: 2018-7-3 +pair_coeff * * kolmogorov/crespi/full CH_taper.KC C C # long range +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 + +compute 0 all pair rebo +compute 1 all pair kolmogorov/crespi/full +variable REBO equal c_0 # REBO energy +variable KC equal c_1 # total interlayer energy +variable Evdw equal c_1[1] # attractive energy +variable Erep equal c_1[2] # repulsive energy + +############################ + +# Output +thermo 100 +thermo_style custom step cpu etotal pe ke v_REBO v_KC v_Erep v_Evdw temp +thermo_modify line one format float %.16f +thermo_modify flush yes norm no lost warn + +###### Run molecular dynamics ###### +fix thermostat all nve +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair rebo, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (2) pair kolmogorov/crespi/full, perpetual, copy from (1) + attributes: full, newton on, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 17.21 | 17.21 | 17.21 Mbytes +Step CPU TotEng PotEng KinEng v_REBO v_KC v_Erep v_Evdw Temp + 0 0.0000000000000000 -10037.7640583248121402 -10090.4634194413119985 52.6993611164999436 -10057.1894932863488066 -33.2739261549639664 35.9559834316876348 -69.2299095866357561 299.9999999999996589 + 100 5.3877589240437374 -10037.5122858156355505 -10065.4637593850693520 27.9514735694345475 -10032.2132655062632693 -33.2504938788055995 25.2100699045900747 -58.4605637833913789 159.1184768311149185 + 200 10.7755050340201706 -10037.4414086674350983 -10061.6271012692632212 24.1856926018286202 -10028.9093252939674130 -32.7177759752951403 18.5366534598604176 -51.2544294351563394 137.6811336385792970 + 300 16.1665089030284435 -10037.4824653300311184 -10064.2845326005663082 26.8020672705344225 -10030.9195389405322203 -33.3649936600345924 26.3639208740001152 -59.7289145340284122 152.5752876469470891 + 400 21.5454839280573651 -10037.5105626329259394 -10064.8769084956420556 27.3663458627154164 -10031.8478821022799821 -33.0290263933626349 36.6142885774199272 -69.6433149707719963 155.7875386888538571 + 500 26.9370588400634006 -10037.5010433785082569 -10064.8363209936451312 27.3352776151367571 -10031.4417172103931080 -33.3946037832518243 26.2980262321670750 -59.6926300154142595 155.6106774503846850 + 600 32.4204196080099791 -10037.4817772372425679 -10064.1925798287738871 26.7108025915316247 -10031.4376178099264507 -32.7549620188478201 18.5745873777024606 -51.3295493965519327 152.0557480714992380 + 700 37.8001567909959704 -10037.4834430268438155 -10064.1291975032218033 26.6457544763788299 -10030.8722888097800023 -33.2569086934421492 25.2322818106646771 -58.4891905041015008 151.6854507067418467 + 800 43.1622281169984490 -10037.5047888097760733 -10064.8671187128948077 27.3623299031188978 -10031.9815058608437539 -32.8856128520517217 36.5236695083771536 -69.4092823604148350 155.7646771616279011 + 900 48.5261204120470211 -10037.5068323940176924 -10065.3998155271074211 27.8929831330889542 -10032.1734374829957233 -33.2263780441125931 27.7314849391008309 -60.9578629832065317 158.7855101588076820 + 1000 53.8888844919856638 -10037.4811494880468672 -10064.0099109142265661 26.5287614261789670 -10031.3325267421259923 -32.6773841721003464 18.9005970229871600 -51.5779811950879434 151.0194480396057202 +Loop time of 53.8889 on 1 procs for 1000 steps with 1360 atoms + +Performance: 1.603 ns/day, 14.969 hours/ns, 18.557 timesteps/s +100.0% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 53.836 | 53.836 | 53.836 | 0.0 | 99.90 +Bond | 0.00043479 | 0.00043479 | 0.00043479 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.032452 | 0.032452 | 0.032452 | 0.0 | 0.06 +Output | 0.00058326 | 0.00058326 | 0.00058326 | 0.0 | 0.00 +Modify | 0.0094135 | 0.0094135 | 0.0094135 | 0.0 | 0.02 +Other | | 0.009815 | | | 0.02 + +Nlocal: 1360 ave 1360 max 1360 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7964 ave 7964 max 7964 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 1.037e+06 ave 1.037e+06 max 1.037e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1037000 +Ave neighs/atom = 762.5 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:54 diff --git a/examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.icc.4 b/examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.icc.4 new file mode 100644 index 0000000000..ebb2c8c3fa --- /dev/null +++ b/examples/USER/misc/kolmogorov_crespi_full/log.5Jun19.bilayer-graphene.icc.4 @@ -0,0 +1,129 @@ +LAMMPS (5 Jun 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:88) + using 1 OpenMP thread(s) per MPI task +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use different molecule ids for each layer of hBN +# so that inter- and intra-layer +# interactions can be specified separately + +read_data Bi_gr_AB_stack_2L_noH.data + orthogonal box = (0 0 0) to (42.6 41.8117 100) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 1360 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000245051 secs + read_data CPU = 0.00257704 secs +mass 1 12.0107 # carbon mass (g/mole) | membrane +mass 2 12.0107 # carbon mass (g/mole) | adsorbate +# Separate atom groups +group layer1 molecule 1 +680 atoms in group layer1 +group layer2 molecule 2 +680 atoms in group layer2 + +######################## Potential defition ######################## +pair_style hybrid/overlay rebo kolmogorov/crespi/full 16.0 1 +#################################################################### +pair_coeff * * rebo CH.rebo C C # chemical +Reading potential file CH.rebo with DATE: 2018-7-3 +pair_coeff * * kolmogorov/crespi/full CH_taper.KC C C # long range +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 + +compute 0 all pair rebo +compute 1 all pair kolmogorov/crespi/full +variable REBO equal c_0 # REBO energy +variable KC equal c_1 # total interlayer energy +variable Evdw equal c_1[1] # attractive energy +variable Erep equal c_1[2] # repulsive energy + +############################ + +# Output +thermo 100 +thermo_style custom step cpu etotal pe ke v_REBO v_KC v_Erep v_Evdw temp +thermo_modify line one format float %.16f +thermo_modify flush yes norm no lost warn + +###### Run molecular dynamics ###### +fix thermostat all nve +run 1000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 5 5 12 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair rebo, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (2) pair kolmogorov/crespi/full, perpetual, copy from (1) + attributes: full, newton on, ghost + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 9.878 | 9.878 | 9.878 Mbytes +Step CPU TotEng PotEng KinEng v_REBO v_KC v_Erep v_Evdw Temp + 0 0.0000000000000000 -10037.7640583250176860 -10090.4634194415175443 52.6993611164999933 -10057.1894932866325689 -33.2739261548851388 35.9559834317043467 -69.2299095866038954 299.9999999999999432 + 100 1.5180600649910048 -10037.5122858156355505 -10065.4637593850711710 27.9514735694348637 -10032.2132655062741833 -33.2504938787968172 25.2100699046001573 -58.4605637833912795 159.1184768311167090 + 200 3.0089348420733586 -10037.4414086674296414 -10061.6271012692577642 24.1856926018279914 -10028.9093252939601371 -32.7177759752976272 18.5366534598677504 -51.2544294351567515 137.6811336385757158 + 300 4.5315427089808509 -10037.4824653300020145 -10064.2845326005372044 26.8020672705348311 -10030.9195389405158494 -33.3649936600211205 26.3639208740115549 -59.7289145340278722 152.5752876469494197 + 400 6.0353655620710924 -10037.5105626329095685 -10064.8769084956238657 27.3663458627148124 -10031.8478821022818011 -33.0290263933414394 36.6142885774347562 -69.6433149707726074 155.7875386888504181 + 500 7.5396006110822782 -10037.5010433784900670 -10064.8363209936269413 27.3352776151361780 -10031.4417172103858320 -33.3946037832416351 26.2980262321774489 -59.6926300154146787 155.6106774503813881 + 600 9.2617433650884777 -10037.4817772372534819 -10064.1925798287848011 26.7108025915320830 -10031.4376178099319077 -32.7549620188514226 18.5745873777100208 -51.3295493965524017 152.0557480715018528 + 700 10.7484918619738892 -10037.4834430268347205 -10064.1291975032127084 26.6457544763787268 -10030.8722888097836403 -33.2569086934306739 25.2322818106757047 -58.4891905041008613 151.6854507067412499 + 800 12.2509897360578179 -10037.5047888097869873 -10064.8671187129039026 27.3623299031166667 -10031.9815058608728577 -32.8856128520297801 36.5236695083899718 -69.4092823604150908 155.7646771616151966 + 900 13.7584852169966325 -10037.5068323939758557 -10065.3998155270637653 27.8929831330881477 -10032.1734374829648004 -33.2263780440982259 27.7314849391120788 -60.9578629832060841 158.7855101588031062 + 1000 15.2755981830414385 -10037.4811494880432292 -10064.0099109142211091 26.5287614261777058 -10031.3325267421205353 -32.6773841721017888 18.9005970229946634 -51.5779811950868776 151.0194480395985295 +Loop time of 15.2757 on 4 procs for 1000 steps with 1360 atoms + +Performance: 5.656 ns/day, 4.243 hours/ns, 65.464 timesteps/s +99.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 13.985 | 14.446 | 14.823 | 7.9 | 94.57 +Bond | 0.00040979 | 0.00042456 | 0.00046059 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.43692 | 0.81428 | 1.2749 | 33.2 | 5.33 +Output | 0.00028016 | 0.00037143 | 0.00063561 | 0.0 | 0.00 +Modify | 0.0045586 | 0.0046468 | 0.0047903 | 0.1 | 0.03 +Other | | 0.01041 | | | 0.07 + +Nlocal: 340 ave 340 max 340 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 4628 ave 4628 max 4628 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 259250 ave 259250 max 259250 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1037000 +Ave neighs/atom = 762.5 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:15 diff --git a/examples/USER/misc/momentum/in.momentum b/examples/USER/misc/momentum/in.momentum new file mode 100644 index 0000000000..5adcbfeff6 --- /dev/null +++ b/examples/USER/misc/momentum/in.momentum @@ -0,0 +1,65 @@ +# Test compute momentum with by comparing it's output with compute reduce + +# Script will output the two computations of the total momentum as +# thermo vars - they should be identical + +# 3D LJ Poiseuille flow simulation +dimension 3 +boundary p p p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry +lattice hcp 0.5 +region box block 0 20 0 10 0 10 +create_box 3 box +create_atoms 1 box + +mass 1 1.0 +mass 2 1.0 +mass 3 1.0 + +# LJ potentials +pair_style lj/cut 1.0 +pair_coeff * * 1.0 1.0 1.0 + +# define groups +region 1 block INF INF INF 1.0 INF INF +group lower region 1 +region 2 block INF INF 9.0 INF INF INF +group upper region 2 +group boundary union lower upper +group liquid subtract all boundary + +set group lower type 2 +set group upper type 3 + +# temperature settings +compute mobile liquid temp +velocity liquid create 1.0 100 temp mobile +fix 1 all nve +fix 2 liquid temp/rescale 200 1.0 2.0 0.02 1.0 +fix_modify 2 temp mobile + +velocity boundary set 0.0 0.0 0.0 +fix 4 lower setforce 0.0 0.0 0.0 +fix 5 upper setforce 0.0 0.0 0.0 +fix 6 liquid addforce 0.1 0.0 0.0 + +# Compute total momentum +compute mom liquid momentum + +# Comparison (momentum variables + compute reduce) +variable mx atom mass*vx +variable my atom mass*vy +variable mz atom mass*vz +compute mom_red liquid reduce sum v_mx v_my v_mz + +# Run +timestep 0.003 +thermo 1000 +thermo_style custom step c_mom_red[*] c_mom[*] + +run 100000 diff --git a/examples/kim/.gitignore b/examples/kim/.gitignore new file mode 100644 index 0000000000..63421e4217 --- /dev/null +++ b/examples/kim/.gitignore @@ -0,0 +1 @@ +/kim.log diff --git a/examples/kim/in.kim.lj.newton-on b/examples/kim/in.kim-ex.melt similarity index 79% rename from examples/kim/in.kim.lj.newton-on rename to examples/kim/in.kim-ex.melt index 3a95f1dbb0..5cc3dbc61b 100644 --- a/examples/kim/in.kim.lj.newton-on +++ b/examples/kim/in.kim-ex.melt @@ -14,20 +14,14 @@ variable xx equal 20*$x variable yy equal 20*$y variable zz equal 20*$z -units metal -atom_style atomic -newton on +kim_init LennardJones_Ar real lattice fcc 4.4300 region box block 0 ${xx} 0 ${yy} 0 ${zz} create_box 1 box create_atoms 1 box -#pair_style lj/cut 8.1500 -#pair_coeff 1 1 0.0104 3.4000 - -pair_style kim LennardJones_Ar -pair_coeff * * Ar +kim_interactions Ar mass 1 39.95 velocity all create 200.0 232345 loop geom diff --git a/examples/kim/in.kim-pm-query.melt b/examples/kim/in.kim-pm-query.melt new file mode 100644 index 0000000000..fa04d90436 --- /dev/null +++ b/examples/kim/in.kim-pm-query.melt @@ -0,0 +1,46 @@ +# 3d Lennard-Jones melt +# +# This example requires that the KIM Portable Model (PM) +# SW_StillingerWeber_1985_Si__MO_405512056662_005 +# is installed. This can be done with the command +# kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# Or, see https://openkim.org/doc/obtaining-models for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable yy equal 20*$y +variable zz equal 20*$z + +kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 real +kim_query a0 get_lattice_constant_cubic crystal=["fcc"] species=["Si"] units=["angstrom"] + +lattice fcc ${a0} +region box block 0 ${xx} 0 ${yy} 0 ${zz} +create_box 1 box +create_atoms 1 box + +kim_interactions Si + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 diff --git a/examples/kim/in.kim-pm.melt b/examples/kim/in.kim-pm.melt new file mode 100644 index 0000000000..9959a66793 --- /dev/null +++ b/examples/kim/in.kim-pm.melt @@ -0,0 +1,45 @@ +# 3d Lennard-Jones melt +# +# This example requires that the KIM Portable Model (PM) +# SW_StillingerWeber_1985_Si__MO_405512056662_005 +# is installed. This can be done with the command +# kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# Or, see https://openkim.org/doc/obtaining-models for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable yy equal 20*$y +variable zz equal 20*$z + +kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 real + +lattice fcc 4.4300 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +create_box 1 box +create_atoms 1 box + +kim_interactions Si + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 diff --git a/examples/kim/in.kim-sm.melt b/examples/kim/in.kim-sm.melt new file mode 100644 index 0000000000..0ee8e9a857 --- /dev/null +++ b/examples/kim/in.kim-sm.melt @@ -0,0 +1,45 @@ +# 3d Lennard-Jones melt +# +# This example requires that the KIM Simulator Model (PM) +# Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 +# is installed. This can be done with the command +# kim-api-collections-management install user Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# See https://openkim.org/doc/obtaining-models for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable yy equal 20*$y +variable zz equal 20*$z + +kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real + +lattice fcc 4.4300 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +create_box 1 box +create_atoms 1 box + +kim_interactions O + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 diff --git a/examples/kim/in.kim.lj.lmp.newton-off b/examples/kim/in.kim.lj.lmp.newton-off deleted file mode 100644 index 197755294a..0000000000 --- a/examples/kim/in.kim.lj.lmp.newton-off +++ /dev/null @@ -1,35 +0,0 @@ -# 3d Lennard-Jones melt - -variable x index 1 -variable y index 1 -variable z index 1 - -variable xx equal 20*$x -variable yy equal 20*$y -variable zz equal 20*$z - -units metal -atom_style atomic -newton off - -lattice fcc 4.4300 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -create_box 1 box -create_atoms 1 box - -pair_style lj/cut 8.1500 -pair_coeff 1 1 0.0104 3.4000 - -#pair_style kim LennardJones_Ar -#pair_coeff * * Ar - -mass 1 39.95 -velocity all create 200.0 232345 loop geom - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 1 all nve -#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 - -run 100 diff --git a/examples/kim/in.kim.lj.newton-off b/examples/kim/in.kim.lj.newton-off deleted file mode 100644 index 82cf5ba602..0000000000 --- a/examples/kim/in.kim.lj.newton-off +++ /dev/null @@ -1,41 +0,0 @@ -# 3d Lennard-Jones melt -# -# This example requires that the example models provided with -# the kim-api package are installed. see the ./lib/kim/README or -# ./lib/kim/Install.py files for details on how to install these -# example models. -# - -variable x index 1 -variable y index 1 -variable z index 1 - -variable xx equal 20*$x -variable yy equal 20*$y -variable zz equal 20*$z - -units metal -atom_style atomic -newton off - -lattice fcc 4.4300 -region box block 0 ${xx} 0 ${yy} 0 ${zz} -create_box 1 box -create_atoms 1 box - -#pair_style lj/cut 8.1500 -#pair_coeff 1 1 0.0104 3.4000 - -pair_style kim LennardJones_Ar -pair_coeff * * Ar - -mass 1 39.95 -velocity all create 200.0 232345 loop geom - -neighbor 0.3 bin -neigh_modify delay 0 every 1 check yes - -fix 1 all nve -#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 - -run 100 diff --git a/examples/kim/in.kim.lj.lmp.newton-on b/examples/kim/in.lammps.melt similarity index 91% rename from examples/kim/in.kim.lj.lmp.newton-on rename to examples/kim/in.lammps.melt index f9f79e2bb2..5792f3a5db 100644 --- a/examples/kim/in.kim.lj.lmp.newton-on +++ b/examples/kim/in.lammps.melt @@ -8,9 +8,7 @@ variable xx equal 20*$x variable yy equal 20*$y variable zz equal 20*$z -units metal -atom_style atomic -newton on +units real lattice fcc 4.4300 region box block 0 ${xx} 0 ${yy} 0 ${zz} diff --git a/examples/kim/in.query b/examples/kim/in.query deleted file mode 100644 index 33272dc298..0000000000 --- a/examples/kim/in.query +++ /dev/null @@ -1,11 +0,0 @@ - -# example for performing a query to the OpenKIM test database to retrieve -# a parameter to be used in the input. here it requests the aluminium -# lattice constant for a specific test used for a specific model and then -# assigns it to the variable 'latconst' - -units metal -info variables out log -kim_query latconst get_test_result test=TE_156715955670 species=["Al"] model=MO_800509458712 prop=structure-cubic-crystal-npt keys=["a"] units=["angstrom"] -info variables out log -lattice fcc ${latconst} diff --git a/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-off.1 b/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-off.1 deleted file mode 100644 index 5925fd750d..0000000000 --- a/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-off.1 +++ /dev/null @@ -1,55 +0,0 @@ -LAMMPS (1 Feb 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -Lattice spacing in x,y,z = 4.43 4.43 4.43 -Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) - 1 by 1 by 1 MPI processor grid -Created 32000 atoms - Time spent = 0.004499 secs -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 8.45 - ghost atom cutoff = 8.45 - binsize = 4.225, bins = 21 21 21 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard -Setting up Verlet run ... - Unit style : metal - Current step : 0 - Time step : 0.001 -Per MPI rank memory allocation (min/avg/max) = 20.37 | 20.37 | 20.37 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 200 6290.8194 0 7118.0584 129712.25 - 100 95.179725 6718.814 0 7112.496 133346.59 -Loop time of 2.92885 on 1 procs for 100 steps with 32000 atoms - -Performance: 2.950 ns/day, 8.136 hours/ns, 34.143 timesteps/s -99.1% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 2.5638 | 2.5638 | 2.5638 | 0.0 | 87.54 -Neigh | 0.31935 | 0.31935 | 0.31935 | 0.0 | 10.90 -Comm | 0.006833 | 0.006833 | 0.006833 | 0.0 | 0.23 -Output | 0.000107 | 0.000107 | 0.000107 | 0.0 | 0.00 -Modify | 0.027806 | 0.027806 | 0.027806 | 0.0 | 0.95 -Other | | 0.01091 | | | 0.37 - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 19911 ave 19911 max 19911 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 2.3705e+06 ave 2.3705e+06 max 2.3705e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 2370499 -Ave neighs/atom = 74.0781 -Neighbor list builds = 3 -Dangerous builds = 0 -Total wall time: 0:00:03 diff --git a/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-off.4 b/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-off.4 deleted file mode 100644 index c1ca108c7b..0000000000 --- a/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-off.4 +++ /dev/null @@ -1,55 +0,0 @@ -LAMMPS (1 Feb 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -Lattice spacing in x,y,z = 4.43 4.43 4.43 -Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) - 1 by 2 by 2 MPI processor grid -Created 32000 atoms - Time spent = 0.001039 secs -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 8.45 - ghost atom cutoff = 8.45 - binsize = 4.225, bins = 21 21 21 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton off - pair build: half/bin/newtoff - stencil: half/bin/3d/newtoff - bin: standard -Setting up Verlet run ... - Unit style : metal - Current step : 0 - Time step : 0.001 -Per MPI rank memory allocation (min/avg/max) = 8.013 | 8.013 | 8.013 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 200 6290.8194 0 7118.0584 129712.25 - 100 95.179725 6718.814 0 7112.496 133346.59 -Loop time of 0.778581 on 4 procs for 100 steps with 32000 atoms - -Performance: 11.097 ns/day, 2.163 hours/ns, 128.439 timesteps/s -99.8% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.65171 | 0.65891 | 0.67656 | 1.3 | 84.63 -Neigh | 0.07924 | 0.079548 | 0.07997 | 0.1 | 10.22 -Comm | 0.006755 | 0.0069015 | 0.007072 | 0.2 | 0.89 -Output | 4.6e-05 | 9.725e-05 | 0.000203 | 0.0 | 0.01 -Modify | 0.006841 | 0.006941 | 0.007015 | 0.1 | 0.89 -Other | | 0.02618 | | | 3.36 - -Nlocal: 8000 ave 8018 max 7967 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -Nghost: 9131 ave 9164 max 9113 min -Histogram: 2 0 0 1 0 0 0 0 0 1 -Neighs: 630904 ave 632094 max 628209 min -Histogram: 1 0 0 0 0 0 0 1 0 2 - -Total # of neighbors = 2523614 -Ave neighs/atom = 78.8629 -Neighbor list builds = 3 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-on.1 b/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-on.1 deleted file mode 100644 index 53555743d7..0000000000 --- a/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-on.1 +++ /dev/null @@ -1,55 +0,0 @@ -LAMMPS (1 Feb 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -Lattice spacing in x,y,z = 4.43 4.43 4.43 -Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) - 1 by 1 by 1 MPI processor grid -Created 32000 atoms - Time spent = 0.003479 secs -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 8.45 - ghost atom cutoff = 8.45 - binsize = 4.225, bins = 21 21 21 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Setting up Verlet run ... - Unit style : metal - Current step : 0 - Time step : 0.001 -Per MPI rank memory allocation (min/avg/max) = 19.23 | 19.23 | 19.23 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 200 6290.8194 0 7118.0584 129712.25 - 100 95.179725 6718.814 0 7112.496 133346.59 -Loop time of 2.17978 on 1 procs for 100 steps with 32000 atoms - -Performance: 3.964 ns/day, 6.055 hours/ns, 45.876 timesteps/s -99.9% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.9892 | 1.9892 | 1.9892 | 0.0 | 91.26 -Neigh | 0.14506 | 0.14506 | 0.14506 | 0.0 | 6.65 -Comm | 0.011049 | 0.011049 | 0.011049 | 0.0 | 0.51 -Output | 9.1e-05 | 9.1e-05 | 9.1e-05 | 0.0 | 0.00 -Modify | 0.02347 | 0.02347 | 0.02347 | 0.0 | 1.08 -Other | | 0.01094 | | | 0.50 - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 19911 ave 19911 max 19911 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 2.12688e+06 ave 2.12688e+06 max 2.12688e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 2126875 -Ave neighs/atom = 66.4648 -Neighbor list builds = 3 -Dangerous builds = 0 -Total wall time: 0:00:02 diff --git a/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-on.4 b/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-on.4 deleted file mode 100644 index f0fdf66193..0000000000 --- a/examples/kim/log.06Feb2019.in.kim.lj.lmp.newton-on.4 +++ /dev/null @@ -1,55 +0,0 @@ -LAMMPS (1 Feb 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -Lattice spacing in x,y,z = 4.43 4.43 4.43 -Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) - 1 by 2 by 2 MPI processor grid -Created 32000 atoms - Time spent = 0.000919 secs -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 8.45 - ghost atom cutoff = 8.45 - binsize = 4.225, bins = 21 21 21 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair lj/cut, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Setting up Verlet run ... - Unit style : metal - Current step : 0 - Time step : 0.001 -Per MPI rank memory allocation (min/avg/max) = 7.632 | 7.632 | 7.632 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 200 6290.8194 0 7118.0584 129712.25 - 100 95.179725 6718.814 0 7112.496 133346.59 -Loop time of 0.63515 on 4 procs for 100 steps with 32000 atoms - -Performance: 13.603 ns/day, 1.764 hours/ns, 157.443 timesteps/s -99.8% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.55365 | 0.5566 | 0.55868 | 0.2 | 87.63 -Neigh | 0.041495 | 0.0418 | 0.04211 | 0.1 | 6.58 -Comm | 0.019086 | 0.021075 | 0.023898 | 1.2 | 3.32 -Output | 4.4e-05 | 5.025e-05 | 6e-05 | 0.0 | 0.01 -Modify | 0.009315 | 0.0093595 | 0.009422 | 0.0 | 1.47 -Other | | 0.006263 | | | 0.99 - -Nlocal: 8000 ave 8018 max 7967 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -Nghost: 9131 ave 9164 max 9113 min -Histogram: 2 0 0 1 0 0 0 0 0 1 -Neighs: 531719 ave 533273 max 529395 min -Histogram: 1 0 0 0 1 0 0 0 0 2 - -Total # of neighbors = 2126875 -Ave neighs/atom = 66.4648 -Neighbor list builds = 3 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/kim/log.06Feb2019.in.kim.lj.newton-off.1 b/examples/kim/log.06Feb2019.in.kim.lj.newton-off.1 deleted file mode 100644 index 0ab258fe0d..0000000000 --- a/examples/kim/log.06Feb2019.in.kim.lj.newton-off.1 +++ /dev/null @@ -1,59 +0,0 @@ -LAMMPS (1 Feb 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -Lattice spacing in x,y,z = 4.43 4.43 4.43 -Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) - 1 by 1 by 1 MPI processor grid -Created 32000 atoms - Time spent = 0.003446 secs -WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) -WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 8.45 - ghost atom cutoff = 8.45 - binsize = 4.225, bins = 21 21 21 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair kim, perpetual - attributes: full, newton off, cut 8.45 - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Setting up Verlet run ... - Unit style : metal - Current step : 0 - Time step : 0.001 -Per MPI rank memory allocation (min/avg/max) = 28.51 | 28.51 | 28.51 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 200 6290.8194 0 7118.0584 129712.25 - 100 95.179725 6718.814 0 7112.496 133346.59 -Loop time of 3.01669 on 1 procs for 100 steps with 32000 atoms - -Performance: 2.864 ns/day, 8.380 hours/ns, 33.149 timesteps/s -99.8% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 2.6562 | 2.6562 | 2.6562 | 0.0 | 88.05 -Neigh | 0.31903 | 0.31903 | 0.31903 | 0.0 | 10.58 -Comm | 0.00634 | 0.00634 | 0.00634 | 0.0 | 0.21 -Output | 9.1e-05 | 9.1e-05 | 9.1e-05 | 0.0 | 0.00 -Modify | 0.024723 | 0.024723 | 0.024723 | 0.0 | 0.82 -Other | | 0.01032 | | | 0.34 - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 19911 ave 19911 max 19911 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 4.25375e+06 ave 4.25375e+06 max 4.25375e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 4253750 -Ave neighs/atom = 132.93 -Neighbor list builds = 3 -Dangerous builds = 0 -Total wall time: 0:00:03 diff --git a/examples/kim/log.06Feb2019.in.kim.lj.newton-off.4 b/examples/kim/log.06Feb2019.in.kim.lj.newton-off.4 deleted file mode 100644 index c17ea6afb7..0000000000 --- a/examples/kim/log.06Feb2019.in.kim.lj.newton-off.4 +++ /dev/null @@ -1,65 +0,0 @@ -LAMMPS (1 Feb 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -Lattice spacing in x,y,z = 4.43 4.43 4.43 -Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) - 1 by 2 by 2 MPI processor grid -Created 32000 atoms - Time spent = 0.000921 secs -WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) -WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) -WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) -WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) -WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) -WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) -WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) -WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 8.45 - ghost atom cutoff = 8.45 - binsize = 4.225, bins = 21 21 21 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair kim, perpetual - attributes: full, newton off, cut 8.45 - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Setting up Verlet run ... - Unit style : metal - Current step : 0 - Time step : 0.001 -Per MPI rank memory allocation (min/avg/max) = 10.05 | 10.05 | 10.05 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 200 6290.8194 0 7118.0584 129712.25 - 100 95.179725 6718.814 0 7112.496 133346.59 -Loop time of 0.890192 on 4 procs for 100 steps with 32000 atoms - -Performance: 9.706 ns/day, 2.473 hours/ns, 112.335 timesteps/s -99.7% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.77867 | 0.77906 | 0.7794 | 0.0 | 87.52 -Neigh | 0.087831 | 0.088176 | 0.088805 | 0.1 | 9.91 -Comm | 0.006358 | 0.0065898 | 0.006815 | 0.3 | 0.74 -Output | 4.9e-05 | 5.975e-05 | 6.8e-05 | 0.0 | 0.01 -Modify | 0.010265 | 0.010429 | 0.010678 | 0.2 | 1.17 -Other | | 0.005874 | | | 0.66 - -Nlocal: 8000 ave 8018 max 7967 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -Nghost: 9131 ave 9164 max 9113 min -Histogram: 2 0 0 1 0 0 0 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 1.06344e+06 ave 1.06594e+06 max 1.05881e+06 min -Histogram: 1 0 0 0 0 0 1 0 0 2 - -Total # of neighbors = 4253750 -Ave neighs/atom = 132.93 -Neighbor list builds = 3 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/kim/log.06Feb2019.in.kim.lj.newton-on.1 b/examples/kim/log.06Feb2019.in.kim.lj.newton-on.1 deleted file mode 100644 index 59d018e12a..0000000000 --- a/examples/kim/log.06Feb2019.in.kim.lj.newton-on.1 +++ /dev/null @@ -1,59 +0,0 @@ -LAMMPS (1 Feb 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -Lattice spacing in x,y,z = 4.43 4.43 4.43 -Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) - 1 by 1 by 1 MPI processor grid -Created 32000 atoms - Time spent = 0.003089 secs -WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) -WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 8.45 - ghost atom cutoff = 8.45 - binsize = 4.225, bins = 21 21 21 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair kim, perpetual - attributes: full, newton off, cut 8.45 - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Setting up Verlet run ... - Unit style : metal - Current step : 0 - Time step : 0.001 -Per MPI rank memory allocation (min/avg/max) = 28.12 | 28.12 | 28.12 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 200 6290.8194 0 7118.0584 129712.25 - 100 95.179725 6718.814 0 7112.496 133346.59 -Loop time of 3.05849 on 1 procs for 100 steps with 32000 atoms - -Performance: 2.825 ns/day, 8.496 hours/ns, 32.696 timesteps/s -99.6% CPU use with 1 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 2.6786 | 2.6786 | 2.6786 | 0.0 | 87.58 -Neigh | 0.33105 | 0.33105 | 0.33105 | 0.0 | 10.82 -Comm | 0.012602 | 0.012602 | 0.012602 | 0.0 | 0.41 -Output | 9.5e-05 | 9.5e-05 | 9.5e-05 | 0.0 | 0.00 -Modify | 0.024858 | 0.024858 | 0.024858 | 0.0 | 0.81 -Other | | 0.01132 | | | 0.37 - -Nlocal: 32000 ave 32000 max 32000 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 19911 ave 19911 max 19911 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 4.25375e+06 ave 4.25375e+06 max 4.25375e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 4253750 -Ave neighs/atom = 132.93 -Neighbor list builds = 3 -Dangerous builds = 0 -Total wall time: 0:00:03 diff --git a/examples/kim/log.06Feb2019.in.kim.lj.newton-on.4 b/examples/kim/log.06Feb2019.in.kim.lj.newton-on.4 deleted file mode 100644 index da8c9f0faa..0000000000 --- a/examples/kim/log.06Feb2019.in.kim.lj.newton-on.4 +++ /dev/null @@ -1,65 +0,0 @@ -LAMMPS (1 Feb 2019) -OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:87) - using 1 OpenMP thread(s) per MPI task -Lattice spacing in x,y,z = 4.43 4.43 4.43 -Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) - 1 by 2 by 2 MPI processor grid -Created 32000 atoms - Time spent = 0.000893 secs -WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) -WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) -WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) -WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) -WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) -WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) -WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1097) -WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1102) -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 8.45 - ghost atom cutoff = 8.45 - binsize = 4.225, bins = 21 21 21 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair kim, perpetual - attributes: full, newton off, cut 8.45 - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard -Setting up Verlet run ... - Unit style : metal - Current step : 0 - Time step : 0.001 -Per MPI rank memory allocation (min/avg/max) = 9.789 | 9.789 | 9.789 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 200 6290.8194 0 7118.0584 129712.25 - 100 95.179725 6718.814 0 7112.496 133346.59 -Loop time of 0.903182 on 4 procs for 100 steps with 32000 atoms - -Performance: 9.566 ns/day, 2.509 hours/ns, 110.720 timesteps/s -99.6% CPU use with 4 MPI tasks x 1 OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.76173 | 0.76349 | 0.76597 | 0.2 | 84.53 -Neigh | 0.088773 | 0.088938 | 0.089074 | 0.0 | 9.85 -Comm | 0.032018 | 0.03452 | 0.03638 | 0.9 | 3.82 -Output | 4e-05 | 4.425e-05 | 5.2e-05 | 0.0 | 0.00 -Modify | 0.009278 | 0.0093917 | 0.009528 | 0.1 | 1.04 -Other | | 0.006797 | | | 0.75 - -Nlocal: 8000 ave 8018 max 7967 min -Histogram: 1 0 0 0 0 0 1 0 0 2 -Nghost: 9131 ave 9164 max 9113 min -Histogram: 2 0 0 1 0 0 0 0 0 1 -Neighs: 0 ave 0 max 0 min -Histogram: 4 0 0 0 0 0 0 0 0 0 -FullNghs: 1.06344e+06 ave 1.06594e+06 max 1.05881e+06 min -Histogram: 1 0 0 0 0 0 1 0 0 2 - -Total # of neighbors = 4253750 -Ave neighs/atom = 132.93 -Neighbor list builds = 3 -Dangerous builds = 0 -Total wall time: 0:00:00 diff --git a/examples/kim/log.22Mar2019.query.g++.1 b/examples/kim/log.22Mar2019.query.g++.1 deleted file mode 100644 index 034bb13bba..0000000000 --- a/examples/kim/log.22Mar2019.query.g++.1 +++ /dev/null @@ -1,34 +0,0 @@ -LAMMPS (28 Feb 2019) - -# example for performing a query to the OpenKIM test database to retrieve -# a parameter to be used in the input. here it requests the aluminium -# lattice constant for a specific test used for a specific model and then -# assigns it to the variable 'latconst' - -units metal -info variables out log - -Info-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info -Printed on Fri Mar 22 20:00:56 2019 - - -Variable information: - -Info-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info - -kim_query latconst get_test_result test=TE_156715955670 species=["Al"] model=MO_800509458712 prop=structure-cubic-crystal-npt keys=["a"] units=["angstrom"] -info variables out log - -Info-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info -Printed on Fri Mar 22 20:00:57 2019 - - -Variable information: -Variable[ 0]: latconst , style = string , def = 4.03208274841 - -Info-Info-Info-Info-Info-Info-Info-Info-Info-Info-Info - -lattice fcc ${latconst} -lattice fcc 4.03208274841 -Lattice spacing in x,y,z = 4.03208 4.03208 4.03208 -Total wall time: 0:00:00 diff --git a/examples/kim/log.7Aug19.in.kim-ex.melt.clang.1 b/examples/kim/log.7Aug19.in.kim-ex.melt.clang.1 new file mode 100644 index 0000000000..17fa1bc534 --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-ex.melt.clang.1 @@ -0,0 +1,107 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the example models provided with +# the kim-api package are installed. see the ./lib/kim/README or +# ./lib/kim/Install.py files for details on how to install these +# example models. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init LennardJones_Ar real +#=== BEGIN kim-init ========================================== +units real +#=== END kim-init ============================================ + + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.004321 secs + +kim_interactions Ar +#=== BEGIN kim_interactions ================================== +pair_style kim LennardJones_Ar +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979) +pair_coeff * * Ar +#=== END kim_interactions ==================================== + + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.45 + ghost atom cutoff = 8.45 + binsize = 4.225, bins = 21 21 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 8.45 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 28.12 | 28.12 | 28.12 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 145069.63 0 164146.22 128015.94 + 100 95.179703 154939.42 0 164017.94 131602.75 +Loop time of 3.48256 on 1 procs for 100 steps with 32000 atoms + +Performance: 2.481 ns/day, 9.674 hours/ns, 28.715 timesteps/s +98.3% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.0502 | 3.0502 | 3.0502 | 0.0 | 87.59 +Neigh | 0.3646 | 0.3646 | 0.3646 | 0.0 | 10.47 +Comm | 0.01783 | 0.01783 | 0.01783 | 0.0 | 0.51 +Output | 6.8e-05 | 6.8e-05 | 6.8e-05 | 0.0 | 0.00 +Modify | 0.034349 | 0.034349 | 0.034349 | 0.0 | 0.99 +Other | | 0.01547 | | | 0.44 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 19911 ave 19911 max 19911 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 4.25375e+06 ave 4.25375e+06 max 4.25375e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 4253750 +Ave neighs/atom = 132.93 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:03 diff --git a/examples/kim/log.7Aug19.in.kim-ex.melt.clang.4 b/examples/kim/log.7Aug19.in.kim-ex.melt.clang.4 new file mode 100644 index 0000000000..8e076815fc --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-ex.melt.clang.4 @@ -0,0 +1,113 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the example models provided with +# the kim-api package are installed. see the ./lib/kim/README or +# ./lib/kim/Install.py files for details on how to install these +# example models. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init LennardJones_Ar real +#=== BEGIN kim-init ========================================== +units real +#=== END kim-init ============================================ + + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.000989 secs + +kim_interactions Ar +#=== BEGIN kim_interactions ================================== +pair_style kim LennardJones_Ar +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979) +pair_coeff * * Ar +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979) +#=== END kim_interactions ==================================== + + +mass 1 39.95 +velocity all create 200.0 232345 loop geom +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979) +WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974) +WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979) + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.45 + ghost atom cutoff = 8.45 + binsize = 4.225, bins = 21 21 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 8.45 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 9.791 | 9.791 | 9.791 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 145069.63 0 164146.22 128015.94 + 100 95.179703 154939.42 0 164017.94 131602.75 +Loop time of 0.924494 on 4 procs for 100 steps with 32000 atoms + +Performance: 9.346 ns/day, 2.568 hours/ns, 108.167 timesteps/s +99.6% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.76434 | 0.76847 | 0.77207 | 0.3 | 83.12 +Neigh | 0.09089 | 0.094446 | 0.099911 | 1.1 | 10.22 +Comm | 0.038599 | 0.044759 | 0.051381 | 2.1 | 4.84 +Output | 3.5e-05 | 4e-05 | 4.9e-05 | 0.0 | 0.00 +Modify | 0.009396 | 0.009685 | 0.009941 | 0.2 | 1.05 +Other | | 0.00709 | | | 0.77 + +Nlocal: 8000 ave 8018 max 7967 min +Histogram: 1 0 0 0 0 0 1 0 0 2 +Nghost: 9131 ave 9164 max 9113 min +Histogram: 2 0 0 1 0 0 0 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 1.06344e+06 ave 1.06594e+06 max 1.05881e+06 min +Histogram: 1 0 0 0 0 0 1 0 0 2 + +Total # of neighbors = 4253750 +Ave neighs/atom = 132.93 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.1 b/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.1 new file mode 100644 index 0000000000..1ca44c98ef --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.1 @@ -0,0 +1,124 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the KIM Portable Model (PM) +# SW_StillingerWeber_1985_Si__MO_405512056662_005 +# is installed. This can be done with the command +# kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# Or, see https://openkim.org/doc/obtaining-models for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 real +#=== BEGIN kim-init ========================================== +units real +#=== END kim-init ============================================ + +kim_query a0 get_lattice_constant_cubic crystal=["fcc"] species=["Si"] units=["angstrom"] +#=== BEGIN kim-query ========================================= +variable a0 string 4.146581932902336 +#=== END kim-query =========================================== + + +lattice fcc ${a0} +lattice fcc 4.146581932902336 +Lattice spacing in x,y,z = 4.14658 4.14658 4.14658 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (82.9316 82.9316 82.9316) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.005415 secs + +kim_interactions Si +#=== BEGIN kim_interactions ================================== +pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005 +pair_coeff * * Si +#=== END kim_interactions ==================================== + + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.07118 + ghost atom cutoff = 4.07118 + binsize = 2.03559, bins = 41 41 41 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 4.07118 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 10.36 | 10.36 | 10.36 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 -126084.25 0 -107007.66 1528.8768 + 100 94.450495 -116016.03 0 -107007.07 2282.2685 +Loop time of 74.6055 on 1 procs for 100 steps with 32000 atoms + +Performance: 0.116 ns/day, 207.238 hours/ns, 1.340 timesteps/s +98.6% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 74.446 | 74.446 | 74.446 | 0.0 | 99.79 +Neigh | 0.096611 | 0.096611 | 0.096611 | 0.0 | 0.13 +Comm | 0.014594 | 0.014594 | 0.014594 | 0.0 | 0.02 +Output | 7.9e-05 | 7.9e-05 | 7.9e-05 | 0.0 | 0.00 +Modify | 0.03454 | 0.03454 | 0.03454 | 0.0 | 0.05 +Other | | 0.01396 | | | 0.02 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 9667 ave 9667 max 9667 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 450192 ave 450192 max 450192 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 450192 +Ave neighs/atom = 14.0685 +Neighbor list builds = 3 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:01:16 diff --git a/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.4 b/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.4 new file mode 100644 index 0000000000..8c4148ce15 --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.4 @@ -0,0 +1,124 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the KIM Portable Model (PM) +# SW_StillingerWeber_1985_Si__MO_405512056662_005 +# is installed. This can be done with the command +# kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# Or, see https://openkim.org/doc/obtaining-models for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 real +#=== BEGIN kim-init ========================================== +units real +#=== END kim-init ============================================ + +kim_query a0 get_lattice_constant_cubic crystal=["fcc"] species=["Si"] units=["angstrom"] +#=== BEGIN kim-query ========================================= +variable a0 string 4.146581932902336 +#=== END kim-query =========================================== + + +lattice fcc ${a0} +lattice fcc 4.146581932902336 +Lattice spacing in x,y,z = 4.14658 4.14658 4.14658 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (82.9316 82.9316 82.9316) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.000946 secs + +kim_interactions Si +#=== BEGIN kim_interactions ================================== +pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005 +pair_coeff * * Si +#=== END kim_interactions ==================================== + + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.07118 + ghost atom cutoff = 4.07118 + binsize = 2.03559, bins = 41 41 41 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 4.07118 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 3.489 | 3.489 | 3.489 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 -126084.25 0 -107007.66 1528.8768 + 100 94.450495 -116016.03 0 -107007.07 2282.2685 +Loop time of 19.0792 on 4 procs for 100 steps with 32000 atoms + +Performance: 0.453 ns/day, 52.998 hours/ns, 5.241 timesteps/s +99.4% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 18.78 | 18.855 | 18.937 | 1.5 | 98.83 +Neigh | 0.026047 | 0.026274 | 0.0266 | 0.1 | 0.14 +Comm | 0.09039 | 0.17196 | 0.24675 | 15.9 | 0.90 +Output | 3.9e-05 | 4.975e-05 | 6.1e-05 | 0.0 | 0.00 +Modify | 0.015667 | 0.015819 | 0.016008 | 0.1 | 0.08 +Other | | 0.01008 | | | 0.05 + +Nlocal: 8000 ave 8029 max 7968 min +Histogram: 1 1 0 0 0 0 0 0 0 2 +Nghost: 4259 ave 4303 max 4202 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 112548 ave 113091 max 111995 min +Histogram: 1 0 0 1 0 0 0 1 0 1 + +Total # of neighbors = 450192 +Ave neighs/atom = 14.0685 +Neighbor list builds = 3 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:20 diff --git a/examples/kim/log.7Aug19.in.kim-pm.melt.clang.1 b/examples/kim/log.7Aug19.in.kim-pm.melt.clang.1 new file mode 100644 index 0000000000..f5845d7fc4 --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-pm.melt.clang.1 @@ -0,0 +1,118 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the KIM Portable Model (PM) +# SW_StillingerWeber_1985_Si__MO_405512056662_005 +# is installed. This can be done with the command +# kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# Or, see https://openkim.org/doc/obtaining-models for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 real +#=== BEGIN kim-init ========================================== +units real +#=== END kim-init ============================================ + + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.003591 secs + +kim_interactions Si +#=== BEGIN kim_interactions ================================== +pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005 +pair_coeff * * Si +#=== END kim_interactions ==================================== + + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.07118 + ghost atom cutoff = 4.07118 + binsize = 2.03559, bins = 44 44 44 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 4.07118 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 -85249.847 0 -66173.259 -33302.387 + 100 253.43357 -90346.68 0 -66173.441 -14888.698 +Loop time of 74.248 on 1 procs for 100 steps with 32000 atoms + +Performance: 0.116 ns/day, 206.244 hours/ns, 1.347 timesteps/s +98.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 74.118 | 74.118 | 74.118 | 0.0 | 99.83 +Neigh | 0.069623 | 0.069623 | 0.069623 | 0.0 | 0.09 +Comm | 0.0137 | 0.0137 | 0.0137 | 0.0 | 0.02 +Output | 7.6e-05 | 7.6e-05 | 7.6e-05 | 0.0 | 0.00 +Modify | 0.031883 | 0.031883 | 0.031883 | 0.0 | 0.04 +Other | | 0.01433 | | | 0.02 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 7760 ave 7760 max 7760 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 402352 ave 402352 max 402352 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 402352 +Ave neighs/atom = 12.5735 +Neighbor list builds = 4 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:01:14 diff --git a/examples/kim/log.7Aug19.in.kim-pm.melt.clang.4 b/examples/kim/log.7Aug19.in.kim-pm.melt.clang.4 new file mode 100644 index 0000000000..0b4632b999 --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-pm.melt.clang.4 @@ -0,0 +1,118 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the KIM Portable Model (PM) +# SW_StillingerWeber_1985_Si__MO_405512056662_005 +# is installed. This can be done with the command +# kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# Or, see https://openkim.org/doc/obtaining-models for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 real +#=== BEGIN kim-init ========================================== +units real +#=== END kim-init ============================================ + + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.000997 secs + +kim_interactions Si +#=== BEGIN kim_interactions ================================== +pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005 +pair_coeff * * Si +#=== END kim_interactions ==================================== + + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.07118 + ghost atom cutoff = 4.07118 + binsize = 2.03559, bins = 44 44 44 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair kim, perpetual + attributes: full, newton off, cut 4.07118 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 3.517 | 3.517 | 3.517 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 -85249.847 0 -66173.259 -33302.387 + 100 253.43357 -90346.68 0 -66173.441 -14888.698 +Loop time of 19.0287 on 4 procs for 100 steps with 32000 atoms + +Performance: 0.454 ns/day, 52.857 hours/ns, 5.255 timesteps/s +99.1% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 18.81 | 18.838 | 18.883 | 0.6 | 99.00 +Neigh | 0.018598 | 0.01914 | 0.020732 | 0.7 | 0.10 +Comm | 0.10341 | 0.1475 | 0.17393 | 7.1 | 0.78 +Output | 6e-05 | 6.225e-05 | 6.7e-05 | 0.0 | 0.00 +Modify | 0.014839 | 0.014925 | 0.015047 | 0.1 | 0.08 +Other | | 0.008997 | | | 0.05 + +Nlocal: 8000 ave 8014 max 7988 min +Histogram: 1 1 0 0 0 0 1 0 0 1 +Nghost: 3374.75 ave 3389 max 3361 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 100588 ave 100856 max 100392 min +Histogram: 1 0 1 0 1 0 0 0 0 1 + +Total # of neighbors = 402352 +Ave neighs/atom = 12.5735 +Neighbor list builds = 4 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:19 diff --git a/examples/kim/log.7Aug19.in.kim-sm.melt.clang.1 b/examples/kim/log.7Aug19.in.kim-sm.melt.clang.1 new file mode 100644 index 0000000000..1b77e58a3a --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-sm.melt.clang.1 @@ -0,0 +1,71 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the KIM Simulator Model (PM) +# Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 +# is installed. This can be done with the command +# kim-api-collections-management install user Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# See https://openkim.org/doc/obtaining-models for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real +#=== BEGIN kim-init ========================================== +# Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 +# For Simulator : LAMMPS 28 Feb 2019 +# Running on : LAMMPS 7 Aug 2019 +# +units real +atom_style charge +neigh_modify one 4000 +#=== END kim-init ============================================ + + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.003447 secs + +kim_interactions O +#=== BEGIN kim_interactions ================================== +pair_style reax/c /var/tmp/kim-simulator-model-parameter-file-directory-6Acs1QDbXgBx/lmp_control safezone 2.0 mincap 100 +ERROR: Unrecognized pair style 'reax/c' is part of the USER-REAXC package which is not enabled in this LAMMPS binary. (../force.cpp:262) +Last command: pair_style reax/c /var/tmp/kim-simulator-model-parameter-file-directory-6Acs1QDbXgBx/lmp_control safezone 2.0 mincap 100 +-------------------------------------------------------------------------- +Primary job terminated normally, but 1 process returned +a non-zero exit code. Per user-direction, the job has been aborted. +-------------------------------------------------------------------------- +-------------------------------------------------------------------------- +mpirun detected that one or more processes exited with non-zero status, thus causing +the job to be terminated. The first process to do so was: + + Process name: [[33054,1],0] + Exit code: 1 +-------------------------------------------------------------------------- diff --git a/examples/kim/log.7Aug19.in.kim-sm.melt.clang.4 b/examples/kim/log.7Aug19.in.kim-sm.melt.clang.4 new file mode 100644 index 0000000000..72b62beffb --- /dev/null +++ b/examples/kim/log.7Aug19.in.kim-sm.melt.clang.4 @@ -0,0 +1,60 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt +# +# This example requires that the KIM Simulator Model (PM) +# Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 +# is installed. This can be done with the command +# kim-api-collections-management install user Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 +# If this command does not work, you may need to setup your PATH to find the utility. +# If you installed the kim-api using the LAMMPS CMake build, you can do the following +# (where the current working directory is assumed to be the LAMMPS build directory) +# source ./kim_build-prefix/bin/kim-api-activate +# If you installed the kim-api using the LAMMPS Make build, you can do the following +# (where the current working directory is assumed to be the LAMMPS src directory) +# source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate +# (where you should relplace X.Y.Z with the appropriate kim-api version number). +# +# See https://openkim.org/doc/obtaining-models for alternative options. +# + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real +#=== BEGIN kim-init ========================================== +# Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 +# For Simulator : LAMMPS 28 Feb 2019 +# Running on : LAMMPS 7 Aug 2019 +# +units real +atom_style charge +neigh_modify one 4000 +#=== END kim-init ============================================ + + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.001307 secs + +kim_interactions O +#=== BEGIN kim_interactions ================================== +pair_style reax/c /var/tmp/kim-simulator-model-parameter-file-directory-6tmKtZEXzhgv/lmp_control safezone 2.0 mincap 100 +ERROR: Unrecognized pair style 'reax/c' is part of the USER-REAXC package which is not enabled in this LAMMPS binary. (../force.cpp:262) +Last command: pair_style reax/c /var/tmp/kim-simulator-model-parameter-file-directory-6tmKtZEXzhgv/lmp_control safezone 2.0 mincap 100 diff --git a/examples/kim/log.7Aug19.in.lammps.melt.clang.1 b/examples/kim/log.7Aug19.in.lammps.melt.clang.1 new file mode 100644 index 0000000000..f697504777 --- /dev/null +++ b/examples/kim/log.7Aug19.in.lammps.melt.clang.1 @@ -0,0 +1,92 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +units real + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.003037 secs + +pair_style lj/cut 8.1500 +pair_coeff 1 1 0.0104 3.4000 + +#pair_style kim LennardJones_Ar +#pair_coeff * * Ar + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.45 + ghost atom cutoff = 8.45 + binsize = 4.225, bins = 21 21 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 19.23 | 19.23 | 19.23 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 6290.8194 0 25367.408 6750.7421 + 100 98.747096 15900.676 0 25319.465 10184.453 +Loop time of 2.43768 on 1 procs for 100 steps with 32000 atoms + +Performance: 3.544 ns/day, 6.771 hours/ns, 41.023 timesteps/s +97.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.1895 | 2.1895 | 2.1895 | 0.0 | 89.82 +Neigh | 0.17546 | 0.17546 | 0.17546 | 0.0 | 7.20 +Comm | 0.021001 | 0.021001 | 0.021001 | 0.0 | 0.86 +Output | 7.9e-05 | 7.9e-05 | 7.9e-05 | 0.0 | 0.00 +Modify | 0.034253 | 0.034253 | 0.034253 | 0.0 | 1.41 +Other | | 0.01735 | | | 0.71 + +Nlocal: 32000 ave 32000 max 32000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 19911 ave 19911 max 19911 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 1.96027e+06 ave 1.96027e+06 max 1.96027e+06 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 1960266 +Ave neighs/atom = 61.2583 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:02 diff --git a/examples/kim/log.7Aug19.in.lammps.melt.clang.4 b/examples/kim/log.7Aug19.in.lammps.melt.clang.4 new file mode 100644 index 0000000000..2d25348b06 --- /dev/null +++ b/examples/kim/log.7Aug19.in.lammps.melt.clang.4 @@ -0,0 +1,92 @@ +LAMMPS (7 Aug 2019) +# 3d Lennard-Jones melt + +variable x index 1 +variable y index 1 +variable z index 1 + +variable xx equal 20*$x +variable xx equal 20*1 +variable yy equal 20*$y +variable yy equal 20*1 +variable zz equal 20*$z +variable zz equal 20*1 + +units real + +lattice fcc 4.4300 +Lattice spacing in x,y,z = 4.43 4.43 4.43 +region box block 0 ${xx} 0 ${yy} 0 ${zz} +region box block 0 20 0 ${yy} 0 ${zz} +region box block 0 20 0 20 0 ${zz} +region box block 0 20 0 20 0 20 +create_box 1 box +Created orthogonal box = (0 0 0) to (88.6 88.6 88.6) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 32000 atoms + create_atoms CPU = 0.001194 secs + +pair_style lj/cut 8.1500 +pair_coeff 1 1 0.0104 3.4000 + +#pair_style kim LennardJones_Ar +#pair_coeff * * Ar + +mass 1 39.95 +velocity all create 200.0 232345 loop geom + +neighbor 0.3 bin +neigh_modify delay 0 every 1 check yes + +fix 1 all nve +#fix 1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0 + +run 100 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 8.45 + ghost atom cutoff = 8.45 + binsize = 4.225, bins = 21 21 21 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Setting up Verlet run ... + Unit style : real + Current step : 0 + Time step : 1 +Per MPI rank memory allocation (min/avg/max) = 7.633 | 7.633 | 7.633 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 200 6290.8194 0 25367.408 6750.7421 + 100 98.747096 15900.676 0 25319.465 10184.453 +Loop time of 0.726239 on 4 procs for 100 steps with 32000 atoms + +Performance: 11.897 ns/day, 2.017 hours/ns, 137.696 timesteps/s +98.7% CPU use with 4 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.57617 | 0.5835 | 0.59084 | 0.9 | 80.34 +Neigh | 0.046682 | 0.047783 | 0.048641 | 0.3 | 6.58 +Comm | 0.065469 | 0.071509 | 0.07899 | 2.3 | 9.85 +Output | 3.9e-05 | 4.6e-05 | 6.1e-05 | 0.0 | 0.01 +Modify | 0.013205 | 0.01363 | 0.014044 | 0.3 | 1.88 +Other | | 0.009775 | | | 1.35 + +Nlocal: 8000 ave 8012 max 7989 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Nghost: 9131 ave 9142 max 9119 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Neighs: 490066 ave 491443 max 489273 min +Histogram: 2 0 0 0 1 0 0 0 0 1 + +Total # of neighbors = 1960266 +Ave neighs/atom = 61.2583 +Neighbor list builds = 3 +Dangerous builds = 0 +Total wall time: 0:00:00 diff --git a/examples/steinhardt/in.bcc b/examples/steinhardt/in.bcc new file mode 100644 index 0000000000..a0348fdcd9 --- /dev/null +++ b/examples/steinhardt/in.bcc @@ -0,0 +1,91 @@ +# Steinhardt-Nelson bond orientational order parameters for BCC + +variable rcut equal 3.0 + +boundary p p p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice bcc 1.0 +region box block 0 3 0 3 0 3 +create_box 1 box +create_atoms 1 box + +mass 1 1.0 + +# LJ potentials + +pair_style lj/cut ${rcut} +pair_coeff * * 1.0 1.0 ${rcut} + +# 14 neighbors, perfect crystal + +compute qlwlhat all orientorder/atom degrees 6 2 4 6 8 10 12 nnn 14 wl/hat yes +compute avql all reduce ave c_qlwlhat[1] c_qlwlhat[2] c_qlwlhat[3] c_qlwlhat[4] c_qlwlhat[5] c_qlwlhat[6] +compute avwlhat all reduce ave c_qlwlhat[7] c_qlwlhat[8] c_qlwlhat[9] c_qlwlhat[10] c_qlwlhat[11] c_qlwlhat[12] + +thermo_style custom step temp epair etotal c_avql[*] c_avwlhat[*] + +run 0 + +# check Q_l values + +print " " +print "*******************************************************************" +print " " +print "Comparison with reference values of Q_l " +print " [Table I in W. Mickel, S. C. Kapfer," +print " G. E. Schroeder-Turkand, K. Mecke, " +print " J. Chem. Phys. 138, 044501 (2013).]" +print " " + +variable q2ref equal 0.0 +variable q4ref equal 0.036 +variable q6ref equal 0.511 +variable q8ref equal 0.429 +variable q10ref equal 0.195 +variable q12ref equal 0.405 + +variable q2 equal c_avql[1] +variable q4 equal c_avql[2] +variable q6 equal c_avql[3] +variable q8 equal c_avql[4] +variable q10 equal c_avql[5] +variable q12 equal c_avql[6] + +print "q2 = $(v_q2:%10.6f) delta = $(v_q2-v_q2ref:%10.4f)" +print "q4 = $(v_q4:%10.6f) delta = $(v_q4-v_q4ref:%10.4f)" +print "q6 = $(v_q6:%10.6f) delta = $(v_q6-v_q6ref:%10.4f)" +print "q8 = $(v_q8:%10.6f) delta = $(v_q8-v_q8ref:%10.4f)" +print "q10 = $(v_q10:%10.6f) delta = $(v_q10-v_q10ref:%10.4f)" +print "q12 = $(v_q12:%10.6f) delta = $(v_q12-v_q12ref:%10.4f)" + +# check W_l_hat values + +print " " +print "Comparison with reference values of W_l_hat" +print " [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, " +print " Phys. Rev. B 28, 784 (1983).]" +print " " + +variable w4hatref equal 0.159317 +variable w6hatref equal 0.013161 +variable w8hatref equal -0.058455 +variable w10hatref equal -0.090130 + +variable w4hat equal c_avwlhat[2] +variable w6hat equal c_avwlhat[3] +variable w8hat equal c_avwlhat[4] +variable w10hat equal c_avwlhat[5] + +print "w4hat = $(v_w4hat:%10.6f) delta = $(v_w4hat-v_w4hatref:%10.6f)" +print "w6hat = $(v_w6hat:%10.6f) delta = $(v_w6hat-v_w6hatref:%10.6f)" +print "w8hat = $(v_w8hat:%10.6f) delta = $(v_w8hat-v_w8hatref:%10.6f)" +print "w10hat = $(v_w10hat:%10.6f) delta = $(v_w10hat-v_w10hatref:%10.6f)" +print " " +print "*******************************************************************" +print " " diff --git a/examples/steinhardt/in.fcc b/examples/steinhardt/in.fcc new file mode 100644 index 0000000000..6d2775d0bb --- /dev/null +++ b/examples/steinhardt/in.fcc @@ -0,0 +1,88 @@ +# Steinhardt-Nelson bond orientational order parameters for FCC + +variable rcut equal 3.0 + +boundary p p p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice fcc 1.0 +region box block 0 3 0 3 0 3 +create_box 1 box +create_atoms 1 box + +mass 1 1.0 + +# LJ potentials + +pair_style lj/cut ${rcut} +pair_coeff * * 1.0 1.0 ${rcut} + +# 12 neighbors, perfect crystal + +compute qlwlhat all orientorder/atom wl/hat yes +compute avql all reduce ave c_qlwlhat[1] c_qlwlhat[2] c_qlwlhat[3] c_qlwlhat[4] c_qlwlhat[5] +compute avwlhat all reduce ave c_qlwlhat[6] c_qlwlhat[7] c_qlwlhat[8] c_qlwlhat[9] c_qlwlhat[10] + +thermo_style custom step temp epair etotal c_avql[*] c_avwlhat[*] + +run 0 + +# check Q_l values + +print " " +print "*******************************************************************" +print " " +print "Comparison with reference values of Q_l " +print " [Table I in W. Mickel, S. C. Kapfer," +print " G. E. Schroeder-Turkand, K. Mecke, " +print " J. Chem. Phys. 138, 044501 (2013).]" +print " " + +variable q4ref equal 0.190 +variable q6ref equal 0.575 +variable q8ref equal 0.404 +variable q10ref equal 0.013 +variable q12ref equal 0.600 + +variable q4 equal c_avql[1] +variable q6 equal c_avql[2] +variable q8 equal c_avql[3] +variable q10 equal c_avql[4] +variable q12 equal c_avql[5] + +print "q4 = $(v_q4:%10.6f) delta = $(v_q4-v_q4ref:%10.4f)" +print "q6 = $(v_q6:%10.6f) delta = $(v_q6-v_q6ref:%10.4f)" +print "q8 = $(v_q8:%10.6f) delta = $(v_q8-v_q8ref:%10.4f)" +print "q10 = $(v_q10:%10.6f) delta = $(v_q10-v_q10ref:%10.4f)" +print "q12 = $(v_q12:%10.6f) delta = $(v_q12-v_q12ref:%10.4f)" + +# check W_l_hat values + +print " " +print "Comparison with reference values of W_l_hat" +print " [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, " +print " Phys. Rev. B 28, 784 (1983).]" +print " " + +variable w4hatref equal -0.159316 +variable w6hatref equal -0.013161 +variable w8hatref equal 0.058454 +variable w10hatref equal -0.090128 + +variable w4hat equal c_avwlhat[1] +variable w6hat equal c_avwlhat[2] +variable w8hat equal c_avwlhat[3] +variable w10hat equal c_avwlhat[4] + +print "w4hat = $(v_w4hat:%10.6f) delta = $(v_w4hat-v_w4hatref:%10.6f)" +print "w6hat = $(v_w6hat:%10.6f) delta = $(v_w6hat-v_w6hatref:%10.6f)" +print "w8hat = $(v_w8hat:%10.6f) delta = $(v_w8hat-v_w8hatref:%10.6f)" +print "w10hat = $(v_w10hat:%10.6f) delta = $(v_w10hat-v_w10hatref:%10.6f)" +print " " +print "*******************************************************************" +print " " diff --git a/examples/steinhardt/in.icos b/examples/steinhardt/in.icos new file mode 100644 index 0000000000..d0d61a902d --- /dev/null +++ b/examples/steinhardt/in.icos @@ -0,0 +1,106 @@ +# Steinhardt-Nelson bond orientational order parameters for icosahedral cluster +# W_6_hat is sensitive to icosohedral order + +variable rcut equal 1.2 # a bit bigger than LJ Rmin +variable rcutred equal 0.75 # a bit bigger than 1/sqrt(2) + +# create a perfect fcc crystallite + +atom_style atomic +boundary s s s +lattice fcc 1.0 # neighbors at LJ Rmin +region box block 0 2 0 2 0 2 +create_box 1 box +create_atoms 1 box +mass 1 1.0 + +region centralatom sphere 1 1 1 0.0 side in +group centralatom region centralatom + +region mysphere sphere 1 1 1 ${rcutred} side out +delete_atoms region mysphere + +# LJ potential + +pair_style lj/cut 100.0 +pair_coeff * * 1.0 1.0 100.0 + +# define output for central atom + +compute qlwlhat all orientorder/atom wl/hat yes cutoff ${rcut} nnn NULL +compute avql centralatom reduce ave c_qlwlhat[1] c_qlwlhat[2] c_qlwlhat[3] c_qlwlhat[4] c_qlwlhat[5] +compute avwlhat centralatom reduce ave c_qlwlhat[6] c_qlwlhat[7] c_qlwlhat[8] c_qlwlhat[9] c_qlwlhat[10] +variable q6 equal c_avql[2] +variable w6hat equal c_avwlhat[2] + +compute mype all pe/atom +compute centralatompe centralatom reduce ave c_mype + +# gently equilibrate the crystallite + +velocity all create 0.001 482748 +fix 1 all nve +neighbor 0.3 bin +neigh_modify every 1 check no delay 0 +timestep 0.003 +thermo_style custom step temp epair etotal c_centralatompe v_q6 v_w6hat +thermo 10 + +run 10 + +# quench to icosehedral cluster + +minimize 1.0e-10 1.0e-6 100 1000 + +# check Q_l values + +print " " +print "*******************************************************************" +print " " +print "Comparison with reference values of Q_l " +print " [Table I in W. Mickel, S. C. Kapfer," +print " G. E. Schroeder-Turkand, K. Mecke, " +print " J. Chem. Phys. 138, 044501 (2013).]" +print " " + +variable q4ref equal 0.0 +variable q6ref equal 0.663 +variable q8ref equal 0.0 +variable q10ref equal 0.363 +variable q12ref equal 0.585 + +variable q4 equal c_avql[1] +variable q6 equal c_avql[2] +variable q8 equal c_avql[3] +variable q10 equal c_avql[4] +variable q12 equal c_avql[5] + +print "q4 = $(v_q4:%10.6f) delta = $(v_q4-v_q4ref:%10.4f)" +print "q6 = $(v_q6:%10.6f) delta = $(v_q6-v_q6ref:%10.4f)" +print "q8 = $(v_q8:%10.6f) delta = $(v_q8-v_q8ref:%10.4f)" +print "q10 = $(v_q10:%10.6f) delta = $(v_q10-v_q10ref:%10.4f)" +print "q12 = $(v_q12:%10.6f) delta = $(v_q12-v_q12ref:%10.4f)" + +# check W_l_hat values + +print " " +print "Comparison with reference values of W_l_hat" +print " [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, " +print " Phys. Rev. B 28, 784 (1983).]" +print " " + +variable w6hatref equal -0.169754 +variable w10hatref equal -0.093967 + +variable w4hat equal c_avwlhat[1] +variable w6hat equal c_avwlhat[2] +variable w8hat equal c_avwlhat[3] +variable w10hat equal c_avwlhat[4] +variable w12hat equal c_avwlhat[5] + +print "w6hat = $(v_w6hat:%10.6f) delta = $(v_w6hat-v_w6hatref:%10.6f)" +print "w10hat = $(v_w10hat:%10.6f) delta = $(v_w10hat-v_w10hatref:%10.6f)" +print " " +print "*******************************************************************" +print " " + diff --git a/examples/steinhardt/log.13Sept18.bcc.g++.1 b/examples/steinhardt/log.13Sept18.bcc.g++.1 new file mode 100644 index 0000000000..b0a82fca90 --- /dev/null +++ b/examples/steinhardt/log.13Sept18.bcc.g++.1 @@ -0,0 +1,176 @@ +LAMMPS (7 Aug 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93) + using 1 OpenMP thread(s) per MPI task +# Steinhardt-Nelson bond orientational order parameters for BCC + +variable rcut equal 3.0 + +boundary p p p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice bcc 1.0 +Lattice spacing in x,y,z = 1.25992 1.25992 1.25992 +region box block 0 3 0 3 0 3 +create_box 1 box +Created orthogonal box = (0 0 0) to (3.77976 3.77976 3.77976) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 54 atoms + create_atoms CPU = 0.000282049 secs + +mass 1 1.0 + +# LJ potentials + +pair_style lj/cut ${rcut} +pair_style lj/cut 3 +pair_coeff * * 1.0 1.0 ${rcut} +pair_coeff * * 1.0 1.0 3 + +# 14 neighbors, perfect crystal + +compute qlwlhat all orientorder/atom degrees 6 2 4 6 8 10 12 nnn 14 wl/hat yes +compute avql all reduce ave c_qlwlhat[1] c_qlwlhat[2] c_qlwlhat[3] c_qlwlhat[4] c_qlwlhat[5] c_qlwlhat[6] +compute avwlhat all reduce ave c_qlwlhat[7] c_qlwlhat[8] c_qlwlhat[9] c_qlwlhat[10] c_qlwlhat[11] c_qlwlhat[12] + +thermo_style custom step temp epair etotal c_avql[*] c_avwlhat[*] + +run 0 +WARNING: No fixes defined, atoms won't move (../verlet.cpp:52) +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 3 3 3 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute orientorder/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.746 | 3.746 | 3.746 Mbytes +Step Temp E_pair TotEng c_avql[1] c_avql[2] c_avql[3] c_avql[4] c_avql[5] c_avql[6] c_avwlhat[1] c_avwlhat[2] c_avwlhat[3] c_avwlhat[4] c_avwlhat[5] c_avwlhat[6] + 0 0 -7.8104466 -7.8104466 8.6570408e-17 0.036369648 0.51068823 0.42932247 0.19519122 0.40479919 0 0.15931737 0.013160601 0.058454791 -0.090130212 -0.049573639 +Loop time of 9.53674e-07 on 1 procs for 0 steps with 54 atoms + +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 9.537e-07 | | |100.00 + +Nlocal: 54 ave 54 max 54 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1187 ave 1187 max 1187 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 4536 ave 4536 max 4536 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 9072 ave 9072 max 9072 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 9072 +Ave neighs/atom = 168 +Neighbor list builds = 0 +Dangerous builds = 0 + +# check Q_l values + +print " " + +print "*******************************************************************" +******************************************************************* +print " " + +print "Comparison with reference values of Q_l " +Comparison with reference values of Q_l +print " [Table I in W. Mickel, S. C. Kapfer," + [Table I in W. Mickel, S. C. Kapfer, +print " G. E. Schroeder-Turkand, K. Mecke, " + G. E. Schroeder-Turkand, K. Mecke, +print " J. Chem. Phys. 138, 044501 (2013).]" + J. Chem. Phys. 138, 044501 (2013).] +print " " + + +variable q2ref equal 0.0 +variable q4ref equal 0.036 +variable q6ref equal 0.511 +variable q8ref equal 0.429 +variable q10ref equal 0.195 +variable q12ref equal 0.405 + +variable q2 equal c_avql[1] +variable q4 equal c_avql[2] +variable q6 equal c_avql[3] +variable q8 equal c_avql[4] +variable q10 equal c_avql[5] +variable q12 equal c_avql[6] + +print "q2 = $(v_q2:%10.6f) delta = $(v_q2-v_q2ref:%10.4f)" +q2 = 0.000000 delta = 0.0000 +print "q4 = $(v_q4:%10.6f) delta = $(v_q4-v_q4ref:%10.4f)" +q4 = 0.036370 delta = 0.0004 +print "q6 = $(v_q6:%10.6f) delta = $(v_q6-v_q6ref:%10.4f)" +q6 = 0.510688 delta = -0.0003 +print "q8 = $(v_q8:%10.6f) delta = $(v_q8-v_q8ref:%10.4f)" +q8 = 0.429322 delta = 0.0003 +print "q10 = $(v_q10:%10.6f) delta = $(v_q10-v_q10ref:%10.4f)" +q10 = 0.195191 delta = 0.0002 +print "q12 = $(v_q12:%10.6f) delta = $(v_q12-v_q12ref:%10.4f)" +q12 = 0.404799 delta = -0.0002 + +# check W_l_hat values + +print " " + +print "Comparison with reference values of W_l_hat" +Comparison with reference values of W_l_hat +print " [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, " + [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, +print " Phys. Rev. B 28, 784 (1983).]" + Phys. Rev. B 28, 784 (1983).] +print " " + + +variable w4hatref equal 0.159317 +variable w6hatref equal 0.013161 +variable w8hatref equal -0.058455 +variable w10hatref equal -0.090130 + +variable w4hat equal c_avwlhat[2] +variable w6hat equal c_avwlhat[3] +variable w8hat equal c_avwlhat[4] +variable w10hat equal c_avwlhat[5] + +print "w4hat = $(v_w4hat:%10.6f) delta = $(v_w4hat-v_w4hatref:%10.6f)" +w4hat = 0.159317 delta = 0.000000 +print "w6hat = $(v_w6hat:%10.6f) delta = $(v_w6hat-v_w6hatref:%10.6f)" +w6hat = 0.013161 delta = -0.000000 +print "w8hat = $(v_w8hat:%10.6f) delta = $(v_w8hat-v_w8hatref:%10.6f)" +w8hat = 0.058455 delta = 0.116910 +print "w10hat = $(v_w10hat:%10.6f) delta = $(v_w10hat-v_w10hatref:%10.6f)" +w10hat = -0.090130 delta = -0.000000 +print " " + +print "*******************************************************************" +******************************************************************* +print " " + +Total wall time: 0:00:00 diff --git a/examples/steinhardt/log.13Sept18.bcc.g++.4 b/examples/steinhardt/log.13Sept18.bcc.g++.4 new file mode 100644 index 0000000000..ee1f0c69c1 --- /dev/null +++ b/examples/steinhardt/log.13Sept18.bcc.g++.4 @@ -0,0 +1,176 @@ +LAMMPS (7 Aug 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93) + using 1 OpenMP thread(s) per MPI task +# Steinhardt-Nelson bond orientational order parameters for BCC + +variable rcut equal 3.0 + +boundary p p p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice bcc 1.0 +Lattice spacing in x,y,z = 1.25992 1.25992 1.25992 +region box block 0 3 0 3 0 3 +create_box 1 box +Created orthogonal box = (0 0 0) to (3.77976 3.77976 3.77976) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 54 atoms + create_atoms CPU = 0.000533104 secs + +mass 1 1.0 + +# LJ potentials + +pair_style lj/cut ${rcut} +pair_style lj/cut 3 +pair_coeff * * 1.0 1.0 ${rcut} +pair_coeff * * 1.0 1.0 3 + +# 14 neighbors, perfect crystal + +compute qlwlhat all orientorder/atom degrees 6 2 4 6 8 10 12 nnn 14 wl/hat yes +compute avql all reduce ave c_qlwlhat[1] c_qlwlhat[2] c_qlwlhat[3] c_qlwlhat[4] c_qlwlhat[5] c_qlwlhat[6] +compute avwlhat all reduce ave c_qlwlhat[7] c_qlwlhat[8] c_qlwlhat[9] c_qlwlhat[10] c_qlwlhat[11] c_qlwlhat[12] + +thermo_style custom step temp epair etotal c_avql[*] c_avwlhat[*] + +run 0 +WARNING: No fixes defined, atoms won't move (../verlet.cpp:52) +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 3 3 3 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute orientorder/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.722 | 3.722 | 3.722 Mbytes +Step Temp E_pair TotEng c_avql[1] c_avql[2] c_avql[3] c_avql[4] c_avql[5] c_avql[6] c_avwlhat[1] c_avwlhat[2] c_avwlhat[3] c_avwlhat[4] c_avwlhat[5] c_avwlhat[6] + 0 0 -7.8104466 -7.8104466 8.6382997e-17 0.036369648 0.51068823 0.42932247 0.19519122 0.40479919 0 0.15931737 0.013160601 0.058454791 -0.090130212 -0.049573639 +Loop time of 3.99351e-06 on 4 procs for 0 steps with 54 atoms + +87.6% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 3.994e-06 | | |100.00 + +Nlocal: 13.5 ave 15 max 12 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Nghost: 819.5 ave 821 max 818 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +Neighs: 1134 ave 1260 max 1008 min +Histogram: 2 0 0 0 0 0 0 0 0 2 +FullNghs: 2268 ave 2520 max 2016 min +Histogram: 2 0 0 0 0 0 0 0 0 2 + +Total # of neighbors = 9072 +Ave neighs/atom = 168 +Neighbor list builds = 0 +Dangerous builds = 0 + +# check Q_l values + +print " " + +print "*******************************************************************" +******************************************************************* +print " " + +print "Comparison with reference values of Q_l " +Comparison with reference values of Q_l +print " [Table I in W. Mickel, S. C. Kapfer," + [Table I in W. Mickel, S. C. Kapfer, +print " G. E. Schroeder-Turkand, K. Mecke, " + G. E. Schroeder-Turkand, K. Mecke, +print " J. Chem. Phys. 138, 044501 (2013).]" + J. Chem. Phys. 138, 044501 (2013).] +print " " + + +variable q2ref equal 0.0 +variable q4ref equal 0.036 +variable q6ref equal 0.511 +variable q8ref equal 0.429 +variable q10ref equal 0.195 +variable q12ref equal 0.405 + +variable q2 equal c_avql[1] +variable q4 equal c_avql[2] +variable q6 equal c_avql[3] +variable q8 equal c_avql[4] +variable q10 equal c_avql[5] +variable q12 equal c_avql[6] + +print "q2 = $(v_q2:%10.6f) delta = $(v_q2-v_q2ref:%10.4f)" +q2 = 0.000000 delta = 0.0000 +print "q4 = $(v_q4:%10.6f) delta = $(v_q4-v_q4ref:%10.4f)" +q4 = 0.036370 delta = 0.0004 +print "q6 = $(v_q6:%10.6f) delta = $(v_q6-v_q6ref:%10.4f)" +q6 = 0.510688 delta = -0.0003 +print "q8 = $(v_q8:%10.6f) delta = $(v_q8-v_q8ref:%10.4f)" +q8 = 0.429322 delta = 0.0003 +print "q10 = $(v_q10:%10.6f) delta = $(v_q10-v_q10ref:%10.4f)" +q10 = 0.195191 delta = 0.0002 +print "q12 = $(v_q12:%10.6f) delta = $(v_q12-v_q12ref:%10.4f)" +q12 = 0.404799 delta = -0.0002 + +# check W_l_hat values + +print " " + +print "Comparison with reference values of W_l_hat" +Comparison with reference values of W_l_hat +print " [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, " + [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, +print " Phys. Rev. B 28, 784 (1983).]" + Phys. Rev. B 28, 784 (1983).] +print " " + + +variable w4hatref equal 0.159317 +variable w6hatref equal 0.013161 +variable w8hatref equal -0.058455 +variable w10hatref equal -0.090130 + +variable w4hat equal c_avwlhat[2] +variable w6hat equal c_avwlhat[3] +variable w8hat equal c_avwlhat[4] +variable w10hat equal c_avwlhat[5] + +print "w4hat = $(v_w4hat:%10.6f) delta = $(v_w4hat-v_w4hatref:%10.6f)" +w4hat = 0.159317 delta = 0.000000 +print "w6hat = $(v_w6hat:%10.6f) delta = $(v_w6hat-v_w6hatref:%10.6f)" +w6hat = 0.013161 delta = -0.000000 +print "w8hat = $(v_w8hat:%10.6f) delta = $(v_w8hat-v_w8hatref:%10.6f)" +w8hat = 0.058455 delta = 0.116910 +print "w10hat = $(v_w10hat:%10.6f) delta = $(v_w10hat-v_w10hatref:%10.6f)" +w10hat = -0.090130 delta = -0.000000 +print " " + +print "*******************************************************************" +******************************************************************* +print " " + +Total wall time: 0:00:00 diff --git a/examples/steinhardt/log.13Sept18.fcc.g++.1 b/examples/steinhardt/log.13Sept18.fcc.g++.1 new file mode 100644 index 0000000000..a34a33d7b1 --- /dev/null +++ b/examples/steinhardt/log.13Sept18.fcc.g++.1 @@ -0,0 +1,172 @@ +LAMMPS (7 Aug 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93) + using 1 OpenMP thread(s) per MPI task +# Steinhardt-Nelson bond orientational order parameters for FCC + +variable rcut equal 3.0 + +boundary p p p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 +region box block 0 3 0 3 0 3 +create_box 1 box +Created orthogonal box = (0 0 0) to (4.7622 4.7622 4.7622) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 108 atoms + create_atoms CPU = 0.000289917 secs + +mass 1 1.0 + +# LJ potentials + +pair_style lj/cut ${rcut} +pair_style lj/cut 3 +pair_coeff * * 1.0 1.0 ${rcut} +pair_coeff * * 1.0 1.0 3 + +# 12 neighbors, perfect crystal + +compute qlwlhat all orientorder/atom wl/hat yes +compute avql all reduce ave c_qlwlhat[1] c_qlwlhat[2] c_qlwlhat[3] c_qlwlhat[4] c_qlwlhat[5] +compute avwlhat all reduce ave c_qlwlhat[6] c_qlwlhat[7] c_qlwlhat[8] c_qlwlhat[9] c_qlwlhat[10] + +thermo_style custom step temp epair etotal c_avql[*] c_avwlhat[*] + +run 0 +WARNING: No fixes defined, atoms won't move (../verlet.cpp:52) +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 3 3 3 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute orientorder/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.767 | 3.767 | 3.767 Mbytes +Step Temp E_pair TotEng c_avql[1] c_avql[2] c_avql[3] c_avql[4] c_avql[5] c_avwlhat[1] c_avwlhat[2] c_avwlhat[3] c_avwlhat[4] c_avwlhat[5] + 0 0 -8.1295091 -8.1295091 0.19094065 0.57452426 0.40391456 0.012857043 0.60008302 -0.15931737 -0.013160601 0.058454791 -0.090130212 0.087390889 +Loop time of 9.53674e-07 on 1 procs for 0 steps with 108 atoms + +209.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 9.537e-07 | | |100.00 + +Nlocal: 108 ave 108 max 108 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1580 ave 1580 max 1580 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 7560 ave 7560 max 7560 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 15120 ave 15120 max 15120 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 15120 +Ave neighs/atom = 140 +Neighbor list builds = 0 +Dangerous builds = 0 + +# check Q_l values + +print " " + +print "*******************************************************************" +******************************************************************* +print " " + +print "Comparison with reference values of Q_l " +Comparison with reference values of Q_l +print " [Table I in W. Mickel, S. C. Kapfer," + [Table I in W. Mickel, S. C. Kapfer, +print " G. E. Schroeder-Turkand, K. Mecke, " + G. E. Schroeder-Turkand, K. Mecke, +print " J. Chem. Phys. 138, 044501 (2013).]" + J. Chem. Phys. 138, 044501 (2013).] +print " " + + +variable q4ref equal 0.190 +variable q6ref equal 0.575 +variable q8ref equal 0.404 +variable q10ref equal 0.013 +variable q12ref equal 0.600 + +variable q4 equal c_avql[1] +variable q6 equal c_avql[2] +variable q8 equal c_avql[3] +variable q10 equal c_avql[4] +variable q12 equal c_avql[5] + +print "q4 = $(v_q4:%10.6f) delta = $(v_q4-v_q4ref:%10.4f)" +q4 = 0.190941 delta = 0.0009 +print "q6 = $(v_q6:%10.6f) delta = $(v_q6-v_q6ref:%10.4f)" +q6 = 0.574524 delta = -0.0005 +print "q8 = $(v_q8:%10.6f) delta = $(v_q8-v_q8ref:%10.4f)" +q8 = 0.403915 delta = -0.0001 +print "q10 = $(v_q10:%10.6f) delta = $(v_q10-v_q10ref:%10.4f)" +q10 = 0.012857 delta = -0.0001 +print "q12 = $(v_q12:%10.6f) delta = $(v_q12-v_q12ref:%10.4f)" +q12 = 0.600083 delta = 0.0001 + +# check W_l_hat values + +print " " + +print "Comparison with reference values of W_l_hat" +Comparison with reference values of W_l_hat +print " [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, " + [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, +print " Phys. Rev. B 28, 784 (1983).]" + Phys. Rev. B 28, 784 (1983).] +print " " + + +variable w4hatref equal -0.159316 +variable w6hatref equal -0.013161 +variable w8hatref equal 0.058454 +variable w10hatref equal -0.090128 + +variable w4hat equal c_avwlhat[1] +variable w6hat equal c_avwlhat[2] +variable w8hat equal c_avwlhat[3] +variable w10hat equal c_avwlhat[4] + +print "w4hat = $(v_w4hat:%10.6f) delta = $(v_w4hat-v_w4hatref:%10.6f)" +w4hat = -0.159317 delta = -0.000001 +print "w6hat = $(v_w6hat:%10.6f) delta = $(v_w6hat-v_w6hatref:%10.6f)" +w6hat = -0.013161 delta = 0.000000 +print "w8hat = $(v_w8hat:%10.6f) delta = $(v_w8hat-v_w8hatref:%10.6f)" +w8hat = 0.058455 delta = 0.000001 +print "w10hat = $(v_w10hat:%10.6f) delta = $(v_w10hat-v_w10hatref:%10.6f)" +w10hat = -0.090130 delta = -0.000002 +print " " + +print "*******************************************************************" +******************************************************************* +print " " + +Total wall time: 0:00:00 diff --git a/examples/steinhardt/log.13Sept18.fcc.g++.4 b/examples/steinhardt/log.13Sept18.fcc.g++.4 new file mode 100644 index 0000000000..8573488be6 --- /dev/null +++ b/examples/steinhardt/log.13Sept18.fcc.g++.4 @@ -0,0 +1,172 @@ +LAMMPS (7 Aug 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93) + using 1 OpenMP thread(s) per MPI task +# Steinhardt-Nelson bond orientational order parameters for FCC + +variable rcut equal 3.0 + +boundary p p p + +atom_style atomic +neighbor 0.3 bin +neigh_modify delay 5 + +# create geometry + +lattice fcc 1.0 +Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 +region box block 0 3 0 3 0 3 +create_box 1 box +Created orthogonal box = (0 0 0) to (4.7622 4.7622 4.7622) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 108 atoms + create_atoms CPU = 0.000549078 secs + +mass 1 1.0 + +# LJ potentials + +pair_style lj/cut ${rcut} +pair_style lj/cut 3 +pair_coeff * * 1.0 1.0 ${rcut} +pair_coeff * * 1.0 1.0 3 + +# 12 neighbors, perfect crystal + +compute qlwlhat all orientorder/atom wl/hat yes +compute avql all reduce ave c_qlwlhat[1] c_qlwlhat[2] c_qlwlhat[3] c_qlwlhat[4] c_qlwlhat[5] +compute avwlhat all reduce ave c_qlwlhat[6] c_qlwlhat[7] c_qlwlhat[8] c_qlwlhat[9] c_qlwlhat[10] + +thermo_style custom step temp epair etotal c_avql[*] c_avwlhat[*] + +run 0 +WARNING: No fixes defined, atoms won't move (../verlet.cpp:52) +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 3.3 + ghost atom cutoff = 3.3 + binsize = 1.65, bins = 3 3 3 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute orientorder/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.737 | 3.737 | 3.737 Mbytes +Step Temp E_pair TotEng c_avql[1] c_avql[2] c_avql[3] c_avql[4] c_avql[5] c_avwlhat[1] c_avwlhat[2] c_avwlhat[3] c_avwlhat[4] c_avwlhat[5] + 0 0 -8.1295091 -8.1295091 0.19094065 0.57452426 0.40391456 0.012857043 0.60008302 -0.15931737 -0.013160601 0.058454791 -0.090130212 0.087390889 +Loop time of 3.09944e-06 on 4 procs for 0 steps with 108 atoms + +88.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0 | 0 | 0 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0 | 0 | 0 | 0.0 | 0.00 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 3.099e-06 | | |100.00 + +Nlocal: 27 ave 27 max 27 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Nghost: 1053 ave 1053 max 1053 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +Neighs: 1890 ave 1890 max 1890 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 3780 ave 3780 max 3780 min +Histogram: 4 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 15120 +Ave neighs/atom = 140 +Neighbor list builds = 0 +Dangerous builds = 0 + +# check Q_l values + +print " " + +print "*******************************************************************" +******************************************************************* +print " " + +print "Comparison with reference values of Q_l " +Comparison with reference values of Q_l +print " [Table I in W. Mickel, S. C. Kapfer," + [Table I in W. Mickel, S. C. Kapfer, +print " G. E. Schroeder-Turkand, K. Mecke, " + G. E. Schroeder-Turkand, K. Mecke, +print " J. Chem. Phys. 138, 044501 (2013).]" + J. Chem. Phys. 138, 044501 (2013).] +print " " + + +variable q4ref equal 0.190 +variable q6ref equal 0.575 +variable q8ref equal 0.404 +variable q10ref equal 0.013 +variable q12ref equal 0.600 + +variable q4 equal c_avql[1] +variable q6 equal c_avql[2] +variable q8 equal c_avql[3] +variable q10 equal c_avql[4] +variable q12 equal c_avql[5] + +print "q4 = $(v_q4:%10.6f) delta = $(v_q4-v_q4ref:%10.4f)" +q4 = 0.190941 delta = 0.0009 +print "q6 = $(v_q6:%10.6f) delta = $(v_q6-v_q6ref:%10.4f)" +q6 = 0.574524 delta = -0.0005 +print "q8 = $(v_q8:%10.6f) delta = $(v_q8-v_q8ref:%10.4f)" +q8 = 0.403915 delta = -0.0001 +print "q10 = $(v_q10:%10.6f) delta = $(v_q10-v_q10ref:%10.4f)" +q10 = 0.012857 delta = -0.0001 +print "q12 = $(v_q12:%10.6f) delta = $(v_q12-v_q12ref:%10.4f)" +q12 = 0.600083 delta = 0.0001 + +# check W_l_hat values + +print " " + +print "Comparison with reference values of W_l_hat" +Comparison with reference values of W_l_hat +print " [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, " + [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, +print " Phys. Rev. B 28, 784 (1983).]" + Phys. Rev. B 28, 784 (1983).] +print " " + + +variable w4hatref equal -0.159316 +variable w6hatref equal -0.013161 +variable w8hatref equal 0.058454 +variable w10hatref equal -0.090128 + +variable w4hat equal c_avwlhat[1] +variable w6hat equal c_avwlhat[2] +variable w8hat equal c_avwlhat[3] +variable w10hat equal c_avwlhat[4] + +print "w4hat = $(v_w4hat:%10.6f) delta = $(v_w4hat-v_w4hatref:%10.6f)" +w4hat = -0.159317 delta = -0.000001 +print "w6hat = $(v_w6hat:%10.6f) delta = $(v_w6hat-v_w6hatref:%10.6f)" +w6hat = -0.013161 delta = 0.000000 +print "w8hat = $(v_w8hat:%10.6f) delta = $(v_w8hat-v_w8hatref:%10.6f)" +w8hat = 0.058455 delta = 0.000001 +print "w10hat = $(v_w10hat:%10.6f) delta = $(v_w10hat-v_w10hatref:%10.6f)" +w10hat = -0.090130 delta = -0.000002 +print " " + +print "*******************************************************************" +******************************************************************* +print " " + +Total wall time: 0:00:00 diff --git a/examples/steinhardt/log.13Sept18.icos.g++.1 b/examples/steinhardt/log.13Sept18.icos.g++.1 new file mode 100644 index 0000000000..f42fd346db --- /dev/null +++ b/examples/steinhardt/log.13Sept18.icos.g++.1 @@ -0,0 +1,235 @@ +LAMMPS (7 Aug 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93) + using 1 OpenMP thread(s) per MPI task +# Steinhardt-Nelson bond orientational order parameters for icosahedral cluster +# W_6_hat is sensitive to icosohedral order + +variable rcut equal 1.2 # a bit bigger than LJ Rmin +variable rcutred equal 0.75 # a bit bigger than 1/sqrt(2) + +# create a perfect fcc crystallite + +atom_style atomic +boundary s s s +lattice fcc 1.0 # neighbors at LJ Rmin +Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 +region box block 0 2 0 2 0 2 +create_box 1 box +Created orthogonal box = (0 0 0) to (3.1748 3.1748 3.1748) + 1 by 1 by 1 MPI processor grid +create_atoms 1 box +Created 63 atoms + create_atoms CPU = 0.000341177 secs +mass 1 1.0 + +region centralatom sphere 1 1 1 0.0 side in +group centralatom region centralatom +1 atoms in group centralatom + +region mysphere sphere 1 1 1 ${rcutred} side out +region mysphere sphere 1 1 1 0.75 side out +delete_atoms region mysphere +Deleted 50 atoms, new total = 13 + +# LJ potential + +pair_style lj/cut 100.0 +pair_coeff * * 1.0 1.0 100.0 + +# define output for central atom + +compute qlwlhat all orientorder/atom wl/hat yes cutoff ${rcut} nnn NULL +compute qlwlhat all orientorder/atom wl/hat yes cutoff 1.2 nnn NULL +compute avql centralatom reduce ave c_qlwlhat[1] c_qlwlhat[2] c_qlwlhat[3] c_qlwlhat[4] c_qlwlhat[5] +compute avwlhat centralatom reduce ave c_qlwlhat[6] c_qlwlhat[7] c_qlwlhat[8] c_qlwlhat[9] c_qlwlhat[10] +variable q6 equal c_avql[2] +variable w6hat equal c_avwlhat[2] + +compute mype all pe/atom +compute centralatompe centralatom reduce ave c_mype + +# gently equilibrate the crystallite + +velocity all create 0.001 482748 +fix 1 all nve +neighbor 0.3 bin +neigh_modify every 1 check no delay 0 +timestep 0.003 +thermo_style custom step temp epair etotal c_centralatompe v_q6 v_w6hat +thermo 10 + +run 10 +Neighbor list info ... + update every 1 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 100.3 + ghost atom cutoff = 100.3 + binsize = 50.15, bins = 1 1 1 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute orientorder/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 60.87 | 60.87 | 60.87 Mbytes +Step Temp E_pair TotEng c_centralatompe v_q6 v_w6hat + 0 0.001 -3.134107 -3.1327224 -6 0.57452426 -0.013160601 + 10 0.0021974351 -3.1357656 -3.132723 -5.9995795 0.57450739 -0.013160482 +Loop time of 0.210631 on 1 procs for 10 steps with 13 atoms + +Performance: 12305.887 tau/day, 47.476 timesteps/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.01 +Neigh | 0.13335 | 0.13335 | 0.13335 | 0.0 | 63.31 +Comm | 1.4782e-05 | 1.4782e-05 | 1.4782e-05 | 0.0 | 0.01 +Output | 0.033121 | 0.033121 | 0.033121 | 0.0 | 15.72 +Modify | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.01 +Other | | 0.0441 | | | 20.94 + +Nlocal: 13 ave 13 max 13 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 78 ave 78 max 78 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 156 ave 156 max 156 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 156 +Ave neighs/atom = 12 +Neighbor list builds = 10 +Dangerous builds not checked + +# quench to icosehedral cluster + +minimize 1.0e-10 1.0e-6 100 1000 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) +Per MPI rank memory allocation (min/avg/max) = 113 | 113 | 113 Mbytes +Step Temp E_pair TotEng c_centralatompe v_q6 v_w6hat + 10 0.0021974351 -3.1357656 -3.132723 -5.9995795 0.57450739 -0.013160482 + 20 0.0021974351 -3.1449631 -3.1419205 -5.9766502 0.57452794 -0.01317299 + 30 0.0021974351 -3.377441 -3.3743984 -5.6930377 0.65479437 -0.16922776 + 40 0.0021974351 -3.4096335 -3.4065909 -5.6325443 0.66328926 -0.16975382 + 49 0.0021974351 -3.409754 -3.4067114 -5.6323333 0.66332496 -0.16975389 +Loop time of 0.0821278 on 1 procs for 39 steps with 13 atoms + +99.9% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -3.13576562743 -3.40975395481 -3.40975395503 + Force two-norm initial, final = 6.44841 0.000945077 + Force max component initial, final = 1.43234 0.000348946 + Final line search alpha, max atom move = 1 0.000348946 + Iterations, force evaluations = 39 94 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.24 +Neigh | 0.024762 | 0.024762 | 0.024762 | 0.0 | 30.15 +Comm | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.02 +Output | 0.048263 | 0.048263 | 0.048263 | 0.0 | 58.77 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.00889 | | | 10.82 + +Nlocal: 13 ave 13 max 13 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 0 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 78 ave 78 max 78 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 156 ave 156 max 156 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 156 +Ave neighs/atom = 12 +Neighbor list builds = 3 +Dangerous builds not checked + +# check Q_l values + +print " " + +print "*******************************************************************" +******************************************************************* +print " " + +print "Comparison with reference values of Q_l " +Comparison with reference values of Q_l +print " [Table I in W. Mickel, S. C. Kapfer," + [Table I in W. Mickel, S. C. Kapfer, +print " G. E. Schroeder-Turkand, K. Mecke, " + G. E. Schroeder-Turkand, K. Mecke, +print " J. Chem. Phys. 138, 044501 (2013).]" + J. Chem. Phys. 138, 044501 (2013).] +print " " + + +variable q4ref equal 0.0 +variable q6ref equal 0.663 +variable q8ref equal 0.0 +variable q10ref equal 0.363 +variable q12ref equal 0.585 + +variable q4 equal c_avql[1] +variable q6 equal c_avql[2] +variable q8 equal c_avql[3] +variable q10 equal c_avql[4] +variable q12 equal c_avql[5] + +print "q4 = $(v_q4:%10.6f) delta = $(v_q4-v_q4ref:%10.4f)" +q4 = 0.000002 delta = 0.0000 +print "q6 = $(v_q6:%10.6f) delta = $(v_q6-v_q6ref:%10.4f)" +q6 = 0.663325 delta = 0.0003 +print "q8 = $(v_q8:%10.6f) delta = $(v_q8-v_q8ref:%10.4f)" +q8 = 0.000003 delta = 0.0000 +print "q10 = $(v_q10:%10.6f) delta = $(v_q10-v_q10ref:%10.4f)" +q10 = 0.362951 delta = -0.0000 +print "q12 = $(v_q12:%10.6f) delta = $(v_q12-v_q12ref:%10.4f)" +q12 = 0.585423 delta = 0.0004 + +# check W_l_hat values + +print " " + +print "Comparison with reference values of W_l_hat" +Comparison with reference values of W_l_hat +print " [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, " + [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, +print " Phys. Rev. B 28, 784 (1983).]" + Phys. Rev. B 28, 784 (1983).] +print " " + + +variable w6hatref equal -0.169754 +variable w10hatref equal -0.093967 + +variable w4hat equal c_avwlhat[1] +variable w6hat equal c_avwlhat[2] +variable w8hat equal c_avwlhat[3] +variable w10hat equal c_avwlhat[4] +variable w12hat equal c_avwlhat[5] + +print "w6hat = $(v_w6hat:%10.6f) delta = $(v_w6hat-v_w6hatref:%10.6f)" +w6hat = -0.169754 delta = 0.000000 +print "w10hat = $(v_w10hat:%10.6f) delta = $(v_w10hat-v_w10hatref:%10.6f)" +w10hat = -0.093968 delta = -0.000001 +print " " + +print "*******************************************************************" +******************************************************************* +print " " + + +Total wall time: 0:00:00 diff --git a/examples/steinhardt/log.13Sept18.icos.g++.4 b/examples/steinhardt/log.13Sept18.icos.g++.4 new file mode 100644 index 0000000000..d64e179c8f --- /dev/null +++ b/examples/steinhardt/log.13Sept18.icos.g++.4 @@ -0,0 +1,235 @@ +LAMMPS (7 Aug 2019) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:93) + using 1 OpenMP thread(s) per MPI task +# Steinhardt-Nelson bond orientational order parameters for icosahedral cluster +# W_6_hat is sensitive to icosohedral order + +variable rcut equal 1.2 # a bit bigger than LJ Rmin +variable rcutred equal 0.75 # a bit bigger than 1/sqrt(2) + +# create a perfect fcc crystallite + +atom_style atomic +boundary s s s +lattice fcc 1.0 # neighbors at LJ Rmin +Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 +region box block 0 2 0 2 0 2 +create_box 1 box +Created orthogonal box = (0 0 0) to (3.1748 3.1748 3.1748) + 1 by 2 by 2 MPI processor grid +create_atoms 1 box +Created 63 atoms + create_atoms CPU = 0.000592947 secs +mass 1 1.0 + +region centralatom sphere 1 1 1 0.0 side in +group centralatom region centralatom +1 atoms in group centralatom + +region mysphere sphere 1 1 1 ${rcutred} side out +region mysphere sphere 1 1 1 0.75 side out +delete_atoms region mysphere +Deleted 50 atoms, new total = 13 + +# LJ potential + +pair_style lj/cut 100.0 +pair_coeff * * 1.0 1.0 100.0 + +# define output for central atom + +compute qlwlhat all orientorder/atom wl/hat yes cutoff ${rcut} nnn NULL +compute qlwlhat all orientorder/atom wl/hat yes cutoff 1.2 nnn NULL +compute avql centralatom reduce ave c_qlwlhat[1] c_qlwlhat[2] c_qlwlhat[3] c_qlwlhat[4] c_qlwlhat[5] +compute avwlhat centralatom reduce ave c_qlwlhat[6] c_qlwlhat[7] c_qlwlhat[8] c_qlwlhat[9] c_qlwlhat[10] +variable q6 equal c_avql[2] +variable w6hat equal c_avwlhat[2] + +compute mype all pe/atom +compute centralatompe centralatom reduce ave c_mype + +# gently equilibrate the crystallite + +velocity all create 0.001 482748 +fix 1 all nve +neighbor 0.3 bin +neigh_modify every 1 check no delay 0 +timestep 0.003 +thermo_style custom step temp epair etotal c_centralatompe v_q6 v_w6hat +thermo 10 + +run 10 +Neighbor list info ... + update every 1 steps, delay 0 steps, check no + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 100.3 + ghost atom cutoff = 100.3 + binsize = 50.15, bins = 1 1 1 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) compute orientorder/atom, occasional + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 60.76 | 60.76 | 60.76 Mbytes +Step Temp E_pair TotEng c_centralatompe v_q6 v_w6hat + 0 0.001 -3.134107 -3.1327224 -6 0.57452426 -0.013160601 + 10 0.0021821015 -3.1357444 -3.132723 -5.9994885 0.57450756 -0.013160431 +Loop time of 0.15387 on 4 procs for 10 steps with 13 atoms + +Performance: 16845.410 tau/day, 64.990 timesteps/s +99.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 9.7752e-06 | 1.7285e-05 | 2.9087e-05 | 0.0 | 0.01 +Neigh | 0.055218 | 0.065482 | 0.073829 | 2.9 | 42.56 +Comm | 0.0061202 | 0.018279 | 0.028283 | 6.3 | 11.88 +Output | 0.020282 | 0.020287 | 0.020298 | 0.0 | 13.18 +Modify | 2.7895e-05 | 2.8968e-05 | 2.9802e-05 | 0.0 | 0.02 +Other | | 0.04978 | | | 32.35 + +Nlocal: 3.25 ave 4 max 2 min +Histogram: 1 0 0 0 0 1 0 0 0 2 +Nghost: 9.75 ave 11 max 9 min +Histogram: 2 0 0 0 0 1 0 0 0 1 +Neighs: 19.5 ave 35 max 7 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +FullNghs: 39 ave 48 max 24 min +Histogram: 1 0 0 0 0 1 0 0 0 2 + +Total # of neighbors = 156 +Ave neighs/atom = 12 +Neighbor list builds = 10 +Dangerous builds not checked + +# quench to icosehedral cluster + +minimize 1.0e-10 1.0e-6 100 1000 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) +Per MPI rank memory allocation (min/avg/max) = 112.9 | 112.9 | 112.9 Mbytes +Step Temp E_pair TotEng c_centralatompe v_q6 v_w6hat + 10 0.0021821015 -3.1357444 -3.132723 -5.9994885 0.57450756 -0.013160431 + 20 0.0021821015 -3.1449613 -3.1419399 -5.9764731 0.57452454 -0.01316152 + 30 0.0021821015 -3.3366586 -3.3336372 -5.7717004 0.63679987 -0.16411081 + 40 0.0021821015 -3.4097262 -3.4067048 -5.6321229 0.66331761 -0.16975374 + 49 0.0021821015 -3.409754 -3.4067326 -5.6323347 0.66332496 -0.16975389 +Loop time of 0.0932837 on 4 procs for 39 steps with 13 atoms + +97.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + -3.13574438249 -3.40975395519 -3.40975395529 + Force two-norm initial, final = 6.46606 0.000429142 + Force max component initial, final = 1.45519 0.000196446 + Final line search alpha, max atom move = 1 0.000196446 + Iterations, force evaluations = 39 98 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.4121e-05 | 9.0897e-05 | 0.00014281 | 0.0 | 0.10 +Neigh | 0.019662 | 0.02379 | 0.03176 | 3.0 | 25.50 +Comm | 0.0072601 | 0.014304 | 0.019575 | 3.8 | 15.33 +Output | 0.033646 | 0.033654 | 0.03368 | 0.0 | 36.08 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.02144 | | | 22.99 + +Nlocal: 3.25 ave 6 max 1 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Nghost: 9.75 ave 12 max 7 min +Histogram: 1 0 0 0 0 0 2 0 0 1 +Neighs: 19.5 ave 49 max 1 min +Histogram: 2 0 0 0 1 0 0 0 0 1 +FullNghs: 39 ave 72 max 12 min +Histogram: 1 0 0 0 2 0 0 0 0 1 + +Total # of neighbors = 156 +Ave neighs/atom = 12 +Neighbor list builds = 5 +Dangerous builds not checked + +# check Q_l values + +print " " + +print "*******************************************************************" +******************************************************************* +print " " + +print "Comparison with reference values of Q_l " +Comparison with reference values of Q_l +print " [Table I in W. Mickel, S. C. Kapfer," + [Table I in W. Mickel, S. C. Kapfer, +print " G. E. Schroeder-Turkand, K. Mecke, " + G. E. Schroeder-Turkand, K. Mecke, +print " J. Chem. Phys. 138, 044501 (2013).]" + J. Chem. Phys. 138, 044501 (2013).] +print " " + + +variable q4ref equal 0.0 +variable q6ref equal 0.663 +variable q8ref equal 0.0 +variable q10ref equal 0.363 +variable q12ref equal 0.585 + +variable q4 equal c_avql[1] +variable q6 equal c_avql[2] +variable q8 equal c_avql[3] +variable q10 equal c_avql[4] +variable q12 equal c_avql[5] + +print "q4 = $(v_q4:%10.6f) delta = $(v_q4-v_q4ref:%10.4f)" +q4 = 0.000001 delta = 0.0000 +print "q6 = $(v_q6:%10.6f) delta = $(v_q6-v_q6ref:%10.4f)" +q6 = 0.663325 delta = 0.0003 +print "q8 = $(v_q8:%10.6f) delta = $(v_q8-v_q8ref:%10.4f)" +q8 = 0.000002 delta = 0.0000 +print "q10 = $(v_q10:%10.6f) delta = $(v_q10-v_q10ref:%10.4f)" +q10 = 0.362951 delta = -0.0000 +print "q12 = $(v_q12:%10.6f) delta = $(v_q12-v_q12ref:%10.4f)" +q12 = 0.585423 delta = 0.0004 + +# check W_l_hat values + +print " " + +print "Comparison with reference values of W_l_hat" +Comparison with reference values of W_l_hat +print " [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, " + [Table I in P. Steinhardt, D. Nelson, and M. Ronchetti, +print " Phys. Rev. B 28, 784 (1983).]" + Phys. Rev. B 28, 784 (1983).] +print " " + + +variable w6hatref equal -0.169754 +variable w10hatref equal -0.093967 + +variable w4hat equal c_avwlhat[1] +variable w6hat equal c_avwlhat[2] +variable w8hat equal c_avwlhat[3] +variable w10hat equal c_avwlhat[4] +variable w12hat equal c_avwlhat[5] + +print "w6hat = $(v_w6hat:%10.6f) delta = $(v_w6hat-v_w6hatref:%10.6f)" +w6hat = -0.169754 delta = 0.000000 +print "w10hat = $(v_w10hat:%10.6f) delta = $(v_w10hat-v_w10hatref:%10.6f)" +w10hat = -0.093968 delta = -0.000001 +print " " + +print "*******************************************************************" +******************************************************************* +print " " + + +Total wall time: 0:00:00 diff --git a/lib/colvars/Makefile.common b/lib/colvars/Makefile.common index e3fa4662e6..5958765077 100644 --- a/lib/colvars/Makefile.common +++ b/lib/colvars/Makefile.common @@ -34,6 +34,7 @@ COLVARS_SRCS = \ colvarcomp_coordnums.cpp \ colvarcomp.cpp \ colvarcomp_distances.cpp \ + colvarcomp_gpath.cpp \ colvarcomp_protein.cpp \ colvarcomp_rotations.cpp \ colvar.cpp \ diff --git a/lib/colvars/colvar.cpp b/lib/colvars/colvar.cpp index 723a54ad39..e3676084ac 100644 --- a/lib/colvars/colvar.cpp +++ b/lib/colvars/colvar.cpp @@ -791,6 +791,11 @@ int colvar::init_components(std::string const &conf) "inertia", "inertia"); error_code |= init_components_type(conf, "moment of inertia around an axis", "inertiaZ"); error_code |= init_components_type(conf, "eigenvector", "eigenvector"); + error_code |= init_components_type(conf, "geometrical path collective variables (s)", "gspath"); + error_code |= init_components_type(conf, "geometrical path collective variables (z)", "gzpath"); + error_code |= init_components_type(conf, "linear combination of other collective variables", "subColvar"); + error_code |= init_components_type(conf, "geometrical path collective variables (s) for other CVs", "gspathCV"); + error_code |= init_components_type(conf, "geometrical path collective variables (z) for other CVs", "gzpathCV"); if (!cvcs.size() || (error_code != COLVARS_OK)) { cvm::error("Error: no valid components were provided " @@ -1495,6 +1500,8 @@ int colvar::calc_colvar_properties() // calculate the velocity by finite differences if (cvm::step_relative() == 0) { x_old = x; + v_fdiff.reset(); // Do not pretend we know anything about the actual velocity + // eg. upon restarting. That would require saving v_fdiff or x_old to the state file } else { v_fdiff = fdiff_velocity(x_old, x); v_reported = v_fdiff; @@ -1516,8 +1523,9 @@ int colvar::calc_colvar_properties() x_ext = prev_x_ext; v_ext = prev_v_ext; } - // report the restraint center as "value" + // These position and velocities come from integration at the _previous timestep_ in update_forces_energy() + // But we report values at the beginning of the timestep (value at t=0 on the first timestep) x_reported = x_ext; v_reported = v_ext; // the "total force" with the extended Lagrangian is @@ -1651,8 +1659,6 @@ cvm::real colvar::update_forces_energy() // is equal to the actual coordinate x_ext = x; } - // Report extended value - x_reported = x_ext; } // Now adding the force on the actual colvar (for those biases that @@ -1975,9 +1981,8 @@ std::istream & colvar::read_restart(std::istream &is) } if (is_enabled(f_cv_extended_Lagrangian)) { - if ( !(get_keyval(conf, "extended_x", x_ext, - colvarvalue(x.type()), colvarparse::parse_silent)) && + colvarvalue(x.type()), colvarparse::parse_silent)) || !(get_keyval(conf, "extended_v", v_ext, colvarvalue(x.type()), colvarparse::parse_silent)) ) { cvm::log("Error: restart file does not contain " @@ -2079,11 +2084,11 @@ std::ostream & colvar::write_restart(std::ostream &os) { os << " extended_x " << std::setprecision(cvm::cv_prec) << std::setw(cvm::cv_width) - << x_ext << "\n" + << x_reported << "\n" << " extended_v " << std::setprecision(cvm::cv_prec) << std::setw(cvm::cv_width) - << v_ext << "\n"; + << v_reported << "\n"; } os << "}\n\n"; @@ -2150,7 +2155,6 @@ std::ostream & colvar::write_traj_label(std::ostream & os) std::ostream & colvar::write_traj(std::ostream &os) { os << " "; - if (is_enabled(f_cv_output_value)) { if (is_enabled(f_cv_extended_Lagrangian)) { diff --git a/lib/colvars/colvar.h b/lib/colvars/colvar.h index 74f7fdee51..e2ab0f3c1d 100644 --- a/lib/colvars/colvar.h +++ b/lib/colvars/colvar.h @@ -569,6 +569,14 @@ public: class alpha_dihedrals; class alpha_angles; class dihedPC; + class componentDisabled; + class CartesianBasedPath; + class gspath; + class gzpath; + class linearCombination; + class CVBasedPath; + class gspathCV; + class gzpathCV; // non-scalar components class distance_vec; diff --git a/lib/colvars/colvar_geometricpath.h b/lib/colvars/colvar_geometricpath.h new file mode 100644 index 0000000000..a7ef7f337c --- /dev/null +++ b/lib/colvars/colvar_geometricpath.h @@ -0,0 +1,270 @@ +#ifndef GEOMETRICPATHCV_H +#define GEOMETRICPATHCV_H +// This file is part of the Collective Variables module (Colvars). +// The original version of Colvars and its updates are located at: +// https://github.com/colvars/colvars +// Please update all Colvars source files before making any changes. +// If you wish to distribute your changes, please submit them to the +// Colvars repository at GitHub. + + +#include +#include +#include +#include +#include +#include + +namespace GeometricPathCV { + +enum path_sz {S, Z}; + +template +class GeometricPathBase { +private: + struct doCompareFrameDistance { + doCompareFrameDistance(const GeometricPathBase& obj): m_obj(obj) {} + const GeometricPathBase& m_obj; + bool operator()(const size_t& i1, const size_t& i2) { + return m_obj.frame_distances[i1] < m_obj.frame_distances[i2]; + } + }; +protected: + scalar_type v1v1; + scalar_type v2v2; + scalar_type v3v3; + scalar_type v4v4; + scalar_type v1v3; + scalar_type v1v4; + scalar_type f; + scalar_type dx; + scalar_type s; + scalar_type z; + scalar_type zz; + std::vector v1; + std::vector v2; + std::vector v3; + std::vector v4; + std::vector dfdv1; + std::vector dfdv2; + std::vector dzdv1; + std::vector dzdv2; + std::vector frame_distances; + std::vector frame_index; + bool use_second_closest_frame; + bool use_third_closest_frame; + bool use_z_square; + long min_frame_index_1; + long min_frame_index_2; + long min_frame_index_3; + long sign; + double M; + double m; +public: + GeometricPathBase(size_t vector_size, const element_type& element = element_type(), size_t total_frames = 1, bool p_use_second_closest_frame = true, bool p_use_third_closest_frame = false, bool p_use_z_square = false); + GeometricPathBase(size_t vector_size, const std::vector& elements, size_t total_frames = 1, bool p_use_second_closest_frame = true, bool p_use_third_closest_frame = false, bool p_use_z_square = false); + GeometricPathBase() {} + virtual ~GeometricPathBase() {} + virtual void initialize(size_t vector_size, const element_type& element = element_type(), size_t total_frames = 1, bool p_use_second_closest_frame = true, bool p_use_third_closest_frame = false, bool p_use_z_square = false); + virtual void initialize(size_t vector_size, const std::vector& elements, size_t total_frames = 1, bool p_use_second_closest_frame = true, bool p_use_third_closest_frame = false, bool p_use_z_square = false); + virtual void prepareVectors(); + virtual void updateReferenceDistances(); + virtual void compute(); + virtual void determineClosestFrames(); + virtual void computeValue(); + virtual void computeDerivatives(); +}; + +template +GeometricPathBase::GeometricPathBase(size_t vector_size, const element_type& element, size_t total_frames, bool p_use_second_closest_frame, bool p_use_third_closest_frame, bool p_use_z_square) { + initialize(vector_size, element, total_frames, p_use_second_closest_frame, p_use_third_closest_frame, p_use_z_square); +} + +template +GeometricPathBase::GeometricPathBase(size_t vector_size, const std::vector& elements, size_t total_frames, bool p_use_second_closest_frame, bool p_use_third_closest_frame, bool p_use_z_square) { + initialize(vector_size, elements, total_frames, p_use_second_closest_frame, p_use_third_closest_frame, p_use_z_square); +} + +template +void GeometricPathBase::initialize(size_t vector_size, const element_type& element, size_t total_frames, bool p_use_second_closest_frame, bool p_use_third_closest_frame, bool p_use_z_square) { + v1v1 = scalar_type(); + v2v2 = scalar_type(); + v3v3 = scalar_type(); + v4v4 = scalar_type(); + v1v3 = scalar_type(); + v1v4 = scalar_type(); + f = scalar_type(); + dx = scalar_type(); + z = scalar_type(); + zz = scalar_type(); + sign = 0; + v1.resize(vector_size, element); + v2.resize(vector_size, element); + v3.resize(vector_size, element); + v4.resize(vector_size, element); + dfdv1.resize(vector_size, element); + dfdv2.resize(vector_size, element); + dzdv1.resize(vector_size, element); + dzdv2.resize(vector_size, element); + frame_distances.resize(total_frames); + frame_index.resize(total_frames); + for (size_t i_frame = 0; i_frame < frame_index.size(); ++i_frame) { + frame_index[i_frame] = i_frame; + } + use_second_closest_frame = p_use_second_closest_frame; + use_third_closest_frame = p_use_third_closest_frame; + use_z_square = p_use_z_square; + M = static_cast(total_frames - 1); + m = static_cast(1.0); +} + +template +void GeometricPathBase::initialize(size_t vector_size, const std::vector& elements, size_t total_frames, bool p_use_second_closest_frame, bool p_use_third_closest_frame, bool p_use_z_square) { + v1v1 = scalar_type(); + v2v2 = scalar_type(); + v3v3 = scalar_type(); + v4v4 = scalar_type(); + v1v3 = scalar_type(); + v1v4 = scalar_type(); + f = scalar_type(); + dx = scalar_type(); + z = scalar_type(); + zz = scalar_type(); + sign = 0; + v1 = elements; + v2 = elements; + v3 = elements; + v4 = elements; + dfdv1 = elements; + dfdv2 = elements; + dzdv1 = elements; + dzdv2 = elements; + frame_distances.resize(total_frames); + frame_index.resize(total_frames); + for (size_t i_frame = 0; i_frame < frame_index.size(); ++i_frame) { + frame_index[i_frame] = i_frame; + } + use_second_closest_frame = p_use_second_closest_frame; + use_third_closest_frame = p_use_third_closest_frame; + use_z_square = p_use_z_square; + M = static_cast(total_frames - 1); + m = static_cast(1.0); +} + +template +void GeometricPathBase::prepareVectors() { + std::cout << "Warning: you should not call the prepareVectors() in base class!\n"; + std::cout << std::flush; +} + +template +void GeometricPathBase::updateReferenceDistances() { + std::cout << "Warning: you should not call the updateReferenceDistances() in base class!\n"; + std::cout << std::flush; +} + +template +void GeometricPathBase::compute() { + computeValue(); + computeDerivatives(); +} + +template +void GeometricPathBase::determineClosestFrames() { + // Find the closest and the second closest frames + std::sort(frame_index.begin(), frame_index.end(), doCompareFrameDistance(*this)); + // Determine the sign + sign = static_cast(frame_index[0]) - static_cast(frame_index[1]); + if (sign > 1) { + // sigma(z) is on the left side of the closest frame + sign = 1; + } else if (sign < -1) { + // sigma(z) is on the right side of the closest frame + sign = -1; + } + if (std::abs(static_cast(frame_index[0]) - static_cast(frame_index[1])) > 1) { + std::cout << "Warning: Geometrical pathCV relies on the assumption that the second closest frame is the neighbouring frame\n"; + std::cout << " Please check your configuration or increase restraint on z(σ)\n"; + for (size_t i_frame = 0; i_frame < frame_index.size(); ++i_frame) { + std::cout << "Frame index: " << frame_index[i_frame] << " ; optimal RMSD = " << frame_distances[frame_index[i_frame]] << "\n"; + } + } + min_frame_index_1 = frame_index[0]; // s_m + min_frame_index_2 = use_second_closest_frame ? frame_index[1] : min_frame_index_1 - sign; // s_(m-1) + min_frame_index_3 = use_third_closest_frame ? frame_index[2] : min_frame_index_1 + sign; // s_(m+1) + m = static_cast(frame_index[0]); +} + +template +void GeometricPathBase::computeValue() { + updateReferenceDistances(); + determineClosestFrames(); + prepareVectors(); + v1v1 = scalar_type(); + v2v2 = scalar_type(); + v3v3 = scalar_type(); + v1v3 = scalar_type(); + if (path_type == Z) { + v1v4 = scalar_type(); + v4v4 = scalar_type(); + } + for (size_t i_elem = 0; i_elem < v1.size(); ++i_elem) { + v1v1 += v1[i_elem] * v1[i_elem]; + v2v2 += v2[i_elem] * v2[i_elem]; + v3v3 += v3[i_elem] * v3[i_elem]; + v1v3 += v1[i_elem] * v3[i_elem]; + if (path_type == Z) { + v1v4 += v1[i_elem] * v4[i_elem]; + v4v4 += v4[i_elem] * v4[i_elem]; + } + } + f = (std::sqrt(v1v3 * v1v3 - v3v3 * (v1v1 - v2v2)) - v1v3) / v3v3; + if (path_type == Z) { + dx = 0.5 * (f - 1); + zz = v1v1 + 2 * dx * v1v4 + dx * dx * v4v4; + if (use_z_square) { + z = zz; + } else { + z = std::sqrt(std::fabs(zz)); + } + } + if (path_type == S) { + s = m/M + static_cast(sign) * ((f - 1) / (2 * M)); + } +} + +template +void GeometricPathBase::computeDerivatives() { + const scalar_type factor1 = 1.0 / (2.0 * v3v3 * std::sqrt(v1v3 * v1v3 - v3v3 * (v1v1 - v2v2))); + const scalar_type factor2 = 1.0 / v3v3; + for (size_t i_elem = 0; i_elem < v1.size(); ++i_elem) { + // Compute the derivative of f with vector v1 + dfdv1[i_elem] = factor1 * (2.0 * v1v3 * v3[i_elem] - 2.0 * v3v3 * v1[i_elem]) - factor2 * v3[i_elem]; + // Compute the derivative of f with respect to vector v2 + dfdv2[i_elem] = factor1 * (2.0 * v3v3 * v2[i_elem]); + // dZ(v1(r), v2(r), v3) / dr = ∂Z/∂v1 * dv1/dr + ∂Z/∂v2 * dv2/dr + // dv1/dr = [fitting matrix 1][-1, ..., -1] + // dv2/dr = [fitting matrix 2][1, ..., 1] + // ∂Z/∂v1 = 1/(2*z) * (2v1 + (f-1)v4 + (v1⋅v4)∂f/∂v1 + v4^2 * 1/4 * 2(f-1) * ∂f/∂v1) + // ∂Z/∂v2 = 1/(2*z) * ((v1⋅v4)∂f/∂v2 + v4^2 * 1/4 * 2(f-1) * ∂f/∂v2) + if (path_type == Z) { + if (use_z_square) { + dzdv1[i_elem] = 2.0 * v1[i_elem] + (f-1) * v4[i_elem] + v1v4 * dfdv1[i_elem] + v4v4 * 0.25 * 2.0 * (f-1) * dfdv1[i_elem]; + dzdv2[i_elem] = v1v4 * dfdv2[i_elem] + v4v4 * 0.25 * 2.0 * (f-1) * dfdv2[i_elem]; + } else { + if (z > static_cast(0)) { + dzdv1[i_elem] = (1.0 / (2.0 * z)) * (2.0 * v1[i_elem] + (f-1) * v4[i_elem] + v1v4 * dfdv1[i_elem] + v4v4 * 0.25 * 2.0 * (f-1) * dfdv1[i_elem]); + dzdv2[i_elem] = (1.0 / (2.0 * z)) * (v1v4 * dfdv2[i_elem] + v4v4 * 0.25 * 2.0 * (f-1) * dfdv2[i_elem]); + } else { + // workaround at z = 0 + dzdv1[i_elem] = 0; + dzdv2[i_elem] = 0; + } + } + } + } +} + +} + +#endif // GEOMETRICPATHCV_H diff --git a/lib/colvars/colvaratoms.cpp b/lib/colvars/colvaratoms.cpp index eeb7985fec..af17d8df66 100644 --- a/lib/colvars/colvaratoms.cpp +++ b/lib/colvars/colvaratoms.cpp @@ -178,6 +178,31 @@ int cvm::atom_group::remove_atom(cvm::atom_iter ai) } +int cvm::atom_group::set_dummy() +{ + if (atoms_ids.size() > 0) { + return cvm::error("Error: setting group with keyword \""+key+ + "\" and name \""+name+"\" as dummy, but it already " + "contains atoms.\n", INPUT_ERROR); + } + b_dummy = true; + return COLVARS_OK; +} + + +int cvm::atom_group::set_dummy_pos(cvm::atom_pos const &pos) +{ + if (b_dummy) { + dummy_atom_pos = pos; + } else { + return cvm::error("Error: setting dummy position for group with keyword \""+ + key+"\" and name \""+name+ + "\", but it is not dummy.\n", INPUT_ERROR); + } + return COLVARS_OK; +} + + int cvm::atom_group::init() { if (!key.size()) key = "unnamed"; @@ -469,20 +494,15 @@ int cvm::atom_group::parse(std::string const &group_conf) // checks of doubly-counted atoms have been handled by add_atom() already if (get_keyval(group_conf, "dummyAtom", dummy_atom_pos, cvm::atom_pos())) { - b_dummy = true; - // note: atoms_ids.size() is used here in lieu of atoms.size(), - // which can be empty for scalable groups - if (atoms_ids.size()) { - cvm::error("Error: cannot set up group \""+ - key+"\" as a dummy atom " - "and provide it with atom definitions.\n", INPUT_ERROR); - } + + parse_error |= set_dummy(); + parse_error |= set_dummy_pos(dummy_atom_pos); + } else { - b_dummy = false; if (!(atoms_ids.size())) { - cvm::error("Error: no atoms defined for atom group \""+ - key+"\".\n", INPUT_ERROR); + parse_error |= cvm::error("Error: no atoms defined for atom group \""+ + key+"\".\n", INPUT_ERROR); } // whether these atoms will ever receive forces or not diff --git a/lib/colvars/colvaratoms.h b/lib/colvars/colvaratoms.h index 9756e0e364..c8b6ac4541 100644 --- a/lib/colvars/colvaratoms.h +++ b/lib/colvars/colvaratoms.h @@ -207,6 +207,12 @@ public: /// \brief Remove an atom object from this group int remove_atom(cvm::atom_iter ai); + /// Set this group as a dummy group (no actual atoms) + int set_dummy(); + + /// If this group is dummy, set the corresponding position + int set_dummy_pos(cvm::atom_pos const &pos); + /// \brief Print the updated the total mass and charge of a group. /// This is needed in case the hosting MD code has an option to /// change atom masses after their initialization. diff --git a/lib/colvars/colvarbias_meta.cpp b/lib/colvars/colvarbias_meta.cpp index 27781ec733..8540e4a945 100644 --- a/lib/colvars/colvarbias_meta.cpp +++ b/lib/colvars/colvarbias_meta.cpp @@ -37,7 +37,6 @@ colvarbias_meta::colvarbias_meta(char const *key) { new_hills_begin = hills.end(); hills_traj_os = NULL; - replica_hills_os = NULL; ebmeta_equil_steps = 0L; } @@ -203,23 +202,37 @@ int colvarbias_meta::init_ebmeta_params(std::string const &conf) target_dist = new colvar_grid_scalar(); target_dist->init_from_colvars(colvars); std::string target_dist_file; - get_keyval(conf, "targetdistfile", target_dist_file); + get_keyval(conf, "targetDistFile", target_dist_file); std::ifstream targetdiststream(target_dist_file.c_str()); target_dist->read_multicol(targetdiststream); cvm::real min_val = target_dist->minimum_value(); + cvm::real max_val = target_dist->maximum_value(); if(min_val<0){ - cvm::error("Error: Target distribution of ebMeta " + cvm::error("Error: Target distribution of EBMetaD " "has negative values!.\n", INPUT_ERROR); } - cvm::real min_pos_val = target_dist->minimum_pos_value(); - if(min_pos_val<=0){ - cvm::error("Error: Target distribution of ebMeta has negative " - "or zero minimum positive value!.\n", INPUT_ERROR); - } - if(min_val==0){ - cvm::log("WARNING: Target distribution has zero values.\n"); - cvm::log("Zeros will be converted to the minimum positive value.\n"); - target_dist->remove_zeros(min_pos_val); + cvm::real target_dist_min_val; + get_keyval(conf, "targetDistMinVal", target_dist_min_val, 1/1000000.0); + if(target_dist_min_val>0 && target_dist_min_val<1){ + target_dist_min_val=max_val*target_dist_min_val; + target_dist->remove_small_values(target_dist_min_val); + } else { + if (target_dist_min_val==0) { + cvm::log("NOTE: targetDistMinVal is set to zero, the minimum value of the target \n"); + cvm::log(" distribution will be set as the minimum positive value.\n"); + cvm::real min_pos_val = target_dist->minimum_pos_value(); + if(min_pos_val<=0){ + cvm::error("Error: Target distribution of EBMetaD has negative " + "or zero minimum positive value!.\n", INPUT_ERROR); + } + if(min_val==0){ + cvm::log("WARNING: Target distribution has zero values.\n"); + cvm::log("Zeros will be converted to the minimum positive value.\n"); + target_dist->remove_small_values(min_pos_val); + } + } else { + cvm::error("Error: targetDistMinVal must be a value between 0 and 1!.\n", INPUT_ERROR); + } } // normalize target distribution and multiply by effective volume = exp(differential entropy) target_dist->multiply_constant(1.0/target_dist->integral()); @@ -235,14 +248,14 @@ int colvarbias_meta::init_ebmeta_params(std::string const &conf) colvarbias_meta::~colvarbias_meta() { colvarbias_meta::clear_state_data(); + colvarproxy *proxy = cvm::proxy; - if (replica_hills_os) { - cvm::proxy->close_output_stream(replica_hills_file); - replica_hills_os = NULL; + if (proxy->get_output_stream(replica_hills_file)) { + proxy->close_output_stream(replica_hills_file); } if (hills_traj_os) { - cvm::proxy->close_output_stream(hills_traj_file_name()); + proxy->close_output_stream(hills_traj_file_name()); hills_traj_os = NULL; } @@ -523,6 +536,8 @@ int colvarbias_meta::update_bias() case multiple_replicas: create_hill(hill(hill_weight*hills_scale, colvars, hill_width, replica_id)); + std::ostream *replica_hills_os = + cvm::proxy->get_output_stream(replica_hills_file); if (replica_hills_os) { *replica_hills_os << hills.back(); } else { @@ -921,13 +936,16 @@ void colvarbias_meta::recount_hills_off_grid(colvarbias_meta::hill_iter h_first int colvarbias_meta::replica_share() { + colvarproxy *proxy = cvm::proxy; // sync with the other replicas (if needed) if (comm == multiple_replicas) { // reread the replicas registry update_replicas_registry(); // empty the output buffer + std::ostream *replica_hills_os = + proxy->get_output_stream(replica_hills_file); if (replica_hills_os) { - cvm::proxy->flush_output_stream(replica_hills_os); + proxy->flush_output_stream(replica_hills_os); } read_replica_files(); } @@ -1089,11 +1107,7 @@ void colvarbias_meta::read_replica_files() (replicas[ir])->replica_state_file+"\".\n"); std::ifstream is((replicas[ir])->replica_state_file.c_str()); - if (! (replicas[ir])->read_state(is)) { - cvm::log("Reading from file \""+(replicas[ir])->replica_state_file+ - "\" failed or incomplete: will try again in "+ - cvm::to_str(replica_update_freq)+" steps.\n"); - } else { + if ((replicas[ir])->read_state(is)) { // state file has been read successfully (replicas[ir])->replica_state_file_in_sync = true; (replicas[ir])->update_status = 0; @@ -1550,15 +1564,11 @@ int colvarbias_meta::setup_output() // for the others to read // open the "hills" buffer file - if (!replica_hills_os) { - cvm::proxy->backup_file(replica_hills_file); - replica_hills_os = cvm::proxy->output_stream(replica_hills_file); - if (!replica_hills_os) return cvm::get_error(); - replica_hills_os->setf(std::ios::scientific, std::ios::floatfield); - } + reopen_replica_buffer_file(); // write the state file (so that there is always one available) write_replica_state_file(); + // schedule to read the state files of the other replicas for (size_t ir = 0; ir < replicas.size(); ir++) { (replicas[ir])->replica_state_file_in_sync = false; @@ -1661,15 +1671,16 @@ std::ostream & colvarbias_meta::write_state_data(std::ostream& os) int colvarbias_meta::write_state_to_replicas() { + int error_code = COLVARS_OK; if (comm != single_replica) { - write_replica_state_file(); - // schedule to reread the state files of the other replicas (they - // have also rewritten them) + error_code |= write_replica_state_file(); + error_code |= reopen_replica_buffer_file(); + // schedule to reread the state files of the other replicas for (size_t ir = 0; ir < replicas.size(); ir++) { (replicas[ir])->replica_state_file_in_sync = false; } } - return COLVARS_OK; + return error_code; } @@ -1693,6 +1704,20 @@ void colvarbias_meta::write_pmf() // output the PMF from this instance or replica pmf->reset(); pmf->add_grid(*hills_energy); + + if (ebmeta) { + int nt_points=pmf->number_of_points(); + for (int i = 0; i < nt_points; i++) { + cvm:: real pmf_val=0.0; + cvm:: real target_val=target_dist->value(i); + if (target_val>0) { + pmf_val=pmf->value(i); + pmf_val=pmf_val+cvm::temperature() * cvm::boltzmann() * std::log(target_val); + } + pmf->set_value(i,pmf_val); + } + } + cvm::real const max = pmf->maximum_value(); pmf->add_constant(-1.0 * max); pmf->multiply_constant(-1.0); @@ -1716,10 +1741,24 @@ void colvarbias_meta::write_pmf() if (comm != single_replica) { // output the combined PMF from all replicas pmf->reset(); - pmf->add_grid(*hills_energy); + // current replica already included in the pools of replicas for (size_t ir = 0; ir < replicas.size(); ir++) { pmf->add_grid(*(replicas[ir]->hills_energy)); } + + if (ebmeta) { + int nt_points=pmf->number_of_points(); + for (int i = 0; i < nt_points; i++) { + cvm:: real pmf_val=0.0; + cvm:: real target_val=target_dist->value(i); + if (target_val>0) { + pmf_val=pmf->value(i); + pmf_val=pmf_val+cvm::temperature() * cvm::boltzmann() * std::log(target_val); + } + pmf->set_value(i,pmf_val); + } + } + cvm::real const max = pmf->maximum_value(); pmf->add_constant(-1.0 * max); pmf->multiply_constant(-1.0); @@ -1744,74 +1783,47 @@ void colvarbias_meta::write_pmf() int colvarbias_meta::write_replica_state_file() { + colvarproxy *proxy = cvm::proxy; + if (cvm::debug()) { cvm::log("Writing replica state file for bias \""+name+"\"\n"); } - // write down also the restart for the other replicas - cvm::backup_file(replica_state_file.c_str()); - std::ostream *rep_state_os = cvm::proxy->output_stream(replica_state_file); - if (rep_state_os == NULL) { - cvm::error("Error: in opening file \""+ - replica_state_file+"\" for writing.\n", FILE_ERROR); - return FILE_ERROR; + + int error_code = COLVARS_OK; + + // Write to temporary state file + std::string const tmp_state_file(replica_state_file+".tmp"); + error_code |= proxy->remove_file(tmp_state_file); + std::ostream *rep_state_os = cvm::proxy->output_stream(tmp_state_file); + if (rep_state_os) { + if (!write_state(*rep_state_os)) { + error_code |= cvm::error("Error: in writing to temporary file \""+ + tmp_state_file+"\".\n", FILE_ERROR); + } } + error_code |= proxy->close_output_stream(tmp_state_file); - rep_state_os->setf(std::ios::scientific, std::ios::floatfield); + error_code |= proxy->rename_file(tmp_state_file, replica_state_file); - if (!write_state(*rep_state_os)) { - cvm::error("Error: in writing to file \""+ - replica_state_file+"\".\n", FILE_ERROR); - cvm::proxy->close_output_stream(replica_state_file); - return FILE_ERROR; + return error_code; +} + + +int colvarbias_meta::reopen_replica_buffer_file() +{ + int error_code = COLVARS_OK; + colvarproxy *proxy = cvm::proxy; + if (proxy->get_output_stream(replica_hills_file) != NULL) { + error_code |= proxy->close_output_stream(replica_hills_file); } - - cvm::proxy->close_output_stream(replica_state_file); - - // rep_state_os.setf(std::ios::scientific, std::ios::floatfield); - // rep_state_os << "\n" - // << "metadynamics {\n" - // << " configuration {\n" - // << " name " << this->name << "\n" - // << " step " << cvm::step_absolute() << "\n"; - // if (this->comm != single_replica) { - // rep_state_os << " replicaID " << this->replica_id << "\n"; - // } - // rep_state_os << " }\n\n"; - // rep_state_os << " hills_energy\n"; - // rep_state_os << std::setprecision(cvm::cv_prec) - // << std::setw(cvm::cv_width); - // hills_energy->write_restart(rep_state_os); - // rep_state_os << " hills_energy_gradients\n"; - // rep_state_os << std::setprecision(cvm::cv_prec) - // << std::setw(cvm::cv_width); - // hills_energy_gradients->write_restart(rep_state_os); - - // if ( (!use_grids) || keep_hills ) { - // // write all hills currently in memory - // for (std::list::const_iterator h = this->hills.begin(); - // h != this->hills.end(); - // h++) { - // rep_state_os << *h; - // } - // } else { - // // write just those that are near the grid boundaries - // for (std::list::const_iterator h = this->hills_off_grid.begin(); - // h != this->hills_off_grid.end(); - // h++) { - // rep_state_os << *h; - // } - // } - // rep_state_os << "}\n\n"; - // rep_state_os.close(); - - // reopen the hills file - cvm::proxy->close_output_stream(replica_hills_file); - cvm::proxy->backup_file(replica_hills_file); - replica_hills_os = cvm::proxy->output_stream(replica_hills_file); - if (!replica_hills_os) return cvm::get_error(); - replica_hills_os->setf(std::ios::scientific, std::ios::floatfield); - - return COLVARS_OK; + error_code |= proxy->remove_file(replica_hills_file); + std::ostream *replica_hills_os = proxy->output_stream(replica_hills_file); + if (replica_hills_os) { + replica_hills_os->setf(std::ios::scientific, std::ios::floatfield); + } else { + error_code |= FILE_ERROR; + } + return error_code; } @@ -1883,5 +1895,3 @@ std::ostream & operator << (std::ostream &os, colvarbias_meta::hill const &h) return os; } - - diff --git a/lib/colvars/colvarbias_meta.h b/lib/colvars/colvarbias_meta.h index 0ba2bef1c3..8e98274b2d 100644 --- a/lib/colvars/colvarbias_meta.h +++ b/lib/colvars/colvarbias_meta.h @@ -215,9 +215,12 @@ protected: /// \brief Read new data from replicas' files virtual void read_replica_files(); - /// \brief Write data to other replicas + /// Write full state information to be read by other replicas virtual int write_replica_state_file(); + /// Call this after write_replica_state_file() + virtual int reopen_replica_buffer_file(); + /// \brief Additional, "mirror" metadynamics biases, to collect info /// from the other replicas /// @@ -251,9 +254,6 @@ protected: /// This file becomes empty after replica_state_file is rewritten std::string replica_hills_file; - /// \brief Output stream corresponding to replica_hills_file - std::ostream *replica_hills_os; - /// Position within replica_hills_file (when reading it) int replica_hills_file_pos; diff --git a/lib/colvars/colvarbias_restraint.cpp b/lib/colvars/colvarbias_restraint.cpp index 90588f5a1f..ab02820cf0 100644 --- a/lib/colvars/colvarbias_restraint.cpp +++ b/lib/colvars/colvarbias_restraint.cpp @@ -1295,7 +1295,8 @@ colvarvalue const colvarbias_restraint_linear::restraint_force(size_t i) const cvm::real colvarbias_restraint_linear::d_restraint_potential_dk(size_t i) const { - return 1.0 / variables(i)->width * (variables(i)->value() - colvar_centers[i]); + return 1.0 / variables(i)->width * (variables(i)->value() - + colvar_centers[i]).sum(); } diff --git a/lib/colvars/colvarcomp.cpp b/lib/colvars/colvarcomp.cpp index 3075ed82ca..431884a877 100644 --- a/lib/colvars/colvarcomp.cpp +++ b/lib/colvars/colvarcomp.cpp @@ -7,6 +7,8 @@ // If you wish to distribute your changes, please submit them to the // Colvars repository at GitHub. +#include + #include "colvarmodule.h" #include "colvarvalue.h" #include "colvar.h" diff --git a/lib/colvars/colvarcomp.h b/lib/colvars/colvarcomp.h index f615680ba6..1d95cbe600 100644 --- a/lib/colvars/colvarcomp.h +++ b/lib/colvars/colvarcomp.h @@ -24,6 +24,13 @@ #include "colvar.h" #include "colvaratoms.h" +#if (__cplusplus >= 201103L) +#include "colvar_geometricpath.h" +#include +#endif // C++11 checking + +#include + /// \brief Colvar component (base class for collective variables) /// @@ -688,9 +695,6 @@ protected: /// Reference coordinates std::vector ref_pos; - /// Geometric center of the reference coordinates - cvm::atom_pos ref_pos_center; - /// Eigenvector (of a normal or essential mode): will always have zero center std::vector eigenvec; @@ -883,9 +887,8 @@ protected: /// Integer exponent of the function denominator int ed; - /// \brief If true, group2 will be treated as a single atom, stored in this - /// accessory group - cvm::atom_group *group2_center; + /// If true, group2 will be treated as a single atom + bool b_group2_center_only; /// Tolerance for the pair list cvm::real tolerance; @@ -937,9 +940,12 @@ public: bool **pairlist_elem, cvm::real tolerance); - /// Main workhorse function + /// Workhorse function template int compute_coordnum(); + /// Workhorse function + template void main_loop(bool **pairlist_elem); + }; @@ -1383,6 +1389,222 @@ public: }; + +class colvar::componentDisabled + : public colvar::cvc +{ +public: + componentDisabled(std::string const &conf) { + cvm::error("Error: this component is not enabled in the current build; please see https://colvars.github.io/README-c++11.html"); + } + virtual ~componentDisabled() {} + virtual void calc_value() {} + virtual void calc_gradients() {} + virtual void apply_force(colvarvalue const &force) {} +}; + + + +#if (__cplusplus >= 201103L) +class colvar::CartesianBasedPath + : public colvar::cvc +{ +protected: + virtual void computeReferenceDistance(std::vector& result); + /// Selected atoms + cvm::atom_group *atoms; + /// Fitting options + bool has_user_defined_fitting; + /// Reference frames + std::vector> reference_frames; + std::vector> reference_fitting_frames; + /// Atom groups for RMSD calculation together with reference frames + std::vector comp_atoms; + /// Total number of reference frames + size_t total_reference_frames; +public: + CartesianBasedPath(std::string const &conf); + virtual ~CartesianBasedPath(); + virtual void calc_value() = 0; + virtual void apply_force(colvarvalue const &force) = 0; +}; + +/// \brief Colvar component: alternative path collective variable using geometry, variable s +/// For more information see https://plumed.github.io/doc-v2.5/user-doc/html/_p_a_t_h.html +/// Díaz Leines, G.; Ensing, B. Path Finding on High-Dimensional Free Energy Landscapes. Phys. Rev. Lett. 2012, 109 (2), 020601. https://doi.org/10.1103/PhysRevLett.109.020601. +class colvar::gspath + : public colvar::CartesianBasedPath, public GeometricPathCV::GeometricPathBase +{ +private: + // Optimal rotation for compute v3 + cvm::rotation rot_v3; +protected: + virtual void prepareVectors(); + virtual void updateReferenceDistances(); +public: + gspath(std::string const &conf); + virtual ~gspath() {} + virtual void calc_value(); + virtual void calc_gradients(); + virtual void apply_force(colvarvalue const &force); +}; + + + +/// \brief Colvar component: alternative path collective variable using geometry, variable z +/// This should be merged with gspath in the same class by class inheritance or something else +class colvar::gzpath + : public colvar::CartesianBasedPath, public GeometricPathCV::GeometricPathBase +{ +private: + // Optimal rotation for compute v3, v4 + cvm::rotation rot_v3; + cvm::rotation rot_v4; +protected: + virtual void prepareVectors(); + virtual void updateReferenceDistances(); +public: + gzpath(std::string const &conf); + virtual ~gzpath() {} + virtual void calc_value(); + virtual void calc_gradients(); + virtual void apply_force(colvarvalue const &force); +}; + +/// Current only linear combination of sub-CVCs is available +class colvar::linearCombination + : public colvar::cvc +{ +protected: + /// Map from string to the types of colvar components + std::map> string_cv_map; + /// Sub-colvar components + std::vector cv; + /// If all sub-cvs use explicit gradients then we also use it + bool use_explicit_gradients; +protected: + cvm::real getPolynomialFactorOfCVGradient(size_t i_cv) const; +public: + linearCombination(std::string const &conf); + virtual ~linearCombination(); + virtual void calc_value(); + virtual void calc_gradients(); + virtual void apply_force(colvarvalue const &force); +}; + + +class colvar::CVBasedPath + : public colvar::cvc +{ +protected: + /// Map from string to the types of colvar components + std::map> string_cv_map; + /// Sub-colvar components + std::vector cv; + /// Refernce colvar values from path + std::vector> ref_cv; + /// If all sub-cvs use explicit gradients then we also use it + bool use_explicit_gradients; + /// Total number of reference frames + size_t total_reference_frames; +protected: + virtual void computeReferenceDistance(std::vector& result); + cvm::real getPolynomialFactorOfCVGradient(size_t i_cv) const; +public: + CVBasedPath(std::string const &conf); + virtual ~CVBasedPath(); + virtual void calc_value() = 0; + virtual void apply_force(colvarvalue const &force) = 0; +}; + + +/// \brief Colvar component: alternative path collective variable using geometry, variable s +/// Allow any combination of existing (scalar) CVs +/// For more information see https://plumed.github.io/doc-v2.5/user-doc/html/_p_a_t_h.html +/// Díaz Leines, G.; Ensing, B. Path Finding on High-Dimensional Free Energy Landscapes. Phys. Rev. Lett. 2012, 109 (2), 020601. https://doi.org/10.1103/PhysRevLett.109.020601. +class colvar::gspathCV + : public colvar::CVBasedPath, public GeometricPathCV::GeometricPathBase +{ +protected: + virtual void updateReferenceDistances(); + virtual void prepareVectors(); +public: + gspathCV(std::string const &conf); + virtual ~gspathCV(); + virtual void calc_value(); + virtual void calc_gradients(); + virtual void apply_force(colvarvalue const &force); +}; + + + +class colvar::gzpathCV + : public colvar::CVBasedPath, public GeometricPathCV::GeometricPathBase +{ +protected: + virtual void updateReferenceDistances(); + virtual void prepareVectors(); +public: + gzpathCV(std::string const &conf); + virtual ~gzpathCV(); + virtual void calc_value(); + virtual void calc_gradients(); + virtual void apply_force(colvarvalue const &force); +}; + +#else // if the compiler doesn't support C++11 + +class colvar::linearCombination + : public colvar::componentDisabled +{ +public: + linearCombination(std::string const &conf) : componentDisabled(conf) {} +}; + +class colvar::CartesianBasedPath + : public colvar::componentDisabled +{ +public: + CartesianBasedPath(std::string const &conf) : componentDisabled(conf) {} +}; + +class colvar::CVBasedPath + : public colvar::componentDisabled +{ +public: + CVBasedPath(std::string const &conf) : componentDisabled(conf) {} +}; + +class colvar::gspath + : public colvar::componentDisabled +{ +public: + gspath(std::string const &conf) : componentDisabled(conf) {} +}; + +class colvar::gzpath + : public colvar::componentDisabled +{ +public: + gzpath(std::string const &conf) : componentDisabled(conf) {} +}; + +class colvar::gspathCV + : public colvar::componentDisabled +{ +public: + gspathCV(std::string const &conf) : componentDisabled(conf) {} +}; + +class colvar::gzpathCV + : public colvar::componentDisabled +{ +public: + gzpathCV(std::string const &conf) : componentDisabled(conf) {} +}; + +#endif // C++11 checking + // metrics functions for cvc implementations // simple definitions of the distance functions; these are useful only diff --git a/lib/colvars/colvarcomp_coordnums.cpp b/lib/colvars/colvarcomp_coordnums.cpp index 059b0c825b..b6dd6535ef 100644 --- a/lib/colvars/colvarcomp_coordnums.cpp +++ b/lib/colvars/colvarcomp_coordnums.cpp @@ -91,7 +91,7 @@ cvm::real colvar::coordnum::switching_function(cvm::real const &r0, colvar::coordnum::coordnum(std::string const &conf) - : cvc(conf), b_anisotropic(false), group2_center(NULL), pairlist(NULL) + : cvc(conf), b_anisotropic(false), pairlist(NULL) { function_type = "coordnum"; @@ -156,14 +156,7 @@ colvar::coordnum::coordnum(std::string const &conf) cvm::log("Warning: only minimum-image distances are used by this variable.\n"); } - bool b_group2_center_only = false; get_keyval(conf, "group2CenterOnly", b_group2_center_only, group2->b_dummy); - if (b_group2_center_only) { - if (!group2_center) { - group2_center = new cvm::atom_group(); - group2_center->add_atom(cvm::atom()); - } - } get_keyval(conf, "tolerance", tolerance, 0.0); if (tolerance > 0) { @@ -185,7 +178,7 @@ colvar::coordnum::coordnum(std::string const &conf) colvar::coordnum::coordnum() - : b_anisotropic(false), group2_center(NULL), pairlist(NULL) + : b_anisotropic(false), pairlist(NULL) { function_type = "coordnum"; x.type(colvarvalue::type_scalar); @@ -197,69 +190,60 @@ colvar::coordnum::~coordnum() if (pairlist != NULL) { delete [] pairlist; } - if (group2_center != NULL) { - delete group2_center; +} + + +template void colvar::coordnum::main_loop(bool **pairlist_elem) +{ + if (b_group2_center_only) { + cvm::atom group2_com_atom; + group2_com_atom.pos = group2->center_of_mass(); + for (cvm::atom_iter ai1 = group1->begin(); ai1 != group1->end(); ai1++) { + x.real_value += switching_function(r0, r0_vec, en, ed, + *ai1, group2_com_atom, + pairlist_elem, + tolerance); + } + if (b_group2_center_only) { + group2->set_weighted_gradient(group2_com_atom.grad); + } + } else { + for (cvm::atom_iter ai1 = group1->begin(); ai1 != group1->end(); ai1++) { + for (cvm::atom_iter ai2 = group2->begin(); ai2 != group2->end(); ai2++) { + x.real_value += switching_function(r0, r0_vec, en, ed, + *ai1, *ai2, + pairlist_elem, + tolerance); + } + } } } template int colvar::coordnum::compute_coordnum() { - if (group2_center) { - (*group2_center)[0].pos = group2->center_of_mass(); - group2_center->calc_required_properties(); - } - cvm::atom_group *group2p = group2_center ? group2_center : group2; - bool const use_pairlist = (pairlist != NULL); bool const rebuild_pairlist = (pairlist != NULL) && (cvm::step_relative() % pairlist_freq == 0); bool *pairlist_elem = use_pairlist ? pairlist : NULL; - cvm::atom_iter ai1 = group1->begin(), ai2 = group2p->begin(); - cvm::atom_iter const ai1_end = group1->end(); - cvm::atom_iter const ai2_end = group2p->end(); if (b_anisotropic) { if (use_pairlist) { - if (rebuild_pairlist) { - int const flags = compute_flags | ef_anisotropic | ef_use_pairlist | ef_rebuild_pairlist; - for (ai1 = group1->begin(); ai1 != ai1_end; ai1++) { - for (ai2 = group2->begin(); ai2 != ai2_end; ai2++) { - x.real_value += switching_function(r0, r0_vec, en, ed, - *ai1, *ai2, - &pairlist_elem, - tolerance); - } - } - + main_loop(&pairlist_elem); } else { - int const flags = compute_flags | ef_anisotropic | ef_use_pairlist; - for (ai1 = group1->begin(); ai1 != ai1_end; ai1++) { - for (ai2 = group2->begin(); ai2 != ai2_end; ai2++) { - x.real_value += switching_function(r0, r0_vec, en, ed, - *ai1, *ai2, - &pairlist_elem, - tolerance); - } - } + main_loop(&pairlist_elem); } - } else { // if (use_pairlist) { + } else { int const flags = compute_flags | ef_anisotropic; - for (ai1 = group1->begin(); ai1 != ai1_end; ai1++) { - for (ai2 = group2->begin(); ai2 != ai2_end; ai2++) { - x.real_value += switching_function(r0, r0_vec, en, ed, - *ai1, *ai2, - NULL, 0.0); - } - } + main_loop(NULL); } } else { @@ -267,46 +251,17 @@ template int colvar::coordnum::compute_coordnum() if (use_pairlist) { if (rebuild_pairlist) { - int const flags = compute_flags | ef_use_pairlist | ef_rebuild_pairlist; - for (ai1 = group1->begin(); ai1 != ai1_end; ai1++) { - for (ai2 = group2->begin(); ai2 != ai2_end; ai2++) { - x.real_value += switching_function(r0, r0_vec, en, ed, - *ai1, *ai2, - &pairlist_elem, - tolerance); - } - } - + main_loop(&pairlist_elem); } else { - int const flags = compute_flags | ef_use_pairlist; - for (ai1 = group1->begin(); ai1 != ai1_end; ai1++) { - for (ai2 = group2->begin(); ai2 != ai2_end; ai2++) { - x.real_value += switching_function(r0, r0_vec, en, ed, - *ai1, *ai2, - &pairlist_elem, - tolerance); - } - } + main_loop(&pairlist_elem); } - } else { // if (use_pairlist) { + } else { int const flags = compute_flags; - for (ai1 = group1->begin(); ai1 != ai1_end; ai1++) { - for (ai2 = group2->begin(); ai2 != ai2_end; ai2++) { - x.real_value += switching_function(r0, r0_vec, en, ed, - *ai1, *ai2, - NULL, 0.0); - } - } - } - } - - if (compute_flags & ef_gradients) { - if (group2_center) { - group2->set_weighted_gradient((*group2_center)[0].grad); + main_loop(NULL); } } diff --git a/lib/colvars/colvarcomp_distances.cpp b/lib/colvars/colvarcomp_distances.cpp index d9cd9d55e4..7cb4c30c31 100644 --- a/lib/colvars/colvarcomp_distances.cpp +++ b/lib/colvars/colvarcomp_distances.cpp @@ -1013,8 +1013,7 @@ colvar::rmsd::rmsd(std::string const &conf) cvm::to_str(atoms->size())+").\n"); return; } - } - { + } else { // Only look for ref pos file if ref positions not already provided std::string ref_pos_file; if (get_keyval(conf, "refPositionsFile", ref_pos_file, std::string(""))) { @@ -1041,12 +1040,15 @@ colvar::rmsd::rmsd(std::string const &conf) cvm::load_coords(ref_pos_file.c_str(), &ref_pos, atoms, ref_pos_col, ref_pos_col_value); + } else { + cvm::error("Error: no reference positions for RMSD; use either refPositions of refPositionsFile."); + return; } } if (ref_pos.size() != atoms->size()) { cvm::error("Error: found " + cvm::to_str(ref_pos.size()) + - " reference positions; expected " + cvm::to_str(atoms->size())); + " reference positions for RMSD; expected " + cvm::to_str(atoms->size())); return; } diff --git a/lib/colvars/colvarcomp_gpath.cpp b/lib/colvars/colvarcomp_gpath.cpp new file mode 100644 index 0000000000..530aaf3284 --- /dev/null +++ b/lib/colvars/colvarcomp_gpath.cpp @@ -0,0 +1,910 @@ +#if (__cplusplus >= 201103L) + +// This file is part of the Collective Variables module (Colvars). +// The original version of Colvars and its updates are located at: +// https://github.com/colvars/colvars +// Please update all Colvars source files before making any changes. +// If you wish to distribute your changes, please submit them to the +// Colvars repository at GitHub. + +#include +#include +#include +#include +#include + +#include "colvarmodule.h" +#include "colvarvalue.h" +#include "colvarparse.h" +#include "colvar.h" +#include "colvarcomp.h" + +namespace GeometricPathCV { +void init_string_cv_map(std::map>& string_cv_map); +} + +bool compareColvarComponent(colvar::cvc *i, colvar::cvc *j) +{ + return i->name < j->name; +} + +colvar::CartesianBasedPath::CartesianBasedPath(std::string const &conf): cvc(conf), atoms(nullptr), reference_frames(0) { + // Parse selected atoms + atoms = parse_group(conf, "atoms"); + has_user_defined_fitting = false; + std::string fitting_conf; + if (key_lookup(conf, "fittingAtoms", &fitting_conf)) { + has_user_defined_fitting = true; + } + // Lookup reference column of PDB + // Copied from the RMSD class + std::string reference_column; + double reference_column_value; + if (get_keyval(conf, "refPositionsCol", reference_column, std::string(""))) { + bool found = get_keyval(conf, "refPositionsColValue", reference_column_value, 0.0); + if (found && reference_column_value == 0.0) { + cvm::error("Error: refPositionsColValue, " + "if provided, must be non-zero.\n"); + return; + } + } + // Lookup all reference frames + bool has_frames = true; + total_reference_frames = 0; + while (has_frames) { + std::string reference_position_file_lookup = "refPositionsFile" + cvm::to_str(total_reference_frames + 1); + if (key_lookup(conf, reference_position_file_lookup.c_str())) { + std::string reference_position_filename; + get_keyval(conf, reference_position_file_lookup.c_str(), reference_position_filename, std::string("")); + std::vector reference_position(atoms->size()); + cvm::load_coords(reference_position_filename.c_str(), &reference_position, atoms, reference_column, reference_column_value); + reference_frames.push_back(reference_position); + ++total_reference_frames; + } else { + has_frames = false; + } + } + // Setup alignment to compute RMSD with respect to reference frames + for (size_t i_frame = 0; i_frame < reference_frames.size(); ++i_frame) { + cvm::atom_group* tmp_atoms = parse_group(conf, "atoms"); + if (!has_user_defined_fitting) { + // Swipe from the rmsd class + tmp_atoms->b_center = true; + tmp_atoms->b_rotate = true; + tmp_atoms->ref_pos = reference_frames[i_frame]; + tmp_atoms->center_ref_pos(); + tmp_atoms->enable(f_ag_fit_gradients); + tmp_atoms->rot.request_group1_gradients(tmp_atoms->size()); + tmp_atoms->rot.request_group2_gradients(tmp_atoms->size()); + comp_atoms.push_back(tmp_atoms); + } else { + // parse a group of atoms for fitting + std::string fitting_group_name = std::string("fittingAtoms") + cvm::to_str(i_frame); + cvm::atom_group* tmp_fitting_atoms = new cvm::atom_group(fitting_group_name.c_str()); + tmp_fitting_atoms->parse(fitting_conf); + tmp_fitting_atoms->disable(f_ag_scalable); + tmp_fitting_atoms->disable(f_ag_scalable_com); + tmp_fitting_atoms->fit_gradients.assign(tmp_fitting_atoms->size(), cvm::atom_pos(0.0, 0.0, 0.0)); + std::string reference_position_file_lookup = "refPositionsFile" + cvm::to_str(i_frame + 1); + std::string reference_position_filename; + get_keyval(conf, reference_position_file_lookup.c_str(), reference_position_filename, std::string("")); + std::vector reference_fitting_position(tmp_fitting_atoms->size()); + cvm::load_coords(reference_position_filename.c_str(), &reference_fitting_position, tmp_fitting_atoms, reference_column, reference_column_value); + // setup the atom group for calculating + tmp_atoms->b_center = true; + tmp_atoms->b_rotate = true; + tmp_atoms->b_user_defined_fit = true; + tmp_atoms->disable(f_ag_scalable); + tmp_atoms->disable(f_ag_scalable_com); + tmp_atoms->ref_pos = reference_fitting_position; + tmp_atoms->center_ref_pos(); + tmp_atoms->enable(f_ag_fit_gradients); + tmp_atoms->enable(f_ag_fitting_group); + tmp_atoms->fitting_group = tmp_fitting_atoms; + tmp_atoms->rot.request_group1_gradients(tmp_fitting_atoms->size()); + tmp_atoms->rot.request_group2_gradients(tmp_fitting_atoms->size()); + reference_fitting_frames.push_back(reference_fitting_position); + comp_atoms.push_back(tmp_atoms); + } + } + x.type(colvarvalue::type_scalar); + // Don't use implicit gradient + enable(f_cvc_explicit_gradient); +} + +colvar::CartesianBasedPath::~CartesianBasedPath() { + for (auto it_comp_atoms = comp_atoms.begin(); it_comp_atoms != comp_atoms.end(); ++it_comp_atoms) { + if (*it_comp_atoms != nullptr) { + delete (*it_comp_atoms); + (*it_comp_atoms) = nullptr; + } + } +} + +void colvar::CartesianBasedPath::computeReferenceDistance(std::vector& result) { + for (size_t i_frame = 0; i_frame < reference_frames.size(); ++i_frame) { + cvm::real frame_rmsd = 0.0; + for (size_t i_atom = 0; i_atom < atoms->size(); ++i_atom) { + frame_rmsd += ((*(comp_atoms[i_frame]))[i_atom].pos - reference_frames[i_frame][i_atom]).norm2(); + } + frame_rmsd /= cvm::real(atoms->size()); + frame_rmsd = cvm::sqrt(frame_rmsd); + result[i_frame] = frame_rmsd; + } +} + +colvar::gspath::gspath(std::string const &conf): CartesianBasedPath(conf) { + function_type = "gspath"; + get_keyval(conf, "useSecondClosestFrame", use_second_closest_frame, true); + if (use_second_closest_frame == true) { + cvm::log(std::string("Geometric path s(σ) will use the second closest frame to compute s_(m-1)\n")); + } else { + cvm::log(std::string("Geometric path s(σ) will use the neighbouring frame to compute s_(m-1)\n")); + } + get_keyval(conf, "useThirdClosestFrame", use_third_closest_frame, false); + if (use_third_closest_frame == true) { + cvm::log(std::string("Geometric path s(σ) will use the third closest frame to compute s_(m+1)\n")); + } else { + cvm::log(std::string("Geometric path s(σ) will use the neighbouring frame to compute s_(m+1)\n")); + } + GeometricPathCV::GeometricPathBase::initialize(atoms->size(), cvm::atom_pos(), total_reference_frames, use_second_closest_frame, use_third_closest_frame); + cvm::log(std::string("Geometric pathCV(s) is initialized.\n")); + cvm::log(std::string("Geometric pathCV(s) loaded ") + cvm::to_str(reference_frames.size()) + std::string(" frames.\n")); +} + +void colvar::gspath::updateReferenceDistances() { + computeReferenceDistance(frame_distances); +} + +void colvar::gspath::prepareVectors() { + size_t i_atom; + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + // v1 = s_m - z + v1[i_atom] = reference_frames[min_frame_index_1][i_atom] - (*(comp_atoms[min_frame_index_1]))[i_atom].pos; + // v2 = z - s_(m-1) + v2[i_atom] = (*(comp_atoms[min_frame_index_2]))[i_atom].pos - reference_frames[min_frame_index_2][i_atom]; + } + if (min_frame_index_3 < 0 || min_frame_index_3 > M) { + cvm::atom_pos reference_cog_1, reference_cog_2; + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + reference_cog_1 += reference_frames[min_frame_index_1][i_atom]; + reference_cog_2 += reference_frames[min_frame_index_2][i_atom]; + } + reference_cog_1 /= reference_frames[min_frame_index_1].size(); + reference_cog_2 /= reference_frames[min_frame_index_2].size(); + std::vector tmp_reference_frame_1(reference_frames[min_frame_index_1].size()); + std::vector tmp_reference_frame_2(reference_frames[min_frame_index_2].size()); + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + tmp_reference_frame_1[i_atom] = reference_frames[min_frame_index_1][i_atom] - reference_cog_1; + tmp_reference_frame_2[i_atom] = reference_frames[min_frame_index_2][i_atom] - reference_cog_2; + } + if (has_user_defined_fitting) { + cvm::atom_pos reference_fitting_cog_1, reference_fitting_cog_2; + for (i_atom = 0; i_atom < reference_fitting_frames[min_frame_index_1].size(); ++i_atom) { + reference_fitting_cog_1 += reference_fitting_frames[min_frame_index_1][i_atom]; + reference_fitting_cog_2 += reference_fitting_frames[min_frame_index_2][i_atom]; + } + reference_fitting_cog_1 /= reference_fitting_frames[min_frame_index_1].size(); + reference_fitting_cog_2 /= reference_fitting_frames[min_frame_index_2].size(); + std::vector tmp_reference_fitting_frame_1(reference_fitting_frames[min_frame_index_1].size()); + std::vector tmp_reference_fitting_frame_2(reference_fitting_frames[min_frame_index_2].size()); + for (i_atom = 0; i_atom < reference_fitting_frames[min_frame_index_1].size(); ++i_atom) { + tmp_reference_fitting_frame_1[i_atom] = reference_fitting_frames[min_frame_index_1][i_atom] - reference_fitting_cog_1; + tmp_reference_fitting_frame_2[i_atom] = reference_fitting_frames[min_frame_index_2][i_atom] - reference_fitting_cog_2; + } + rot_v3.calc_optimal_rotation(tmp_reference_fitting_frame_1, tmp_reference_fitting_frame_2); + } else { + rot_v3.calc_optimal_rotation(tmp_reference_frame_1, tmp_reference_frame_2); + } + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + v3[i_atom] = rot_v3.q.rotate(tmp_reference_frame_1[i_atom]) - tmp_reference_frame_2[i_atom]; + } + } else { + cvm::atom_pos reference_cog_1, reference_cog_3; + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + reference_cog_1 += reference_frames[min_frame_index_1][i_atom]; + reference_cog_3 += reference_frames[min_frame_index_3][i_atom]; + } + reference_cog_1 /= reference_frames[min_frame_index_1].size(); + reference_cog_3 /= reference_frames[min_frame_index_3].size(); + std::vector tmp_reference_frame_1(reference_frames[min_frame_index_1].size()); + std::vector tmp_reference_frame_3(reference_frames[min_frame_index_3].size()); + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + tmp_reference_frame_1[i_atom] = reference_frames[min_frame_index_1][i_atom] - reference_cog_1; + tmp_reference_frame_3[i_atom] = reference_frames[min_frame_index_3][i_atom] - reference_cog_3; + } + if (has_user_defined_fitting) { + cvm::atom_pos reference_fitting_cog_1, reference_fitting_cog_3; + for (i_atom = 0; i_atom < reference_fitting_frames[min_frame_index_1].size(); ++i_atom) { + reference_fitting_cog_1 += reference_fitting_frames[min_frame_index_1][i_atom]; + reference_fitting_cog_3 += reference_fitting_frames[min_frame_index_3][i_atom]; + } + reference_fitting_cog_1 /= reference_fitting_frames[min_frame_index_1].size(); + reference_fitting_cog_3 /= reference_fitting_frames[min_frame_index_3].size(); + std::vector tmp_reference_fitting_frame_1(reference_fitting_frames[min_frame_index_1].size()); + std::vector tmp_reference_fitting_frame_3(reference_fitting_frames[min_frame_index_3].size()); + for (i_atom = 0; i_atom < reference_fitting_frames[min_frame_index_1].size(); ++i_atom) { + tmp_reference_fitting_frame_1[i_atom] = reference_fitting_frames[min_frame_index_1][i_atom] - reference_fitting_cog_1; + tmp_reference_fitting_frame_3[i_atom] = reference_fitting_frames[min_frame_index_3][i_atom] - reference_fitting_cog_3; + } + rot_v3.calc_optimal_rotation(tmp_reference_fitting_frame_1, tmp_reference_fitting_frame_3); + } else { + rot_v3.calc_optimal_rotation(tmp_reference_frame_1, tmp_reference_frame_3); + } + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + // v3 = s_(m+1) - s_m + v3[i_atom] = tmp_reference_frame_3[i_atom] - rot_v3.q.rotate(tmp_reference_frame_1[i_atom]); + } + } +} + +void colvar::gspath::calc_value() { + computeValue(); + x = s; +} + +void colvar::gspath::calc_gradients() { + computeDerivatives(); + cvm::rvector tmp_atom_grad_v1, tmp_atom_grad_v2; + // dS(v1, v2(r), v3) / dr = ∂S/∂v1 * dv1/dr + ∂S/∂v2 * dv2/dr + // dv1/dr = [fitting matrix 1][-1, ..., -1] + // dv2/dr = [fitting matrix 2][1, ..., 1] + // ∂S/∂v1 = ± (∂f/∂v1) / (2M) + // ∂S/∂v2 = ± (∂f/∂v2) / (2M) + // dS(v1, v2(r), v3) / dr = -1.0 * ± (∂f/∂v1) / (2M) + ± (∂f/∂v2) / (2M) + for (size_t i_atom = 0; i_atom < atoms->size(); ++i_atom) { + tmp_atom_grad_v1[0] = -1.0 * sign * 0.5 * dfdv1[i_atom][0] / M; + tmp_atom_grad_v1[1] = -1.0 * sign * 0.5 * dfdv1[i_atom][1] / M; + tmp_atom_grad_v1[2] = -1.0 * sign * 0.5 * dfdv1[i_atom][2] / M; + tmp_atom_grad_v2[0] = sign * 0.5 * dfdv2[i_atom][0] / M; + tmp_atom_grad_v2[1] = sign * 0.5 * dfdv2[i_atom][1] / M; + tmp_atom_grad_v2[2] = sign * 0.5 * dfdv2[i_atom][2] / M; + (*(comp_atoms[min_frame_index_1]))[i_atom].grad += tmp_atom_grad_v1; + (*(comp_atoms[min_frame_index_2]))[i_atom].grad += tmp_atom_grad_v2; + } +} + +void colvar::gspath::apply_force(colvarvalue const &force) { + // The force applied to this CV is scalar type + cvm::real const &F = force.real_value; + (*(comp_atoms[min_frame_index_1])).apply_colvar_force(F); + (*(comp_atoms[min_frame_index_2])).apply_colvar_force(F); +} + +colvar::gzpath::gzpath(std::string const &conf): CartesianBasedPath(conf) { + function_type = "gzpath"; + get_keyval(conf, "useSecondClosestFrame", use_second_closest_frame, true); + if (use_second_closest_frame == true) { + cvm::log(std::string("Geometric path z(σ) will use the second closest frame to compute s_(m-1)\n")); + } else { + cvm::log(std::string("Geometric path z(σ) will use the neighbouring frame to compute s_(m-1)\n")); + } + get_keyval(conf, "useThirdClosestFrame", use_third_closest_frame, false); + if (use_third_closest_frame == true) { + cvm::log(std::string("Geometric path z(σ) will use the third closest frame to compute s_(m+1)\n")); + } else { + cvm::log(std::string("Geometric path z(σ) will use the neighbouring frame to compute s_(m+1)\n")); + } + bool b_use_z_square = false; + get_keyval(conf, "useZsquare", b_use_z_square, false); + if (b_use_z_square == true) { + cvm::log(std::string("Geometric path z(σ) will use the square of distance from current frame to path compute z\n")); + } + GeometricPathCV::GeometricPathBase::initialize(atoms->size(), cvm::atom_pos(), total_reference_frames, use_second_closest_frame, use_third_closest_frame, b_use_z_square); + // Logging + cvm::log(std::string("Geometric pathCV(z) is initialized.\n")); + cvm::log(std::string("Geometric pathCV(z) loaded ") + cvm::to_str(reference_frames.size()) + std::string(" frames.\n")); +} + +void colvar::gzpath::updateReferenceDistances() { + computeReferenceDistance(frame_distances); +} + +void colvar::gzpath::prepareVectors() { + cvm::atom_pos reference_cog_1, reference_cog_2; + size_t i_atom; + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + reference_cog_1 += reference_frames[min_frame_index_1][i_atom]; + reference_cog_2 += reference_frames[min_frame_index_2][i_atom]; + } + reference_cog_1 /= reference_frames[min_frame_index_1].size(); + reference_cog_2 /= reference_frames[min_frame_index_2].size(); + std::vector tmp_reference_frame_1(reference_frames[min_frame_index_1].size()); + std::vector tmp_reference_frame_2(reference_frames[min_frame_index_2].size()); + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + tmp_reference_frame_1[i_atom] = reference_frames[min_frame_index_1][i_atom] - reference_cog_1; + tmp_reference_frame_2[i_atom] = reference_frames[min_frame_index_2][i_atom] - reference_cog_2; + } + std::vector tmp_reference_fitting_frame_1; + std::vector tmp_reference_fitting_frame_2; + if (has_user_defined_fitting) { + cvm::atom_pos reference_fitting_cog_1, reference_fitting_cog_2; + for (i_atom = 0; i_atom < reference_fitting_frames[min_frame_index_1].size(); ++i_atom) { + reference_fitting_cog_1 += reference_fitting_frames[min_frame_index_1][i_atom]; + reference_fitting_cog_2 += reference_fitting_frames[min_frame_index_2][i_atom]; + } + reference_fitting_cog_1 /= reference_fitting_frames[min_frame_index_1].size(); + reference_fitting_cog_2 /= reference_fitting_frames[min_frame_index_2].size(); + tmp_reference_fitting_frame_1.resize(reference_fitting_frames[min_frame_index_1].size()); + tmp_reference_fitting_frame_2.resize(reference_fitting_frames[min_frame_index_2].size()); + for (i_atom = 0; i_atom < reference_fitting_frames[min_frame_index_1].size(); ++i_atom) { + tmp_reference_fitting_frame_1[i_atom] = reference_fitting_frames[min_frame_index_1][i_atom] - reference_fitting_cog_1; + tmp_reference_fitting_frame_2[i_atom] = reference_fitting_frames[min_frame_index_2][i_atom] - reference_fitting_cog_2; + } + rot_v4.calc_optimal_rotation(tmp_reference_fitting_frame_1, tmp_reference_fitting_frame_2); + } else { + rot_v4.calc_optimal_rotation(tmp_reference_frame_1, tmp_reference_frame_2); + } + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + v1[i_atom] = reference_frames[min_frame_index_1][i_atom] - (*(comp_atoms[min_frame_index_1]))[i_atom].pos; + v2[i_atom] = (*(comp_atoms[min_frame_index_2]))[i_atom].pos - reference_frames[min_frame_index_2][i_atom]; + // v4 only computes in gzpath + // v4 = s_m - s_(m-1) + v4[i_atom] = rot_v4.q.rotate(tmp_reference_frame_1[i_atom]) - tmp_reference_frame_2[i_atom]; + } + if (min_frame_index_3 < 0 || min_frame_index_3 > M) { + v3 = v4; + } else { + cvm::atom_pos reference_cog_3; + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + reference_cog_3 += reference_frames[min_frame_index_3][i_atom]; + } + reference_cog_3 /= reference_frames[min_frame_index_3].size(); + std::vector tmp_reference_frame_3(reference_frames[min_frame_index_3].size()); + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + tmp_reference_frame_3[i_atom] = reference_frames[min_frame_index_3][i_atom] - reference_cog_3; + } + if (has_user_defined_fitting) { + cvm::atom_pos reference_fitting_cog_3; + for (i_atom = 0; i_atom < reference_fitting_frames[min_frame_index_3].size(); ++i_atom) { + reference_fitting_cog_3 += reference_fitting_frames[min_frame_index_3][i_atom]; + } + reference_fitting_cog_3 /= reference_fitting_frames[min_frame_index_3].size(); + std::vector tmp_reference_fitting_frame_3(reference_fitting_frames[min_frame_index_3].size()); + for (i_atom = 0; i_atom < reference_fitting_frames[min_frame_index_3].size(); ++i_atom) { + tmp_reference_fitting_frame_3[i_atom] = reference_fitting_frames[min_frame_index_3][i_atom] - reference_fitting_cog_3; + } + rot_v3.calc_optimal_rotation(tmp_reference_fitting_frame_1, tmp_reference_fitting_frame_3); + } else { + rot_v3.calc_optimal_rotation(tmp_reference_frame_1, tmp_reference_frame_3); + } + for (i_atom = 0; i_atom < atoms->size(); ++i_atom) { + // v3 = s_(m+1) - s_m + v3[i_atom] = tmp_reference_frame_3[i_atom] - rot_v3.q.rotate(tmp_reference_frame_1[i_atom]); + } + } +} + +void colvar::gzpath::calc_value() { + computeValue(); + x = z; +} + +void colvar::gzpath::calc_gradients() { + computeDerivatives(); + cvm::rvector tmp_atom_grad_v1, tmp_atom_grad_v2; + for (size_t i_atom = 0; i_atom < atoms->size(); ++i_atom) { + tmp_atom_grad_v1 = -1.0 * dzdv1[i_atom]; + tmp_atom_grad_v2 = dzdv2[i_atom]; + (*(comp_atoms[min_frame_index_1]))[i_atom].grad += tmp_atom_grad_v1; + (*(comp_atoms[min_frame_index_2]))[i_atom].grad += tmp_atom_grad_v2; + } +} + +void colvar::gzpath::apply_force(colvarvalue const &force) { + // The force applied to this CV is scalar type + cvm::real const &F = force.real_value; + (*(comp_atoms[min_frame_index_1])).apply_colvar_force(F); + (*(comp_atoms[min_frame_index_2])).apply_colvar_force(F); +} + +colvar::linearCombination::linearCombination(std::string const &conf): cvc(conf) { + GeometricPathCV::init_string_cv_map(string_cv_map); + // Lookup all available sub-cvcs + for (auto it_cv_map = string_cv_map.begin(); it_cv_map != string_cv_map.end(); ++it_cv_map) { + if (key_lookup(conf, it_cv_map->first.c_str())) { + std::vector sub_cvc_confs; + get_key_string_multi_value(conf, it_cv_map->first.c_str(), sub_cvc_confs); + for (auto it_sub_cvc_conf = sub_cvc_confs.begin(); it_sub_cvc_conf != sub_cvc_confs.end(); ++it_sub_cvc_conf) { + cv.push_back((it_cv_map->second)(*(it_sub_cvc_conf))); + } + } + } + // Sort all sub CVs by their names + std::sort(cv.begin(), cv.end(), compareColvarComponent); + for (auto it_sub_cv = cv.begin(); it_sub_cv != cv.end(); ++it_sub_cv) { + for (auto it_atom_group = (*it_sub_cv)->atom_groups.begin(); it_atom_group != (*it_sub_cv)->atom_groups.end(); ++it_atom_group) { + register_atom_group(*it_atom_group); + } + } + x.type(cv[0]->value()); + x.reset(); + use_explicit_gradients = true; + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + if (!cv[i_cv]->is_enabled(f_cvc_explicit_gradient)) { + use_explicit_gradients = false; + } + } + if (!use_explicit_gradients) { + disable(f_cvc_explicit_gradient); + } +} + +cvm::real colvar::linearCombination::getPolynomialFactorOfCVGradient(size_t i_cv) const { + cvm::real factor_polynomial = 1.0; + if (cv[i_cv]->value().type() == colvarvalue::type_scalar) { + factor_polynomial = cv[i_cv]->sup_coeff * cv[i_cv]->sup_np * cvm::pow(cv[i_cv]->value().real_value, cv[i_cv]->sup_np - 1); + } else { + factor_polynomial = cv[i_cv]->sup_coeff; + } + return factor_polynomial; +} + +colvar::linearCombination::~linearCombination() { + for (auto it = cv.begin(); it != cv.end(); ++it) { + delete (*it); + } +} + +void colvar::linearCombination::calc_value() { + x.reset(); + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + cv[i_cv]->calc_value(); + colvarvalue current_cv_value(cv[i_cv]->value()); + // polynomial combination allowed + if (current_cv_value.type() == colvarvalue::type_scalar) { + x += cv[i_cv]->sup_coeff * (cvm::pow(current_cv_value.real_value, cv[i_cv]->sup_np)); + } else { + x += cv[i_cv]->sup_coeff * current_cv_value; + } + } +} + +void colvar::linearCombination::calc_gradients() { + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + cv[i_cv]->calc_gradients(); + if ( cv[i_cv]->is_enabled(f_cvc_explicit_gradient) && + !cv[i_cv]->is_enabled(f_cvc_scalable) && + !cv[i_cv]->is_enabled(f_cvc_scalable_com)) { + cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv); + for (size_t j_elem = 0; j_elem < cv[i_cv]->value().size(); ++j_elem) { + for (size_t k_ag = 0 ; k_ag < cv[i_cv]->atom_groups.size(); ++k_ag) { + for (size_t l_atom = 0; l_atom < (cv[i_cv]->atom_groups)[k_ag]->size(); ++l_atom) { + (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad = factor_polynomial * (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad; + } + } + } + } + } +} + +void colvar::linearCombination::apply_force(colvarvalue const &force) { + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + // If this CV us explicit gradients, then atomic gradients is already calculated + // We can apply the force to atom groups directly + if ( cv[i_cv]->is_enabled(f_cvc_explicit_gradient) && + !cv[i_cv]->is_enabled(f_cvc_scalable) && + !cv[i_cv]->is_enabled(f_cvc_scalable_com) + ) { + for (size_t k_ag = 0 ; k_ag < cv[i_cv]->atom_groups.size(); ++k_ag) { + (cv[i_cv]->atom_groups)[k_ag]->apply_colvar_force(force.real_value); + } + } else { + // Compute factors for polynomial combinations + cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv); + colvarvalue cv_force = force.real_value * factor_polynomial; + cv[i_cv]->apply_force(cv_force); + } + } +} + +colvar::CVBasedPath::CVBasedPath(std::string const &conf): cvc(conf) { + GeometricPathCV::init_string_cv_map(string_cv_map); + // Lookup all available sub-cvcs + for (auto it_cv_map = string_cv_map.begin(); it_cv_map != string_cv_map.end(); ++it_cv_map) { + if (key_lookup(conf, it_cv_map->first.c_str())) { + std::vector sub_cvc_confs; + get_key_string_multi_value(conf, it_cv_map->first.c_str(), sub_cvc_confs); + for (auto it_sub_cvc_conf = sub_cvc_confs.begin(); it_sub_cvc_conf != sub_cvc_confs.end(); ++it_sub_cvc_conf) { + cv.push_back((it_cv_map->second)(*(it_sub_cvc_conf))); + } + } + } + // Sort all sub CVs by their names + std::sort(cv.begin(), cv.end(), compareColvarComponent); + // Register atom groups and determine the colvar type for reference + std::vector tmp_cv; + for (auto it_sub_cv = cv.begin(); it_sub_cv != cv.end(); ++it_sub_cv) { + for (auto it_atom_group = (*it_sub_cv)->atom_groups.begin(); it_atom_group != (*it_sub_cv)->atom_groups.end(); ++it_atom_group) { + register_atom_group(*it_atom_group); + } + colvarvalue tmp_i_cv((*it_sub_cv)->value()); + tmp_i_cv.reset(); + tmp_cv.push_back(tmp_i_cv); + } + // Read path file + // Lookup all reference CV values + std::string path_filename; + get_keyval(conf, "pathFile", path_filename); + cvm::log(std::string("Reading path file: ") + path_filename + std::string("\n")); + std::ifstream ifs_path(path_filename); + if (!ifs_path.is_open()) { + cvm::error("Error: failed to open path file.\n"); + } + std::string line; + const std::string token(" "); + total_reference_frames = 0; + while (std::getline(ifs_path, line)) { + std::vector fields; + split_string(line, token, fields); + size_t num_value_required = 0; + for (size_t i_cv = 0; i_cv < tmp_cv.size(); ++i_cv) { + const size_t value_size = tmp_cv[i_cv].size(); + num_value_required += value_size; + cvm::log(std::string("Reading CV ") + cv[i_cv]->name + std::string(" with ") + cvm::to_str(value_size) + std::string(" value(s)\n")); + if (num_value_required <= fields.size()) { + size_t start_index = num_value_required - value_size; + for (size_t i = start_index; i < num_value_required; ++i) { + tmp_cv[i_cv][i] = std::atof(fields[i].c_str()); + cvm::log(fields[i] + std::string(" ")); + } + cvm::log(std::string("\n")); + } else { + cvm::error("Error: incorrect format of path file.\n"); + } + } + if (!fields.empty()) { + ref_cv.push_back(tmp_cv); + ++total_reference_frames; + } + } + x.type(colvarvalue::type_scalar); + use_explicit_gradients = true; + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + if (!cv[i_cv]->is_enabled(f_cvc_explicit_gradient)) { + use_explicit_gradients = false; + } + } + if (!use_explicit_gradients) { + disable(f_cvc_explicit_gradient); + } +} + +void colvar::CVBasedPath::computeReferenceDistance(std::vector& result) { + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + cv[i_cv]->calc_value(); + } + for (size_t i_frame = 0; i_frame < ref_cv.size(); ++i_frame) { + cvm::real rmsd_i = 0.0; + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + colvarvalue ref_cv_value(ref_cv[i_frame][i_cv]); + colvarvalue current_cv_value(cv[i_cv]->value()); + // polynomial combination allowed + if (current_cv_value.type() == colvarvalue::type_scalar) { + // wrapping is already in dist2 + rmsd_i += cv[i_cv]->dist2(cv[i_cv]->sup_coeff * (cvm::pow(current_cv_value.real_value, cv[i_cv]->sup_np)), ref_cv_value.real_value); + } else { + rmsd_i += cv[i_cv]->dist2(cv[i_cv]->sup_coeff * current_cv_value, ref_cv_value); + } + } + rmsd_i /= cvm::real(cv.size()); + rmsd_i = cvm::sqrt(rmsd_i); + result[i_frame] = rmsd_i; + } +} + +cvm::real colvar::CVBasedPath::getPolynomialFactorOfCVGradient(size_t i_cv) const { + cvm::real factor_polynomial = 1.0; + if (cv[i_cv]->value().type() == colvarvalue::type_scalar) { + factor_polynomial = cv[i_cv]->sup_coeff * cv[i_cv]->sup_np * cvm::pow(cv[i_cv]->value().real_value, cv[i_cv]->sup_np - 1); + } else { + factor_polynomial = cv[i_cv]->sup_coeff; + } + return factor_polynomial; +} + +colvar::CVBasedPath::~CVBasedPath() { + for (auto it = cv.begin(); it != cv.end(); ++it) { + delete (*it); + } +} + +colvar::gspathCV::gspathCV(std::string const &conf): CVBasedPath(conf) { + function_type = "gspathCV"; + cvm::log(std::string("Total number of frames: ") + cvm::to_str(total_reference_frames) + std::string("\n")); + // Initialize variables for future calculation + get_keyval(conf, "useSecondClosestFrame", use_second_closest_frame, true); + if (use_second_closest_frame == true) { + cvm::log(std::string("Geometric path s(σ) will use the second closest frame to compute s_(m-1)\n")); + } else { + cvm::log(std::string("Geometric path s(σ) will use the neighbouring frame to compute s_(m-1)\n")); + } + get_keyval(conf, "useThirdClosestFrame", use_third_closest_frame, false); + if (use_third_closest_frame == true) { + cvm::log(std::string("Geometric path s(σ) will use the third closest frame to compute s_(m+1)\n")); + } else { + cvm::log(std::string("Geometric path s(σ) will use the neighbouring frame to compute s_(m+1)\n")); + } + GeometricPathCV::GeometricPathBase::initialize(cv.size(), ref_cv[0], total_reference_frames, use_second_closest_frame, use_third_closest_frame); + x.type(colvarvalue::type_scalar); + use_explicit_gradients = true; + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + if (!cv[i_cv]->is_enabled(f_cvc_explicit_gradient)) { + use_explicit_gradients = false; + } + } + if (!use_explicit_gradients) { + cvm::log("Geometric path s(σ) will use implicit gradients.\n"); + disable(f_cvc_explicit_gradient); + } +} + +colvar::gspathCV::~gspathCV() {} + +void colvar::gspathCV::updateReferenceDistances() { + computeReferenceDistance(frame_distances); +} + +void colvar::gspathCV::prepareVectors() { + // Compute v1, v2 and v3 + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + // values of sub-cvc are computed in update_distances + // cv[i_cv]->calc_value(); + colvarvalue f1_ref_cv_i_value(ref_cv[min_frame_index_1][i_cv]); + colvarvalue f2_ref_cv_i_value(ref_cv[min_frame_index_2][i_cv]); + colvarvalue current_cv_value(cv[i_cv]->value()); + // polynomial combination allowed + if (current_cv_value.type() == colvarvalue::type_scalar) { + v1[i_cv] = f1_ref_cv_i_value.real_value - cv[i_cv]->sup_coeff * (cvm::pow(current_cv_value.real_value, cv[i_cv]->sup_np)); + v2[i_cv] = cv[i_cv]->sup_coeff * (cvm::pow(current_cv_value.real_value, cv[i_cv]->sup_np)) - f2_ref_cv_i_value.real_value; + } else { + v1[i_cv] = f1_ref_cv_i_value - cv[i_cv]->sup_coeff * current_cv_value; + v2[i_cv] = cv[i_cv]->sup_coeff * current_cv_value - f2_ref_cv_i_value; + } + cv[i_cv]->wrap(v1[i_cv]); + cv[i_cv]->wrap(v2[i_cv]); + } + if (min_frame_index_3 < 0 || min_frame_index_3 > M) { + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + v3[i_cv] = ref_cv[min_frame_index_1][i_cv] - ref_cv[min_frame_index_2][i_cv]; + cv[i_cv]->wrap(v3[i_cv]); + } + } else { + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + v3[i_cv] = ref_cv[min_frame_index_3][i_cv] - ref_cv[min_frame_index_1][i_cv]; + cv[i_cv]->wrap(v3[i_cv]); + } + } +} + +void colvar::gspathCV::calc_value() { + computeValue(); + x = s; +} + +void colvar::gspathCV::calc_gradients() { + computeDerivatives(); + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + // No matter whether the i-th cv uses implicit gradient, compute it first. + cv[i_cv]->calc_gradients(); + // If the gradient is not implicit, then add the gradients to its atom groups + if ( cv[i_cv]->is_enabled(f_cvc_explicit_gradient) && + !cv[i_cv]->is_enabled(f_cvc_scalable) && + !cv[i_cv]->is_enabled(f_cvc_scalable_com)) { + // Temporary variables storing gradients + colvarvalue tmp_cv_grad_v1(cv[i_cv]->value()); + colvarvalue tmp_cv_grad_v2(cv[i_cv]->value()); + // Compute factors for polynomial combinations + cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv); + // Loop over all elements of the corresponding colvar value + for (size_t j_elem = 0; j_elem < cv[i_cv]->value().size(); ++j_elem) { + // ds/dz, z = vector of CVs + tmp_cv_grad_v1[j_elem] = -1.0 * sign * 0.5 * dfdv1[i_cv][j_elem] / M; + tmp_cv_grad_v2[j_elem] = sign * 0.5 * dfdv2[i_cv][j_elem] / M; + // Apply the gradients to the atom groups in i-th cv + // Loop over all atom groups + for (size_t k_ag = 0 ; k_ag < cv[i_cv]->atom_groups.size(); ++k_ag) { + // Loop over all atoms in the k-th atom group + for (size_t l_atom = 0; l_atom < (cv[i_cv]->atom_groups)[k_ag]->size(); ++l_atom) { + // Chain rule + (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad = factor_polynomial * ((*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad * tmp_cv_grad_v1[j_elem] + (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad * tmp_cv_grad_v2[j_elem]); + } + } + } + } + } +} + +void colvar::gspathCV::apply_force(colvarvalue const &force) { + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + // If this CV us explicit gradients, then atomic gradients is already calculated + // We can apply the force to atom groups directly + if ( cv[i_cv]->is_enabled(f_cvc_explicit_gradient) && + !cv[i_cv]->is_enabled(f_cvc_scalable) && + !cv[i_cv]->is_enabled(f_cvc_scalable_com) + ) { + for (size_t k_ag = 0 ; k_ag < cv[i_cv]->atom_groups.size(); ++k_ag) { + (cv[i_cv]->atom_groups)[k_ag]->apply_colvar_force(force.real_value); + } + } else { + // Temporary variables storing gradients + colvarvalue tmp_cv_grad_v1(cv[i_cv]->value()); + colvarvalue tmp_cv_grad_v2(cv[i_cv]->value()); + // Compute factors for polynomial combinations + cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv); + for (size_t j_elem = 0; j_elem < cv[i_cv]->value().size(); ++j_elem) { + // ds/dz, z = vector of CVs + tmp_cv_grad_v1[j_elem] = -1.0 * sign * 0.5 * dfdv1[i_cv][j_elem] / M; + tmp_cv_grad_v2[j_elem] = sign * 0.5 * dfdv2[i_cv][j_elem] / M; + } + colvarvalue cv_force = force.real_value * factor_polynomial * (tmp_cv_grad_v1 + tmp_cv_grad_v2); + cv[i_cv]->apply_force(cv_force); + } + } +} + +colvar::gzpathCV::gzpathCV(std::string const &conf): CVBasedPath(conf) { + function_type = "gzpathCV"; + cvm::log(std::string("Total number of frames: ") + cvm::to_str(total_reference_frames) + std::string("\n")); + // Initialize variables for future calculation + M = cvm::real(total_reference_frames - 1); + m = 1.0; + get_keyval(conf, "useSecondClosestFrame", use_second_closest_frame, true); + if (use_second_closest_frame == true) { + cvm::log(std::string("Geometric path z(σ) will use the second closest frame to compute s_(m-1)\n")); + } else { + cvm::log(std::string("Geometric path z(σ) will use the neighbouring frame to compute s_(m-1)\n")); + } + get_keyval(conf, "useThirdClosestFrame", use_third_closest_frame, false); + if (use_third_closest_frame == true) { + cvm::log(std::string("Geometric path z(σ) will use the third closest frame to compute s_(m+1)\n")); + } else { + cvm::log(std::string("Geometric path z(σ) will use the neighbouring frame to compute s_(m+1)\n")); + } + bool b_use_z_square = false; + get_keyval(conf, "useZsquare", b_use_z_square, false); + if (b_use_z_square == true) { + cvm::log(std::string("Geometric path z(σ) will use the square of distance from current frame to path compute z\n")); + } + GeometricPathCV::GeometricPathBase::initialize(cv.size(), ref_cv[0], total_reference_frames, use_second_closest_frame, use_third_closest_frame, b_use_z_square); + x.type(colvarvalue::type_scalar); + use_explicit_gradients = true; + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + if (!cv[i_cv]->is_enabled(f_cvc_explicit_gradient)) { + use_explicit_gradients = false; + } + } + if (!use_explicit_gradients) { + cvm::log("Geometric path z(σ) will use implicit gradients.\n"); + disable(f_cvc_explicit_gradient); + } +} + +colvar::gzpathCV::~gzpathCV() { +} + +void colvar::gzpathCV::updateReferenceDistances() { + computeReferenceDistance(frame_distances); +} + +void colvar::gzpathCV::prepareVectors() { + // Compute v1, v2 and v3 + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + // values of sub-cvc are computed in update_distances + // cv[i_cv]->calc_value(); + colvarvalue f1_ref_cv_i_value(ref_cv[min_frame_index_1][i_cv]); + colvarvalue f2_ref_cv_i_value(ref_cv[min_frame_index_2][i_cv]); + colvarvalue current_cv_value(cv[i_cv]->value()); + // polynomial combination allowed + if (current_cv_value.type() == colvarvalue::type_scalar) { + v1[i_cv] = f1_ref_cv_i_value.real_value - cv[i_cv]->sup_coeff * (cvm::pow(current_cv_value.real_value, cv[i_cv]->sup_np)); + v2[i_cv] = cv[i_cv]->sup_coeff * (cvm::pow(current_cv_value.real_value, cv[i_cv]->sup_np)) - f2_ref_cv_i_value.real_value; + } else { + v1[i_cv] = f1_ref_cv_i_value - cv[i_cv]->sup_coeff * current_cv_value; + v2[i_cv] = cv[i_cv]->sup_coeff * current_cv_value - f2_ref_cv_i_value; + } + v4[i_cv] = f1_ref_cv_i_value - f2_ref_cv_i_value; + cv[i_cv]->wrap(v1[i_cv]); + cv[i_cv]->wrap(v2[i_cv]); + cv[i_cv]->wrap(v4[i_cv]); + } + if (min_frame_index_3 < 0 || min_frame_index_3 > M) { + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + v3[i_cv] = ref_cv[min_frame_index_1][i_cv] - ref_cv[min_frame_index_2][i_cv]; + cv[i_cv]->wrap(v3[i_cv]); + } + } else { + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + v3[i_cv] = ref_cv[min_frame_index_3][i_cv] - ref_cv[min_frame_index_1][i_cv]; + cv[i_cv]->wrap(v3[i_cv]); + } + } +} + +void colvar::gzpathCV::calc_value() { + computeValue(); + x = z; +} + +void colvar::gzpathCV::calc_gradients() { + computeDerivatives(); + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + // No matter whether the i-th cv uses implicit gradient, compute it first. + cv[i_cv]->calc_gradients(); + // If the gradient is not implicit, then add the gradients to its atom groups + if ( cv[i_cv]->is_enabled(f_cvc_explicit_gradient) && + !cv[i_cv]->is_enabled(f_cvc_scalable) && + !cv[i_cv]->is_enabled(f_cvc_scalable_com)) { + // Temporary variables storing gradients + colvarvalue tmp_cv_grad_v1 = -1.0 * dzdv1[i_cv]; + colvarvalue tmp_cv_grad_v2 = 1.0 * dzdv2[i_cv]; + // Compute factors for polynomial combinations + cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv); + for (size_t j_elem = 0; j_elem < cv[i_cv]->value().size(); ++j_elem) { + // Apply the gradients to the atom groups in i-th cv + // Loop over all atom groups + for (size_t k_ag = 0 ; k_ag < cv[i_cv]->atom_groups.size(); ++k_ag) { + // Loop over all atoms in the k-th atom group + for (size_t l_atom = 0; l_atom < (cv[i_cv]->atom_groups)[k_ag]->size(); ++l_atom) { + // Chain rule + (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad = factor_polynomial * ((*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad * tmp_cv_grad_v1[j_elem] + (*(cv[i_cv]->atom_groups)[k_ag])[l_atom].grad * tmp_cv_grad_v2[j_elem]); + } + } + } + } + } +} + +void colvar::gzpathCV::apply_force(colvarvalue const &force) { + for (size_t i_cv = 0; i_cv < cv.size(); ++i_cv) { + // If this CV us explicit gradients, then atomic gradients is already calculated + // We can apply the force to atom groups directly + if ( cv[i_cv]->is_enabled(f_cvc_explicit_gradient) && + !cv[i_cv]->is_enabled(f_cvc_scalable) && + !cv[i_cv]->is_enabled(f_cvc_scalable_com)) { + for (size_t k_ag = 0 ; k_ag < cv[i_cv]->atom_groups.size(); ++k_ag) { + (cv[i_cv]->atom_groups)[k_ag]->apply_colvar_force(force.real_value); + } + } + else { + colvarvalue tmp_cv_grad_v1 = -1.0 * dzdv1[i_cv]; + colvarvalue tmp_cv_grad_v2 = 1.0 * dzdv2[i_cv]; + // Temporary variables storing gradients + // Compute factors for polynomial combinations + cvm::real factor_polynomial = getPolynomialFactorOfCVGradient(i_cv); + colvarvalue cv_force = force.real_value * factor_polynomial * (tmp_cv_grad_v1 + tmp_cv_grad_v2); + cv[i_cv]->apply_force(cv_force); + } + } +} + +void GeometricPathCV::init_string_cv_map(std::map>& string_cv_map) { + string_cv_map["distance"] = [](const std::string& conf){return new colvar::distance(conf);}; + string_cv_map["dihedral"] = [](const std::string& conf){return new colvar::dihedral(conf);}; + string_cv_map["angle"] = [](const std::string& conf){return new colvar::angle(conf);}; + string_cv_map["rmsd"] = [](const std::string& conf){return new colvar::rmsd(conf);}; + string_cv_map["gyration"] = [](const std::string& conf){return new colvar::gyration(conf);}; + string_cv_map["inertia"] = [](const std::string& conf){return new colvar::inertia(conf);}; + string_cv_map["inertiaZ"] = [](const std::string& conf){return new colvar::inertia_z(conf);}; + string_cv_map["tilt"] = [](const std::string& conf){return new colvar::tilt(conf);}; + string_cv_map["distanceZ"] = [](const std::string& conf){return new colvar::distance_z(conf);}; + string_cv_map["distanceXY"] = [](const std::string& conf){return new colvar::distance_xy(conf);}; + string_cv_map["polarTheta"] = [](const std::string& conf){return new colvar::polar_theta(conf);}; + string_cv_map["polarPhi"] = [](const std::string& conf){return new colvar::polar_phi(conf);}; + string_cv_map["distanceVec"] = [](const std::string& conf){return new colvar::distance_vec(conf);}; + string_cv_map["orientationAngle"] = [](const std::string& conf){return new colvar::orientation_angle(conf);}; + string_cv_map["distancePairs"] = [](const std::string& conf){return new colvar::distance_pairs(conf);}; + string_cv_map["dipoleMagnitude"] = [](const std::string& conf){return new colvar::dipole_magnitude(conf);}; + string_cv_map["coordNum"] = [](const std::string& conf){return new colvar::coordnum(conf);}; + string_cv_map["selfCoordNum"] = [](const std::string& conf){return new colvar::selfcoordnum(conf);}; + string_cv_map["dipoleAngle"] = [](const std::string& conf){return new colvar::dipole_angle(conf);}; + string_cv_map["orientation"] = [](const std::string& conf){return new colvar::orientation(conf);}; + string_cv_map["orientationProj"] = [](const std::string& conf){return new colvar::orientation_proj(conf);}; + string_cv_map["eigenvector"] = [](const std::string& conf){return new colvar::eigenvector(conf);}; + string_cv_map["cartesian"] = [](const std::string& conf){return new colvar::cartesian(conf);}; + string_cv_map["alpha"] = [](const std::string& conf){return new colvar::alpha_angles(conf);}; + string_cv_map["dihedralPC"] = [](const std::string& conf){return new colvar::dihedPC(conf);}; + string_cv_map["linearCombination"] = [](const std::string& conf){return new colvar::linearCombination(conf);}; +} + +#endif diff --git a/lib/colvars/colvarcomp_protein.cpp b/lib/colvars/colvarcomp_protein.cpp index b9f9c60cdb..aa61cdf1dc 100644 --- a/lib/colvars/colvarcomp_protein.cpp +++ b/lib/colvars/colvarcomp_protein.cpp @@ -7,6 +7,8 @@ // If you wish to distribute your changes, please submit them to the // Colvars repository at GitHub. +#include + #include "colvarmodule.h" #include "colvarvalue.h" #include "colvarparse.h" diff --git a/lib/colvars/colvargrid.cpp b/lib/colvars/colvargrid.cpp index dc1a709edb..bc5ac3c57c 100644 --- a/lib/colvars/colvargrid.cpp +++ b/lib/colvars/colvargrid.cpp @@ -109,7 +109,9 @@ cvm::real colvar_grid_scalar::entropy() const { cvm::real sum = 0.0; for (size_t i = 0; i < nt; i++) { - sum += -1.0 * data[i] * cvm::logn(data[i]); + if (data[i] >0) { + sum += -1.0 * data[i] * cvm::logn(data[i]); + } } cvm::real bin_volume = 1.0; for (size_t id = 0; id < widths.size(); id++) { diff --git a/lib/colvars/colvargrid.h b/lib/colvars/colvargrid.h index 2ba0566e49..7792b7d0df 100644 --- a/lib/colvars/colvargrid.h +++ b/lib/colvars/colvargrid.h @@ -557,11 +557,11 @@ public: data[i] *= a; } - /// \brief Assign all zero elements a scalar constant (fast loop) - inline void remove_zeros(cvm::real const &a) + /// \brief Assign values that are smaller than scalar constant the latter value (fast loop) + inline void remove_small_values(cvm::real const &a) { for (size_t i = 0; i < nt; i++) - if(data[i]==0) data[i] = a; + if(data[i] #include #include @@ -58,6 +57,28 @@ bool colvarparse::get_key_string_value(std::string const &conf, return b_found_any; } +bool colvarparse::get_key_string_multi_value(std::string const &conf, + char const *key, std::vector& data) +{ + bool b_found = false, b_found_any = false; + size_t save_pos = 0, found_count = 0; + + data.clear(); + + do { + std::string data_this = ""; + b_found = key_lookup(conf, key, &data_this, &save_pos); + if (b_found) { + if (!b_found_any) + b_found_any = true; + found_count++; + data.push_back(data_this); + } + } while (b_found); + + return b_found_any; +} + template void colvarparse::mark_key_set_user(std::string const &key_str, @@ -843,3 +864,18 @@ int colvarparse::check_braces(std::string const &conf, } return (brace_count != 0) ? INPUT_ERROR : COLVARS_OK; } + +void colvarparse::split_string(const std::string& data, const std::string& delim, std::vector& dest) { + size_t index = 0, new_index = 0; + std::string tmpstr; + while (index != data.length()) { + new_index = data.find(delim, index); + if (new_index != std::string::npos) tmpstr = data.substr(index, new_index - index); + else tmpstr = data.substr(index, data.length()); + if (!tmpstr.empty()) { + dest.push_back(tmpstr); + } + if (new_index == std::string::npos) break; + index = new_index + 1; + } +} diff --git a/lib/colvars/colvarparse.h b/lib/colvars/colvarparse.h index 8501ee8c14..f4ead26601 100644 --- a/lib/colvars/colvarparse.h +++ b/lib/colvars/colvarparse.h @@ -212,6 +212,10 @@ protected: bool get_key_string_value(std::string const &conf, char const *key, std::string &data); + /// Get multiple strings from repeated instances of a same keyword + bool get_key_string_multi_value(std::string const &conf, + char const *key, std::vector& data); + /// Template for single-value keyword parsers template bool _get_keyval_scalar_(std::string const &conf, @@ -322,6 +326,12 @@ public: /// from this position static int check_braces(std::string const &conf, size_t const start_pos); + /// \brief Split a string with a specified delimiter into a vector + /// \param data The string to be splitted + /// \param delim A delimiter + /// \param dest A destination vector to store the splitted results + static void split_string(const std::string& data, const std::string& delim, std::vector& dest); + protected: /// \brief List of legal keywords for this object: this is updated diff --git a/lib/colvars/colvarproxy.cpp b/lib/colvars/colvarproxy.cpp index 5f8e82d30a..f077984556 100644 --- a/lib/colvars/colvarproxy.cpp +++ b/lib/colvars/colvarproxy.cpp @@ -7,8 +7,14 @@ // If you wish to distribute your changes, please submit them to the // Colvars repository at GitHub. +#if !defined(WIN32) || defined(__CYGWIN__) +#include +#endif +#include + #include #include +#include #if defined(_OPENMP) #include @@ -704,6 +710,27 @@ std::ostream * colvarproxy_io::output_stream(std::string const &output_name, if (cvm::debug()) { cvm::log("Using colvarproxy::output_stream()\n"); } + + std::ostream *os = get_output_stream(output_name); + if (os != NULL) return os; + + if (!(mode & (std::ios_base::app | std::ios_base::ate))) { + backup_file(output_name); + } + std::ofstream *osf = new std::ofstream(output_name.c_str(), mode); + if (!osf->is_open()) { + cvm::error("Error: cannot write to file/channel \""+output_name+"\".\n", + FILE_ERROR); + return NULL; + } + output_stream_names.push_back(output_name); + output_files.push_back(osf); + return osf; +} + + +std::ostream *colvarproxy_io::get_output_stream(std::string const &output_name) +{ std::list::iterator osi = output_files.begin(); std::list::iterator osni = output_stream_names.begin(); for ( ; osi != output_files.end(); osi++, osni++) { @@ -711,21 +738,11 @@ std::ostream * colvarproxy_io::output_stream(std::string const &output_name, return *osi; } } - if (!(mode & (std::ios_base::app | std::ios_base::ate))) { - backup_file(output_name); - } - std::ofstream *os = new std::ofstream(output_name.c_str(), mode); - if (!os->is_open()) { - cvm::error("Error: cannot write to file/channel \""+output_name+"\".\n", - FILE_ERROR); - return NULL; - } - output_stream_names.push_back(output_name); - output_files.push_back(os); - return os; + return NULL; } + int colvarproxy_io::flush_output_stream(std::ostream *os) { std::list::iterator osi = output_files.begin(); @@ -761,10 +778,45 @@ int colvarproxy_io::close_output_stream(std::string const &output_name) int colvarproxy_io::backup_file(char const *filename) { + // TODO implement this using rename_file() return COLVARS_NOT_IMPLEMENTED; } +int colvarproxy_io::remove_file(char const *filename) +{ + if (std::remove(filename)) { + if (errno != ENOENT) { + return cvm::error("Error: in removing file \""+std::string(filename)+ + "\".\n.", + FILE_ERROR); + } + } + return COLVARS_OK; +} + + +int colvarproxy_io::rename_file(char const *filename, char const *newfilename) +{ + int error_code = COLVARS_OK; +#if defined(WIN32) && !defined(__CYGWIN__) + // On straight Windows, must remove the destination before renaming it + error_code |= remove_file(newfilename); +#endif + int rename_exit_code = 0; + while ((rename_exit_code = std::rename(filename, newfilename)) != 0) { + if (errno == EINTR) continue; + // Call log() instead of error to allow the next try + cvm::log("Error: in renaming file \""+std::string(filename)+"\" to \""+ + std::string(newfilename)+"\".\n."); + error_code |= FILE_ERROR; + if (errno == EXDEV) continue; + break; + } + return rename_exit_code ? error_code : COLVARS_OK; +} + + colvarproxy::colvarproxy() { @@ -826,4 +878,3 @@ int colvarproxy::get_version_from_string(char const *version_string) is >> newint; return newint; } - diff --git a/lib/colvars/colvarproxy.h b/lib/colvars/colvarproxy.h index 3bbdfe522e..21944106f1 100644 --- a/lib/colvars/colvarproxy.h +++ b/lib/colvars/colvarproxy.h @@ -571,7 +571,10 @@ public: /// if this is not open already, then open it virtual std::ostream *output_stream(std::string const &output_name, std::ios_base::openmode mode = - std::ios_base::out); + std::ios_base::out); + + /// Returns a reference to output_name if it exists, NULL otherwise + virtual std::ostream *get_output_stream(std::string const &output_name); /// \brief Flushes the given output channel virtual int flush_output_stream(std::ostream *os); @@ -588,6 +591,25 @@ public: return backup_file(filename.c_str()); } + /// Remove the given file + int remove_file(char const *filename); + + /// Remove the given file + inline int remove_file(std::string const &filename) + { + return remove_file(filename.c_str()); + } + + /// Rename the given file + int rename_file(char const *filename, char const *newfilename); + + /// Rename the given file + inline int rename_file(std::string const &filename, + std::string const &newfilename) + { + return rename_file(filename.c_str(), newfilename.c_str()); + } + /// \brief Prefix of the input state file inline std::string & input_prefix() { diff --git a/lib/colvars/colvars_version.h b/lib/colvars/colvars_version.h index 2521fdf872..77b3bd7e38 100644 --- a/lib/colvars/colvars_version.h +++ b/lib/colvars/colvars_version.h @@ -1,5 +1,5 @@ #ifndef COLVARS_VERSION -#define COLVARS_VERSION "2019-04-26" +#define COLVARS_VERSION "2019-08-05" // This file is part of the Collective Variables module (Colvars). // The original version of Colvars and its updates are located at: // https://github.com/colvars/colvars diff --git a/lib/gpu/lal_answer.cpp b/lib/gpu/lal_answer.cpp index bd8c7ef843..aa6d33d334 100644 --- a/lib/gpu/lal_answer.cpp +++ b/lib/gpu/lal_answer.cpp @@ -15,7 +15,7 @@ #include "lal_answer.h" -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define AnswerT Answer template @@ -311,4 +311,4 @@ void AnswerT::cq(const int cq_index) { } template class Answer; - +} diff --git a/lib/gpu/lal_atom.cpp b/lib/gpu/lal_atom.cpp index 222ba0525e..bc25c00d93 100644 --- a/lib/gpu/lal_atom.cpp +++ b/lib/gpu/lal_atom.cpp @@ -15,7 +15,7 @@ #include "lal_atom.h" -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define AtomT Atom template @@ -349,4 +349,4 @@ void AtomT::compile_kernels(UCL_Device &dev) { #endif template class Atom; - +} diff --git a/lib/gpu/lal_base_atomic.cpp b/lib/gpu/lal_base_atomic.cpp index e59dae1a6f..4aadd3754c 100644 --- a/lib/gpu/lal_base_atomic.cpp +++ b/lib/gpu/lal_base_atomic.cpp @@ -14,7 +14,8 @@ ***************************************************************************/ #include "lal_base_atomic.h" -using namespace LAMMPS_AL; + +namespace LAMMPS_AL { #define BaseAtomicT BaseAtomic extern Device global_device; @@ -64,9 +65,12 @@ int BaseAtomicT::init_atomic(const int nlocal, const int nall, } else _nbor_data=&(nbor->dev_nbor); - int success=device->init(*ans,false,false,nlocal,host_nlocal,nall,nbor, - maxspecial,_gpu_host,max_nbors,cell_size,false, - _threads_per_atom); + int success=device->init(*ans,false,false,nlocal,nall,maxspecial); + if (success!=0) + return success; + + success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host, + max_nbors,cell_size,false,_threads_per_atom); if (success!=0) return success; @@ -282,4 +286,4 @@ void BaseAtomicT::compile_kernels(UCL_Device &dev, const void *pair_str, } template class BaseAtomic; - +} diff --git a/lib/gpu/lal_base_charge.cpp b/lib/gpu/lal_base_charge.cpp index c6341f7d57..760e759201 100644 --- a/lib/gpu/lal_base_charge.cpp +++ b/lib/gpu/lal_base_charge.cpp @@ -15,7 +15,7 @@ ***************************************************************************/ #include "lal_base_charge.h" -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BaseChargeT BaseCharge extern Device global_device; @@ -65,9 +65,12 @@ int BaseChargeT::init_atomic(const int nlocal, const int nall, } else _nbor_data=&(nbor->dev_nbor); - int success=device->init(*ans,true,false,nlocal,host_nlocal,nall,nbor, - maxspecial,_gpu_host,max_nbors,cell_size,false, - _threads_per_atom); + int success=device->init(*ans,true,false,nlocal,nall,maxspecial); + if (success!=0) + return success; + + success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host, + max_nbors,cell_size,false,_threads_per_atom); if (success!=0) return success; @@ -299,4 +302,4 @@ void BaseChargeT::compile_kernels(UCL_Device &dev, const void *pair_str, } template class BaseCharge; - +} diff --git a/lib/gpu/lal_base_dipole.cpp b/lib/gpu/lal_base_dipole.cpp index 478f0092c7..56dcaf8e12 100644 --- a/lib/gpu/lal_base_dipole.cpp +++ b/lib/gpu/lal_base_dipole.cpp @@ -15,7 +15,7 @@ ***************************************************************************/ #include "lal_base_dipole.h" -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BaseDipoleT BaseDipole extern Device global_device; @@ -66,9 +66,12 @@ int BaseDipoleT::init_atomic(const int nlocal, const int nall, } else _nbor_data=&(nbor->dev_nbor); - int success=device->init(*ans,true,true,nlocal,host_nlocal,nall,nbor, - maxspecial,_gpu_host,max_nbors,cell_size,false, - _threads_per_atom); + int success=device->init(*ans,true,true,nlocal,nall,maxspecial); + if (success!=0) + return success; + + success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host, + max_nbors,cell_size,false,_threads_per_atom); if (success!=0) return success; @@ -308,4 +311,4 @@ void BaseDipoleT::compile_kernels(UCL_Device &dev, const void *pair_str, } template class BaseDipole; - +} diff --git a/lib/gpu/lal_base_dpd.cpp b/lib/gpu/lal_base_dpd.cpp index 941f463b14..66c8cf09e9 100644 --- a/lib/gpu/lal_base_dpd.cpp +++ b/lib/gpu/lal_base_dpd.cpp @@ -15,7 +15,7 @@ ***************************************************************************/ #include "lal_base_dpd.h" -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BaseDPDT BaseDPD extern Device global_device; @@ -65,9 +65,13 @@ int BaseDPDT::init_atomic(const int nlocal, const int nall, } else _nbor_data=&(nbor->dev_nbor); - int success=device->init(*ans,false,false,nlocal,host_nlocal,nall,nbor, - maxspecial,_gpu_host,max_nbors,cell_size,false, - _threads_per_atom,true); + int success=device->init(*ans,false,false,nlocal,nall,maxspecial,true); + if (success!=0) + return success; + + success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host, + max_nbors,cell_size,false,_threads_per_atom); + if (success!=0) return success; @@ -304,4 +308,4 @@ void BaseDPDT::compile_kernels(UCL_Device &dev, const void *pair_str, } template class BaseDPD; - +} diff --git a/lib/gpu/lal_base_ellipsoid.cpp b/lib/gpu/lal_base_ellipsoid.cpp index 8918a3140c..b8d0b7a666 100644 --- a/lib/gpu/lal_base_ellipsoid.cpp +++ b/lib/gpu/lal_base_ellipsoid.cpp @@ -15,7 +15,7 @@ #include "lal_base_ellipsoid.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #if defined(USE_OPENCL) #include "ellipsoid_nbor_cl.h" @@ -71,12 +71,15 @@ int BaseEllipsoidT::init_base(const int nlocal, const int nall, _threads_per_atom=device->threads_per_atom(); - int success=device->init(*ans,false,true,nlocal,host_nlocal,nall,nbor, - maxspecial,_gpu_host,max_nbors,cell_size,true, - 1); + int success=device->init(*ans,false,true,nlocal,nall,maxspecial); if (success!=0) return success; + success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host, + max_nbors,cell_size,true,1); + if (success!=0) + return success; + ucl_device=device->gpu; atom=&device->atom; @@ -485,4 +488,4 @@ void BaseEllipsoidT::compile_kernels(UCL_Device &dev, } template class BaseEllipsoid; - +} diff --git a/lib/gpu/lal_base_three.cpp b/lib/gpu/lal_base_three.cpp index aa77a48c66..dc5678dd24 100644 --- a/lib/gpu/lal_base_three.cpp +++ b/lib/gpu/lal_base_three.cpp @@ -14,7 +14,7 @@ ***************************************************************************/ #include "lal_base_three.h" -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BaseThreeT BaseThree extern Device global_device; @@ -78,9 +78,12 @@ int BaseThreeT::init_three(const int nlocal, const int nall, if (_threads_per_atom*_threads_per_atom>device->warp_size()) return -10; - int success=device->init(*ans,false,false,nlocal,host_nlocal,nall,nbor, - maxspecial,_gpu_host,max_nbors,cell_size,false, - _threads_per_atom); + int success=device->init(*ans,false,false,nlocal,nall,maxspecial); + if (success!=0) + return success; + + success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host, + max_nbors,cell_size,false,_threads_per_atom); if (success!=0) return success; @@ -394,4 +397,4 @@ void BaseThreeT::compile_kernels(UCL_Device &dev, const void *pair_str, } template class BaseThree; - +} diff --git a/lib/gpu/lal_beck.cpp b/lib/gpu/lal_beck.cpp index 165a02b71a..be1722c32c 100644 --- a/lib/gpu/lal_beck.cpp +++ b/lib/gpu/lal_beck.cpp @@ -23,7 +23,7 @@ const char *beck=0; #include "lal_beck.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BeckT Beck extern Device device; @@ -150,3 +150,4 @@ void BeckT::loop(const bool _eflag, const bool _vflag) { } template class Beck; +} diff --git a/lib/gpu/lal_born.cpp b/lib/gpu/lal_born.cpp index 7c1ed944d3..4a6b789687 100644 --- a/lib/gpu/lal_born.cpp +++ b/lib/gpu/lal_born.cpp @@ -23,7 +23,7 @@ const char *born=0; #include "lal_born.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BornT Born extern Device device; @@ -179,3 +179,4 @@ void BornT::loop(const bool _eflag, const bool _vflag) { } template class Born; +} diff --git a/lib/gpu/lal_born_coul_long.cpp b/lib/gpu/lal_born_coul_long.cpp index 116d44d58f..1b147395f6 100644 --- a/lib/gpu/lal_born_coul_long.cpp +++ b/lib/gpu/lal_born_coul_long.cpp @@ -23,7 +23,7 @@ const char *born_coul_long=0; #include "lal_born_coul_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BornCoulLongT BornCoulLong extern Device device; @@ -173,3 +173,4 @@ void BornCoulLongT::loop(const bool _eflag, const bool _vflag) { } template class BornCoulLong; +} diff --git a/lib/gpu/lal_born_coul_long_cs.cpp b/lib/gpu/lal_born_coul_long_cs.cpp index e7fb946f14..24de1e3a06 100644 --- a/lib/gpu/lal_born_coul_long_cs.cpp +++ b/lib/gpu/lal_born_coul_long_cs.cpp @@ -23,7 +23,7 @@ const char *born_coul_long_cs=0; #include "lal_born_coul_long_cs.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BornCoulLongCST BornCoulLongCS extern Device device; @@ -93,3 +93,4 @@ int BornCoulLongCST::init(const int ntypes, double **host_cutsq, double **host_r } template class BornCoulLongCS; +} diff --git a/lib/gpu/lal_born_coul_wolf.cpp b/lib/gpu/lal_born_coul_wolf.cpp index c44b841463..1624dd9d50 100644 --- a/lib/gpu/lal_born_coul_wolf.cpp +++ b/lib/gpu/lal_born_coul_wolf.cpp @@ -23,7 +23,7 @@ const char *born_coul_wolf=0; #include "lal_born_coul_wolf.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BornCoulWolfT BornCoulWolf extern Device device; @@ -174,3 +174,4 @@ void BornCoulWolfT::loop(const bool _eflag, const bool _vflag) { } template class BornCoulWolf; +} diff --git a/lib/gpu/lal_born_coul_wolf_cs.cpp b/lib/gpu/lal_born_coul_wolf_cs.cpp index bdb1c31e55..8deceeb1f4 100644 --- a/lib/gpu/lal_born_coul_wolf_cs.cpp +++ b/lib/gpu/lal_born_coul_wolf_cs.cpp @@ -23,7 +23,7 @@ const char *born_coul_wolf_cs=0; #include "lal_born_coul_wolf_cs.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BornCoulWolfCST BornCoulWolfCS extern Device device; @@ -95,3 +95,4 @@ int BornCoulWolfCST::init(const int ntypes, double **host_cutsq, double **host_r } template class BornCoulWolfCS; +} diff --git a/lib/gpu/lal_buck.cpp b/lib/gpu/lal_buck.cpp index 0da4068d51..5a335a1e51 100644 --- a/lib/gpu/lal_buck.cpp +++ b/lib/gpu/lal_buck.cpp @@ -23,7 +23,7 @@ const char *buck=0; #include "lal_buck.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BuckT Buck extern Device device; @@ -168,3 +168,4 @@ void BuckT::loop(const bool _eflag, const bool _vflag) { } template class Buck; +} diff --git a/lib/gpu/lal_buck_coul.cpp b/lib/gpu/lal_buck_coul.cpp index e4f829fc5c..25607eae17 100644 --- a/lib/gpu/lal_buck_coul.cpp +++ b/lib/gpu/lal_buck_coul.cpp @@ -23,7 +23,7 @@ const char *buck_coul=0; #include "lal_buck_coul.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BuckCoulT BuckCoul extern Device device; @@ -161,3 +161,4 @@ void BuckCoulT::loop(const bool _eflag, const bool _vflag) { } template class BuckCoul; +} diff --git a/lib/gpu/lal_buck_coul_long.cpp b/lib/gpu/lal_buck_coul_long.cpp index 81faada116..1c0288c2d8 100644 --- a/lib/gpu/lal_buck_coul_long.cpp +++ b/lib/gpu/lal_buck_coul_long.cpp @@ -23,7 +23,7 @@ const char *buck_coul_long=0; #include "lal_buck_coul_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define BuckCoulLongT BuckCoulLong extern Device device; @@ -166,3 +166,4 @@ void BuckCoulLongT::loop(const bool _eflag, const bool _vflag) { } template class BuckCoulLong; +} diff --git a/lib/gpu/lal_charmm_long.cpp b/lib/gpu/lal_charmm_long.cpp index 9cd032b3c6..a78996a7d5 100644 --- a/lib/gpu/lal_charmm_long.cpp +++ b/lib/gpu/lal_charmm_long.cpp @@ -23,7 +23,7 @@ const char *charmm_long=0; #include "lal_charmm_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CHARMMLongT CHARMMLong extern Device device; @@ -174,3 +174,4 @@ void CHARMMLongT::loop(const bool _eflag, const bool _vflag) { } template class CHARMMLong; +} diff --git a/lib/gpu/lal_colloid.cpp b/lib/gpu/lal_colloid.cpp index fb2b643e5e..c441d50968 100644 --- a/lib/gpu/lal_colloid.cpp +++ b/lib/gpu/lal_colloid.cpp @@ -23,7 +23,7 @@ const char *colloid=0; #include "lal_colloid.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define ColloidT Colloid extern Device device; @@ -179,3 +179,4 @@ void ColloidT::loop(const bool _eflag, const bool _vflag) { } template class Colloid; +} diff --git a/lib/gpu/lal_coul.cpp b/lib/gpu/lal_coul.cpp index a06a29e610..3e29215c91 100644 --- a/lib/gpu/lal_coul.cpp +++ b/lib/gpu/lal_coul.cpp @@ -23,7 +23,7 @@ const char *coul=0; #include "lal_coul.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CoulT Coul extern Device device; @@ -164,3 +164,4 @@ void CoulT::loop(const bool _eflag, const bool _vflag) { } template class Coul; +} diff --git a/lib/gpu/lal_coul_debye.cpp b/lib/gpu/lal_coul_debye.cpp index 9098aeacb1..08ceb99300 100644 --- a/lib/gpu/lal_coul_debye.cpp +++ b/lib/gpu/lal_coul_debye.cpp @@ -23,7 +23,7 @@ const char *coul_debye=0; #include "lal_coul_debye.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CoulDebyeT CoulDebye extern Device device; @@ -165,3 +165,4 @@ void CoulDebyeT::loop(const bool _eflag, const bool _vflag) { } template class CoulDebye; +} diff --git a/lib/gpu/lal_coul_dsf.cpp b/lib/gpu/lal_coul_dsf.cpp index 32c4342fbe..fe1fbfede7 100644 --- a/lib/gpu/lal_coul_dsf.cpp +++ b/lib/gpu/lal_coul_dsf.cpp @@ -23,7 +23,7 @@ const char *coul_dsf=0; #include "lal_coul_dsf.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CoulDSFT CoulDSF extern Device device; @@ -151,3 +151,4 @@ void CoulDSFT::loop(const bool _eflag, const bool _vflag) { } template class CoulDSF; +} diff --git a/lib/gpu/lal_coul_long.cpp b/lib/gpu/lal_coul_long.cpp index b4c6a44d2f..02097a2c61 100644 --- a/lib/gpu/lal_coul_long.cpp +++ b/lib/gpu/lal_coul_long.cpp @@ -23,7 +23,7 @@ const char *coul_long=0; #include "lal_coul_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CoulLongT CoulLong extern Device pair_gpu_device; @@ -156,3 +156,4 @@ void CoulLongT::loop(const bool _eflag, const bool _vflag) { } template class CoulLong; +} diff --git a/lib/gpu/lal_coul_long_cs.cpp b/lib/gpu/lal_coul_long_cs.cpp index 7afa0ae5d2..32b5691610 100644 --- a/lib/gpu/lal_coul_long_cs.cpp +++ b/lib/gpu/lal_coul_long_cs.cpp @@ -23,7 +23,7 @@ const char *coul_long_cs=0; #include "lal_coul_long_cs.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CoulLongCST CoulLongCS extern Device pair_gpu_device; @@ -76,3 +76,4 @@ int CoulLongCST::init(const int ntypes, double **host_scale, } template class CoulLongCS; +} diff --git a/lib/gpu/lal_device.cpp b/lib/gpu/lal_device.cpp index 9397f3c6c5..5bd306ea5b 100644 --- a/lib/gpu/lal_device.cpp +++ b/lib/gpu/lal_device.cpp @@ -17,6 +17,7 @@ #include "lal_precision.h" #include #include +#include #ifdef _OPENMP #include #endif @@ -29,7 +30,7 @@ const char *device=0; #include "device_cubin.h" #endif -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define DeviceT Device template @@ -246,11 +247,8 @@ int DeviceT::set_ocl_params(char *ocl_vendor) { template int DeviceT::init(Answer &ans, const bool charge, const bool rot, const int nlocal, - const int host_nlocal, const int nall, - Neighbor *nbor, const int maxspecial, - const int gpu_host, const int max_nbors, - const double cell_size, const bool pre_cut, - const int threads_per_atom, const bool vel) { + const int nall, const int maxspecial, + const bool vel) { if (!_device_init) return -1; if (sizeof(acctyp)==sizeof(double) && gpu->double_precision()==false) @@ -301,16 +299,6 @@ int DeviceT::init(Answer &ans, const bool charge, if (!ans.init(ef_nlocal,charge,rot,*gpu)) return -3; - if (!nbor->init(&_neighbor_shared,ef_nlocal,host_nlocal,max_nbors,maxspecial, - *gpu,gpu_nbor,gpu_host,pre_cut, _block_cell_2d, - _block_cell_id, _block_nbor_build, threads_per_atom, - _warp_size, _time_device, compile_string())) - return -3; - if (_cell_size<0.0) - nbor->cell_size(cell_size,cell_size); - else - nbor->cell_size(_cell_size,cell_size); - _init_count++; return 0; } @@ -338,6 +326,39 @@ int DeviceT::init(Answer &ans, const int nlocal, return 0; } +template +int DeviceT::init_nbor(Neighbor *nbor, const int nlocal, + const int host_nlocal, const int nall, + const int maxspecial, const int gpu_host, + const int max_nbors, const double cell_size, + const bool pre_cut, const int threads_per_atom) { + int ef_nlocal=nlocal; + if (_particle_split<1.0 && _particle_split>0.0) + ef_nlocal=static_cast(_particle_split*nlocal); + + int gpu_nbor=0; + if (_gpu_mode==Device::GPU_NEIGH) + gpu_nbor=1; + else if (_gpu_mode==Device::GPU_HYB_NEIGH) + gpu_nbor=2; + #ifndef USE_CUDPP + if (gpu_nbor==1) + gpu_nbor=2; + #endif + + if (!nbor->init(&_neighbor_shared,ef_nlocal,host_nlocal,max_nbors,maxspecial, + *gpu,gpu_nbor,gpu_host,pre_cut,_block_cell_2d, + _block_cell_id, _block_nbor_build, threads_per_atom, + _warp_size, _time_device, compile_string())) + return -3; + if (_cell_size<0.0) + nbor->cell_size(cell_size,cell_size); + else + nbor->cell_size(_cell_size,cell_size); + + return 0; +} + template void DeviceT::set_single_precompute (PPPM *pppm) { @@ -614,7 +635,7 @@ void DeviceT::output_kspace_times(UCL_Timer &time_in, if (screen && times[6]>0.0) { fprintf(screen,"\n\n-------------------------------------"); fprintf(screen,"--------------------------------\n"); - fprintf(screen," Device Time Info (average): "); + fprintf(screen," Device Time Info (average) for kspace: "); fprintf(screen,"\n-------------------------------------"); fprintf(screen,"--------------------------------\n"); @@ -741,7 +762,9 @@ double DeviceT::host_memory_usage() const { template class Device; Device global_device; +} +using namespace LAMMPS_AL; int lmp_init_device(MPI_Comm world, MPI_Comm replica, const int first_gpu, const int last_gpu, const int gpu_mode, const double particle_split, const int nthreads, @@ -760,4 +783,3 @@ double lmp_gpu_forces(double **f, double **tor, double *eatom, double **vatom, double *virial, double &ecoul) { return global_device.fix_gpu(f,tor,eatom,vatom,virial,ecoul); } - diff --git a/lib/gpu/lal_device.h b/lib/gpu/lal_device.h index 695b0a62f9..0c4d5f8c43 100644 --- a/lib/gpu/lal_device.h +++ b/lib/gpu/lal_device.h @@ -53,11 +53,43 @@ class Device { const int t_per_atom, const double cell_size, char *vendor_string, const int block_pair); - /// Initialize the device for Atom and Neighbor storage - /** \param rot True if quaternions need to be stored + /// Initialize the device for Atom storage + /** \param charge True if charges need to be stored + * \param rot True if quaternions need to be stored + * \param nlocal Total number of local particles to allocate memory for + * \param nall Total number of local+ghost particles + * \param maxspecial Maximum mumber of special bonded atoms per atom + * \param vel True if velocities need to be stored + * + * Returns: + * - 0 if successfull + * - -1 if fix gpu not found + * - -3 if there is an out of memory error + * - -4 if the GPU library was not compiled for GPU + * - -5 Double precision is not supported on card **/ + int init(Answer &ans, const bool charge, const bool rot, + const int nlocal, const int nall, const int maxspecial, + const bool vel=false); + + /// Initialize the device for Atom storage only + /** \param nlocal Total number of local particles to allocate memory for + * \param nall Total number of local+ghost particles + * + * Returns: + * - 0 if successfull + * - -1 if fix gpu not found + * - -3 if there is an out of memory error + * - -4 if the GPU library was not compiled for GPU + * - -5 Double precision is not supported on card **/ + int init(Answer &ans, const int nlocal, const int nall); + + /// Initialize the neighbor list storage + /** \param charge True if charges need to be stored + * \param rot True if quaternions need to be stored * \param nlocal Total number of local particles to allocate memory for * \param host_nlocal Initial number of host particles to allocate memory for * \param nall Total number of local+ghost particles + * \param maxspecial Maximum mumber of special bonded atoms per atom * \param gpu_host 0 if host will not perform force calculations, * 1 if gpu_nbor is true, and host needs a half nbor list, * 2 if gpu_nbor is true, and host needs a full nbor list @@ -73,23 +105,11 @@ class Device { * - -3 if there is an out of memory error * - -4 if the GPU library was not compiled for GPU * - -5 Double precision is not supported on card **/ - int init(Answer &a, const bool charge, const bool rot, - const int nlocal, const int host_nlocal, const int nall, - Neighbor *nbor, const int maxspecial, const int gpu_host, - const int max_nbors, const double cell_size, const bool pre_cut, - const int threads_per_atom, const bool vel=false); - - /// Initialize the device for Atom storage only - /** \param nlocal Total number of local particles to allocate memory for - * \param nall Total number of local+ghost particles - * - * Returns: - * - 0 if successfull - * - -1 if fix gpu not found - * - -3 if there is an out of memory error - * - -4 if the GPU library was not compiled for GPU - * - -5 Double precision is not supported on card **/ - int init(Answer &ans, const int nlocal, const int nall); + int init_nbor(Neighbor *nbor, const int nlocal, + const int host_nlocal, const int nall, + const int maxspecial, const int gpu_host, + const int max_nbors, const double cell_size, + const bool pre_cut, const int threads_per_atom); /// Output a message for pair_style acceleration with device stats void init_message(FILE *screen, const char *name, @@ -173,7 +193,7 @@ class Device { /// Return host memory usage in bytes double host_memory_usage() const; - /// Return the number of procs sharing a device (size of device commincator) + /// Return the number of procs sharing a device (size of device communicator) inline int procs_per_gpu() const { return _procs_per_gpu; } /// Return the number of threads per proc inline int num_threads() const { return _nthreads; } @@ -260,12 +280,12 @@ class Device { /// Atom Data Atom atom; - // --------------------------- NBOR DATA ---------------------------- + // --------------------------- NBOR SHARED KERNELS ---------------- - /// Neighbor Data + /// Shared kernels for neighbor lists NeighborShared _neighbor_shared; - // ------------------------ LONG RANGE DATA ------------------------- + // ------------------------ LONG RANGE DATA ----------------------- // Long Range Data int _long_range_precompute; diff --git a/lib/gpu/lal_dipole_lj.cpp b/lib/gpu/lal_dipole_lj.cpp index c97b76c820..b0929e2ffb 100644 --- a/lib/gpu/lal_dipole_lj.cpp +++ b/lib/gpu/lal_dipole_lj.cpp @@ -23,7 +23,7 @@ const char *dipole_lj=0; #include "lal_dipole_lj.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define DipoleLJT DipoleLJ extern Device device; @@ -168,3 +168,4 @@ void DipoleLJT::loop(const bool _eflag, const bool _vflag) { } template class DipoleLJ; +} diff --git a/lib/gpu/lal_dipole_lj_sf.cpp b/lib/gpu/lal_dipole_lj_sf.cpp index a33f38084f..dcf95bb126 100644 --- a/lib/gpu/lal_dipole_lj_sf.cpp +++ b/lib/gpu/lal_dipole_lj_sf.cpp @@ -23,7 +23,7 @@ const char *dipole_lj_sf=0; #include "lal_dipole_lj_sf.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define DipoleLJSFT DipoleLJSF extern Device device; @@ -168,3 +168,4 @@ void DipoleLJSFT::loop(const bool _eflag, const bool _vflag) { } template class DipoleLJSF; +} diff --git a/lib/gpu/lal_dipole_long_lj.cpp b/lib/gpu/lal_dipole_long_lj.cpp index 251e1def92..9648e9b15e 100644 --- a/lib/gpu/lal_dipole_long_lj.cpp +++ b/lib/gpu/lal_dipole_long_lj.cpp @@ -23,7 +23,7 @@ const char *dipole_long_lj=0; #include "lal_dipole_long_lj.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define DipoleLongLJT DipoleLongLJ extern Device device; @@ -171,3 +171,4 @@ void DipoleLongLJT::loop(const bool _eflag, const bool _vflag) { } template class DipoleLongLJ; +} diff --git a/lib/gpu/lal_dpd.cpp b/lib/gpu/lal_dpd.cpp index 4f6f2d641f..c5cbc7eb53 100644 --- a/lib/gpu/lal_dpd.cpp +++ b/lib/gpu/lal_dpd.cpp @@ -23,7 +23,7 @@ const char *dpd=0; #include "lal_dpd.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define DPDT DPD extern Device device; @@ -168,3 +168,4 @@ void DPDT::update_coeff(int ntypes, double **host_a0, double **host_gamma, } template class DPD; +} diff --git a/lib/gpu/lal_eam.cpp b/lib/gpu/lal_eam.cpp index b83972f4db..8c81353f36 100644 --- a/lib/gpu/lal_eam.cpp +++ b/lib/gpu/lal_eam.cpp @@ -23,7 +23,7 @@ const char *eam=0; #include "lal_eam.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define EAMT EAM @@ -531,3 +531,4 @@ void EAMT::loop2(const bool _eflag, const bool _vflag) { } template class EAM; +} diff --git a/lib/gpu/lal_gauss.cpp b/lib/gpu/lal_gauss.cpp index 1ef215d7ff..2f965758eb 100644 --- a/lib/gpu/lal_gauss.cpp +++ b/lib/gpu/lal_gauss.cpp @@ -23,7 +23,7 @@ const char *gauss=0; #include "lal_gauss.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define GaussT Gauss extern Device device; @@ -159,3 +159,4 @@ void GaussT::loop(const bool _eflag, const bool _vflag) { } template class Gauss; +} diff --git a/lib/gpu/lal_gayberne.cpp b/lib/gpu/lal_gayberne.cpp index ba15af672e..f17fc50f5f 100644 --- a/lib/gpu/lal_gayberne.cpp +++ b/lib/gpu/lal_gayberne.cpp @@ -26,7 +26,7 @@ const char *gayberne_lj=0; #include "lal_gayberne.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define GayBerneT GayBerne extern Device device; @@ -315,4 +315,4 @@ void GayBerneT::loop(const bool _eflag, const bool _vflag) { } template class GayBerne; - +} diff --git a/lib/gpu/lal_lj.cpp b/lib/gpu/lal_lj.cpp index 978b33e5d7..5bd015e364 100644 --- a/lib/gpu/lal_lj.cpp +++ b/lib/gpu/lal_lj.cpp @@ -23,7 +23,7 @@ const char *lj=0; #include "lal_lj.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJT LJ extern Device device; @@ -168,3 +168,4 @@ void LJT::loop(const bool _eflag, const bool _vflag) { } template class LJ; +} diff --git a/lib/gpu/lal_lj96.cpp b/lib/gpu/lal_lj96.cpp index 191f211ae4..6f74cd0f19 100644 --- a/lib/gpu/lal_lj96.cpp +++ b/lib/gpu/lal_lj96.cpp @@ -23,7 +23,7 @@ const char *lj96=0; #include "lal_lj96.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJ96T LJ96 extern Device device; @@ -152,3 +152,4 @@ void LJ96T::loop(const bool _eflag, const bool _vflag) { } template class LJ96; +} diff --git a/lib/gpu/lal_lj96.cu b/lib/gpu/lal_lj96.cu index 3bb7750022..8dd63ef920 100644 --- a/lib/gpu/lal_lj96.cu +++ b/lib/gpu/lal_lj96.cu @@ -174,6 +174,7 @@ __kernel void k_lj96_fast(const __global numtyp4 *restrict x_, numtyp r6inv = r2inv*r2inv*r2inv; numtyp r3inv = ucl_sqrt(r6inv); numtyp force = r2inv*r6inv*(lj1[mtype].x*r3inv-lj1[mtype].y); + force*=factor_lj; f.x+=delx*force; f.y+=dely*force; diff --git a/lib/gpu/lal_lj_class2_long.cpp b/lib/gpu/lal_lj_class2_long.cpp index 497e5989ad..24b07212ed 100644 --- a/lib/gpu/lal_lj_class2_long.cpp +++ b/lib/gpu/lal_lj_class2_long.cpp @@ -23,7 +23,7 @@ const char *lj_class2_long=0; #include "lal_lj_class2_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJClass2LongT LJClass2Long @@ -164,4 +164,4 @@ void LJClass2LongT::loop(const bool _eflag, const bool _vflag) { } template class LJClass2Long; - +} diff --git a/lib/gpu/lal_lj_coul.cpp b/lib/gpu/lal_lj_coul.cpp index a8255318bd..59ce9c5e61 100644 --- a/lib/gpu/lal_lj_coul.cpp +++ b/lib/gpu/lal_lj_coul.cpp @@ -23,7 +23,7 @@ const char *lj_coul=0; #include "lal_lj_coul.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJCoulT LJCoul extern Device device; @@ -164,3 +164,4 @@ void LJCoulT::loop(const bool _eflag, const bool _vflag) { } template class LJCoul; +} diff --git a/lib/gpu/lal_lj_coul_debye.cpp b/lib/gpu/lal_lj_coul_debye.cpp index 92167f314f..556a0a5cd3 100644 --- a/lib/gpu/lal_lj_coul_debye.cpp +++ b/lib/gpu/lal_lj_coul_debye.cpp @@ -23,7 +23,7 @@ const char *lj_coul_debye=0; #include "lal_lj_coul_debye.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJCoulDebyeT LJCoulDebye extern Device device; @@ -166,3 +166,4 @@ void LJCoulDebyeT::loop(const bool _eflag, const bool _vflag) { } template class LJCoulDebye; +} diff --git a/lib/gpu/lal_lj_coul_long.cpp b/lib/gpu/lal_lj_coul_long.cpp index 29d648bed2..66897a4aa7 100644 --- a/lib/gpu/lal_lj_coul_long.cpp +++ b/lib/gpu/lal_lj_coul_long.cpp @@ -23,7 +23,7 @@ const char *lj_coul_long=0; #include "lal_lj_coul_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJCoulLongT LJCoulLong extern Device device; @@ -181,3 +181,4 @@ void LJCoulLongT::loop(const bool _eflag, const bool _vflag) { } template class LJCoulLong; +} diff --git a/lib/gpu/lal_lj_coul_msm.cpp b/lib/gpu/lal_lj_coul_msm.cpp index 1358de9ee1..9a17d068ec 100644 --- a/lib/gpu/lal_lj_coul_msm.cpp +++ b/lib/gpu/lal_lj_coul_msm.cpp @@ -23,7 +23,7 @@ const char *lj_coul_msm=0; #include "lal_lj_coul_msm.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJCoulMSMT LJCoulMSM extern Device device; @@ -198,3 +198,4 @@ void LJCoulMSMT::loop(const bool _eflag, const bool _vflag) { } template class LJCoulMSM; +} diff --git a/lib/gpu/lal_lj_cubic.cpp b/lib/gpu/lal_lj_cubic.cpp index 21ea22845c..f8200ec037 100644 --- a/lib/gpu/lal_lj_cubic.cpp +++ b/lib/gpu/lal_lj_cubic.cpp @@ -23,7 +23,7 @@ const char *lj_cubic=0; #include "lal_lj_cubic.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJCubicT LJCubic extern Device device; @@ -157,3 +157,4 @@ void LJCubicT::loop(const bool _eflag, const bool _vflag) { } template class LJCubic; +} diff --git a/lib/gpu/lal_lj_dsf.cpp b/lib/gpu/lal_lj_dsf.cpp index 1efac3e821..b888f33f00 100644 --- a/lib/gpu/lal_lj_dsf.cpp +++ b/lib/gpu/lal_lj_dsf.cpp @@ -23,7 +23,7 @@ const char *lj_dsf=0; #include "lal_lj_dsf.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJDSFT LJDSF extern Device device; @@ -166,3 +166,4 @@ void LJDSFT::loop(const bool _eflag, const bool _vflag) { } template class LJDSF; +} diff --git a/lib/gpu/lal_lj_expand.cpp b/lib/gpu/lal_lj_expand.cpp index 34a4d71c0b..1c58cecfae 100644 --- a/lib/gpu/lal_lj_expand.cpp +++ b/lib/gpu/lal_lj_expand.cpp @@ -23,7 +23,7 @@ const char *lj_expand=0; #include "lal_lj_expand.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJExpandT LJExpand extern Device device; @@ -171,3 +171,4 @@ void LJExpandT::loop(const bool _eflag, const bool _vflag) { } template class LJExpand; +} diff --git a/lib/gpu/lal_lj_expand_coul_long.cpp b/lib/gpu/lal_lj_expand_coul_long.cpp index 32a4f8120e..3e5e00ef6a 100644 --- a/lib/gpu/lal_lj_expand_coul_long.cpp +++ b/lib/gpu/lal_lj_expand_coul_long.cpp @@ -23,7 +23,7 @@ const char *lj_expand_coul_long=0; #include "lal_lj_expand_coul_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJExpandCoulLongT LJExpandCoulLong extern Device device; @@ -181,3 +181,4 @@ void LJExpandCoulLongT::loop(const bool _eflag, const bool _vflag) { } template class LJExpandCoulLong; +} diff --git a/lib/gpu/lal_lj_gromacs.cpp b/lib/gpu/lal_lj_gromacs.cpp index 75f5a41917..0563151ddd 100644 --- a/lib/gpu/lal_lj_gromacs.cpp +++ b/lib/gpu/lal_lj_gromacs.cpp @@ -23,7 +23,7 @@ const char *lj_gromacs=0; #include "lal_lj_gromacs.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define LJGROMACST LJGROMACS extern Device device; @@ -162,3 +162,4 @@ void LJGROMACST::loop(const bool _eflag, const bool _vflag) { } template class LJGROMACS; +} diff --git a/lib/gpu/lal_lj_sdk.cpp b/lib/gpu/lal_lj_sdk.cpp index 618555e38a..c6a282576c 100644 --- a/lib/gpu/lal_lj_sdk.cpp +++ b/lib/gpu/lal_lj_sdk.cpp @@ -23,7 +23,7 @@ const char *lj_sdk=0; #include "lal_lj_sdk.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CGCMMT CGCMM extern Device device; @@ -152,3 +152,4 @@ void CGCMMT::loop(const bool _eflag, const bool _vflag) { } template class CGCMM; +} diff --git a/lib/gpu/lal_lj_sdk_long.cpp b/lib/gpu/lal_lj_sdk_long.cpp index 46caf6bd36..74dbfc40e3 100644 --- a/lib/gpu/lal_lj_sdk_long.cpp +++ b/lib/gpu/lal_lj_sdk_long.cpp @@ -23,7 +23,7 @@ const char *lj_sdk_long=0; #include "lal_lj_sdk_long.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define CGCMMLongT CGCMMLong extern Device device; @@ -164,3 +164,4 @@ void CGCMMLongT::loop(const bool _eflag, const bool _vflag) { } template class CGCMMLong; +} diff --git a/lib/gpu/lal_mie.cpp b/lib/gpu/lal_mie.cpp index 1510275047..394d1f8a2f 100644 --- a/lib/gpu/lal_mie.cpp +++ b/lib/gpu/lal_mie.cpp @@ -23,7 +23,7 @@ const char *mie=0; #include "lal_mie.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define MieT Mie extern Device device; @@ -150,3 +150,4 @@ void MieT::loop(const bool _eflag, const bool _vflag) { } template class Mie; +} diff --git a/lib/gpu/lal_morse.cpp b/lib/gpu/lal_morse.cpp index cbdf928863..09da65d252 100644 --- a/lib/gpu/lal_morse.cpp +++ b/lib/gpu/lal_morse.cpp @@ -23,7 +23,7 @@ const char *morse=0; #include "lal_morse.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define MorseT Morse extern Device device; @@ -150,4 +150,4 @@ void MorseT::loop(const bool _eflag, const bool _vflag) { } template class Morse; - +} diff --git a/lib/gpu/lal_pppm.cpp b/lib/gpu/lal_pppm.cpp index fefa1172ab..8b5012f312 100644 --- a/lib/gpu/lal_pppm.cpp +++ b/lib/gpu/lal_pppm.cpp @@ -25,7 +25,7 @@ const char *pppm_d=0; #include "lal_pppm.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define PPPMT PPPM extern Device global_device; @@ -402,3 +402,4 @@ void PPPMT::compile_kernels(UCL_Device &dev) { template class PPPM; template class PPPM; +} diff --git a/lib/gpu/lal_re_squared.cpp b/lib/gpu/lal_re_squared.cpp index 9513f5a633..81dc3b13a4 100644 --- a/lib/gpu/lal_re_squared.cpp +++ b/lib/gpu/lal_re_squared.cpp @@ -26,7 +26,7 @@ const char *re_squared_lj=0; #include "lal_re_squared.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define RESquaredT RESquared extern Device device; @@ -315,4 +315,4 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) { } template class RESquared; - +} diff --git a/lib/gpu/lal_soft.cpp b/lib/gpu/lal_soft.cpp index 727b112ea5..8e944fa0a5 100644 --- a/lib/gpu/lal_soft.cpp +++ b/lib/gpu/lal_soft.cpp @@ -23,7 +23,7 @@ const char *soft=0; #include "lal_soft.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define SoftT Soft extern Device device; @@ -158,3 +158,4 @@ void SoftT::loop(const bool _eflag, const bool _vflag) { } template class Soft; +} diff --git a/lib/gpu/lal_sw.cpp b/lib/gpu/lal_sw.cpp index 46b6382a60..5c7bd45c76 100644 --- a/lib/gpu/lal_sw.cpp +++ b/lib/gpu/lal_sw.cpp @@ -23,7 +23,7 @@ const char *sw=0; #include "lal_sw.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define SWT SW extern Device device; @@ -262,4 +262,4 @@ void SWT::loop(const bool _eflag, const bool _vflag, const int evatom) { } template class SW; - +} diff --git a/lib/gpu/lal_table.cpp b/lib/gpu/lal_table.cpp index 0de59c84b2..d07b2716e4 100644 --- a/lib/gpu/lal_table.cpp +++ b/lib/gpu/lal_table.cpp @@ -23,7 +23,7 @@ const char *table=0; #include "lal_table.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define TableT Table #define LOOKUP 0 @@ -337,3 +337,4 @@ void TableT::loop(const bool _eflag, const bool _vflag) { } template class Table; +} diff --git a/lib/gpu/lal_tersoff.cpp b/lib/gpu/lal_tersoff.cpp index ef55b98a2d..27143acb0c 100644 --- a/lib/gpu/lal_tersoff.cpp +++ b/lib/gpu/lal_tersoff.cpp @@ -23,7 +23,7 @@ const char *tersoff=0; #include "lal_tersoff.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define TersoffT Tersoff extern Device device; @@ -329,4 +329,4 @@ void TersoffT::loop(const bool _eflag, const bool _vflag, const int evatom) { } template class Tersoff; - +} diff --git a/lib/gpu/lal_tersoff.cu b/lib/gpu/lal_tersoff.cu index 836f05660d..2e29ca721b 100644 --- a/lib/gpu/lal_tersoff.cu +++ b/lib/gpu/lal_tersoff.cu @@ -308,8 +308,6 @@ __kernel void k_tersoff_zeta(const __global numtyp4 *restrict x_, delr1.z = jx.z-ix.z; numtyp rsq1 = delr1.x*delr1.x+delr1.y*delr1.y+delr1.z*delr1.z; -// if (rsq1 > cutsq[ijparam]) continue; - // compute zeta_ij z = (acctyp)0; @@ -355,13 +353,9 @@ __kernel void k_tersoff_zeta(const __global numtyp4 *restrict x_, rsq1, rsq2, delr1, delr2); } - //int jj = (nbor_j-offset_j-2*nbor_pitch)/n_stride; - //int idx = jj*n_stride + i*t_per_atom + offset_j; - //idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor int idx = nbor_j; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// i, nbor_j, offset_j, idx); acc_zeta(z, tid, t_per_atom, offset_k); numtyp4 ts1_ijparam = ts1[ijparam]; //fetch4(ts1_ijparam,ijparam,ts1_tex); @@ -585,14 +579,9 @@ __kernel void k_tersoff_three_center(const __global numtyp4 *restrict x_, numtyp r1inv = ucl_rsqrt(rsq1); // look up for zeta_ij - - //int jj = (nbor_j-offset_j-2*nbor_pitch) / n_stride; - //int idx = jj*n_stride + i*t_per_atom + offset_j; - //idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor int idx = nbor_j; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// i, nbor_j, offset_j, idx); acctyp4 zeta_ij = zetaij[idx]; // fetch(zeta_ij,idx,zeta_tex); numtyp force = zeta_ij.x*tpainv; numtyp prefactor = zeta_ij.y; @@ -823,13 +812,9 @@ __kernel void k_tersoff_three_end(const __global numtyp4 *restrict x_, offset_kf = red_acc[2*m+1]; } - //int iix = (ijnum - offset_kf - 2*nbor_pitch) / n_stride; - //int idx = iix*n_stride + j*t_per_atom + offset_kf; - //idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor int idx = ijnum; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, ijnum, offset_kf, idx); acctyp4 zeta_ji = zetaij[idx]; // fetch(zeta_ji,idx,zeta_tex); numtyp force = zeta_ji.x*tpainv; numtyp prefactor_ji = zeta_ji.y; @@ -891,13 +876,10 @@ __kernel void k_tersoff_three_end(const __global numtyp4 *restrict x_, f.y += fi[1]; f.z += fi[2]; - //int kk = (nbor_k - offset_k - 2*nbor_pitch) / n_stride; - //int idx = kk*n_stride + j*t_per_atom + offset_k; - //idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor int idx = nbor_k; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, nbor_k, offset_k, idx); + acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex); numtyp prefactor_jk = zeta_jk.y; int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+itype]; @@ -1068,13 +1050,9 @@ __kernel void k_tersoff_three_end_vatom(const __global numtyp4 *restrict x_, offset_kf = red_acc[2*m+1]; } - //int iix = (ijnum - offset_kf - 2*nbor_pitch) / n_stride; - //int idx = iix*n_stride + j*t_per_atom + offset_kf; - //idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor int idx = ijnum; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, ijnum, offset_kf, idx); acctyp4 zeta_ji = zetaij[idx]; // fetch(zeta_ji,idx,zeta_tex); numtyp force = zeta_ji.x*tpainv; numtyp prefactor_ji = zeta_ji.y; @@ -1143,13 +1121,9 @@ __kernel void k_tersoff_three_end_vatom(const __global numtyp4 *restrict x_, virial[4] += TWOTHIRD*(mdelr1[0]*fj[2] + delr2[0]*fk[2]); virial[5] += TWOTHIRD*(mdelr1[1]*fj[2] + delr2[1]*fk[2]); - //int kk = (nbor_k - offset_k - 2*nbor_pitch) / n_stride; - //int idx = kk*n_stride + j*t_per_atom + offset_k; - //idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor int idx = nbor_k; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, nbor_k, offset_k, idx); acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex); numtyp prefactor_jk = zeta_jk.y; diff --git a/lib/gpu/lal_tersoff_mod.cpp b/lib/gpu/lal_tersoff_mod.cpp index 3cbb488cab..182859bdd4 100644 --- a/lib/gpu/lal_tersoff_mod.cpp +++ b/lib/gpu/lal_tersoff_mod.cpp @@ -23,7 +23,7 @@ const char *tersoff_mod=0; #include "lal_tersoff_mod.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define TersoffMT TersoffMod extern Device device; @@ -329,4 +329,4 @@ void TersoffMT::loop(const bool _eflag, const bool _vflag, const int evatom) { } template class TersoffMod; - +} diff --git a/lib/gpu/lal_tersoff_mod.cu b/lib/gpu/lal_tersoff_mod.cu index dfb94c4145..c85f5e08ca 100644 --- a/lib/gpu/lal_tersoff_mod.cu +++ b/lib/gpu/lal_tersoff_mod.cu @@ -356,13 +356,9 @@ __kernel void k_tersoff_mod_zeta(const __global numtyp4 *restrict x_, ijkparam_c5, rsq1, rsq2, delr1, delr2); } - //int jj = (nbor_j-offset_j-2*nbor_pitch)/n_stride; - //int idx = jj*n_stride + i*t_per_atom + offset_j; - //idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor int idx = nbor_j; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// i, nbor_j, offset_j, idx); acc_zeta(z, tid, t_per_atom, offset_k); numtyp4 ts1_ijparam = ts1[ijparam]; //fetch4(ts1_ijparam,ijparam,ts1_tex); @@ -587,14 +583,9 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_, numtyp r1inv = ucl_rsqrt(rsq1); // look up for zeta_ij - - //int jj = (nbor_j-offset_j-2*nbor_pitch) / n_stride; - //int idx = jj*n_stride + i*t_per_atom + offset_j; - //idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor int idx = nbor_j; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// i, nbor_j, offset_j, idx); acctyp4 zeta_ij = zetaij[idx]; // fetch(zeta_ij,idx,zeta_tex); numtyp force = zeta_ij.x*tpainv; numtyp prefactor = zeta_ij.y; @@ -831,13 +822,9 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_, offset_kf = red_acc[2*m+1]; } - //int iix = (ijnum - offset_kf - 2*nbor_pitch) / n_stride; - //int idx = iix*n_stride + j*t_per_atom + offset_kf; - //idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor int idx = ijnum; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, ijnum, offset_kf, idx); acctyp4 zeta_ji = zetaij[idx]; // fetch(zeta_ji,idx,zeta_tex); numtyp force = zeta_ji.x*tpainv; numtyp prefactor_ji = zeta_ji.y; @@ -902,13 +889,9 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_, f.y += fi[1]; f.z += fi[2]; - //int kk = (nbor_k - offset_k - 2*nbor_pitch) / n_stride; - //int idx = kk*n_stride + j*t_per_atom + offset_k; - //idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor int idx = nbor_k; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, nbor_k, offset_k, idx); acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex); numtyp prefactor_jk = zeta_jk.y; int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+itype]; @@ -1085,13 +1068,9 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_, offset_kf = red_acc[2*m+1]; } - //int iix = (ijnum - offset_kf - 2*nbor_pitch) / n_stride; - //int idx = iix*n_stride + j*t_per_atom + offset_kf; - //idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor int idx = ijnum; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, ijnum, offset_kf, idx); acctyp4 zeta_ji = zetaij[idx]; // fetch(zeta_ji,idx,zeta_tex); numtyp force = zeta_ji.x*tpainv; numtyp prefactor_ji = zeta_ji.y; @@ -1163,13 +1142,9 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_, virial[4] += TWOTHIRD*(mdelr1[0]*fj[2] + delr2[0]*fk[2]); virial[5] += TWOTHIRD*(mdelr1[1]*fj[2] + delr2[1]*fk[2]); - //int kk = (nbor_k - offset_k - 2*nbor_pitch) / n_stride; - //int idx = kk*n_stride + j*t_per_atom + offset_k; - //idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor int idx = nbor_k; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, nbor_k, offset_k, idx); acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex); numtyp prefactor_jk = zeta_jk.y; diff --git a/lib/gpu/lal_tersoff_zbl.cpp b/lib/gpu/lal_tersoff_zbl.cpp index ebf67285ed..92db59679e 100644 --- a/lib/gpu/lal_tersoff_zbl.cpp +++ b/lib/gpu/lal_tersoff_zbl.cpp @@ -23,7 +23,7 @@ const char *tersoff_zbl=0; #include "lal_tersoff_zbl.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define TersoffZT TersoffZBL extern Device device; @@ -355,4 +355,4 @@ void TersoffZT::loop(const bool _eflag, const bool _vflag, const int evatom) { } template class TersoffZBL; - +} diff --git a/lib/gpu/lal_tersoff_zbl.cu b/lib/gpu/lal_tersoff_zbl.cu index 73ff51c704..b574a529c0 100644 --- a/lib/gpu/lal_tersoff_zbl.cu +++ b/lib/gpu/lal_tersoff_zbl.cu @@ -359,13 +359,9 @@ __kernel void k_tersoff_zbl_zeta(const __global numtyp4 *restrict x_, rsq1, rsq2, delr1, delr2); } - //int jj = (nbor_j-offset_j-2*nbor_pitch)/n_stride; - //int idx = jj*n_stride + i*t_per_atom + offset_j; - //idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor int idx = nbor_j; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// i, nbor_j, offset_j, idx); acc_zeta(z, tid, t_per_atom, offset_k); numtyp4 ts1_ijparam = ts1[ijparam]; //fetch4(ts1_ijparam,ijparam,ts1_tex); @@ -603,14 +599,9 @@ __kernel void k_tersoff_zbl_three_center(const __global numtyp4 *restrict x_, numtyp r1inv = ucl_rsqrt(rsq1); // look up for zeta_ij - - //int jj = (nbor_j-offset_j-2*nbor_pitch) / n_stride; - //int idx = jj*n_stride + i*t_per_atom + offset_j; - //idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor int idx = nbor_j; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// i, nbor_j, offset_j, idx); acctyp4 zeta_ij = zetaij[idx]; // fetch(zeta_ij,idx,zeta_tex); numtyp force = zeta_ij.x*tpainv; numtyp prefactor = zeta_ij.y; @@ -841,13 +832,9 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_, offset_kf = red_acc[2*m+1]; } - //int iix = (ijnum - offset_kf - 2*nbor_pitch) / n_stride; - //int idx = iix*n_stride + j*t_per_atom + offset_kf; - //idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor int idx = ijnum; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, ijnum, offset_kf, idx); acctyp4 zeta_ji = zetaij[idx]; // fetch(zeta_ji,idx,zeta_tex); numtyp force = zeta_ji.x*tpainv; numtyp prefactor_ji = zeta_ji.y; @@ -909,13 +896,9 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_, f.y += fi[1]; f.z += fi[2]; - //int kk = (nbor_k - offset_k - 2*nbor_pitch) / n_stride; - //int idx = kk*n_stride + j*t_per_atom + offset_k; - //idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor int idx = nbor_k; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, nbor_k, offset_k, idx); acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex); numtyp prefactor_jk = zeta_jk.y; int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+itype]; @@ -1086,13 +1069,9 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_, offset_kf = red_acc[2*m+1]; } - //int iix = (ijnum - offset_kf - 2*nbor_pitch) / n_stride; - //int idx = iix*n_stride + j*t_per_atom + offset_kf; - //idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor int idx = ijnum; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, ijnum, offset_kf, idx); acctyp4 zeta_ji = zetaij[idx]; // fetch(zeta_ji,idx,zeta_tex); numtyp force = zeta_ji.x*tpainv; numtyp prefactor_ji = zeta_ji.y; @@ -1161,13 +1140,9 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_, virial[4] += TWOTHIRD*(mdelr1[0]*fj[2] + delr2[0]*fk[2]); virial[5] += TWOTHIRD*(mdelr1[1]*fj[2] + delr2[1]*fk[2]); - //int kk = (nbor_k - offset_k - 2*nbor_pitch) / n_stride; - //int idx = kk*n_stride + j*t_per_atom + offset_k; - //idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor + // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor int idx = nbor_k; if (dev_packed==dev_nbor) idx -= n_stride; -// zeta_idx(dev_nbor,dev_packed, nbor_pitch, n_stride, t_per_atom, -// j, nbor_k, offset_k, idx); acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex); numtyp prefactor_jk = zeta_jk.y; diff --git a/lib/gpu/lal_ufm.cpp b/lib/gpu/lal_ufm.cpp index c7aa2cca39..9b7d42dec9 100644 --- a/lib/gpu/lal_ufm.cpp +++ b/lib/gpu/lal_ufm.cpp @@ -25,7 +25,7 @@ const char *ufm=0; #include "lal_ufm.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define UFMT UFM extern Device device; @@ -170,3 +170,4 @@ void UFMT::loop(const bool _eflag, const bool _vflag) { } template class UFM; +} diff --git a/lib/gpu/lal_vashishta.cpp b/lib/gpu/lal_vashishta.cpp index 5a01a9bd46..350ae8e8fd 100644 --- a/lib/gpu/lal_vashishta.cpp +++ b/lib/gpu/lal_vashishta.cpp @@ -23,7 +23,7 @@ const char *vashishta=0; #include "lal_vashishta.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define VashishtaT Vashishta extern Device device; @@ -295,4 +295,4 @@ void VashishtaT::loop(const bool _eflag, const bool _vflag, const int evatom) { } template class Vashishta; - +} diff --git a/lib/gpu/lal_yukawa.cpp b/lib/gpu/lal_yukawa.cpp index a316d195ac..453139e537 100644 --- a/lib/gpu/lal_yukawa.cpp +++ b/lib/gpu/lal_yukawa.cpp @@ -23,7 +23,7 @@ const char *yukawa=0; #include "lal_yukawa.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define YukawaT Yukawa extern Device device; @@ -147,3 +147,4 @@ void YukawaT::loop(const bool _eflag, const bool _vflag) { } template class Yukawa; +} diff --git a/lib/gpu/lal_yukawa_colloid.cpp b/lib/gpu/lal_yukawa_colloid.cpp index af29938a68..e71e962ffd 100644 --- a/lib/gpu/lal_yukawa_colloid.cpp +++ b/lib/gpu/lal_yukawa_colloid.cpp @@ -23,7 +23,7 @@ const char *yukawa_colloid=0; #include "lal_yukawa_colloid.h" #include -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define YukawaColloidT YukawaColloid extern Device device; @@ -289,3 +289,4 @@ void YukawaColloidT::loop(const bool _eflag, const bool _vflag) { } template class YukawaColloid; +} diff --git a/lib/gpu/lal_yukawa_colloid.cu b/lib/gpu/lal_yukawa_colloid.cu index 48ab47bc94..a3cbbbc11c 100644 --- a/lib/gpu/lal_yukawa_colloid.cu +++ b/lib/gpu/lal_yukawa_colloid.cu @@ -89,10 +89,10 @@ __kernel void k_yukawa_colloid(const __global numtyp4 *restrict x_, if (rsq -using namespace LAMMPS_AL; +namespace LAMMPS_AL { #define ZBLT ZBL extern Device device; @@ -157,3 +157,4 @@ void ZBLT::loop(const bool _eflag, const bool _vflag) { } template class ZBL; +} diff --git a/lib/gpu/lal_zbl.cu b/lib/gpu/lal_zbl.cu index b7f379c833..33c850e134 100644 --- a/lib/gpu/lal_zbl.cu +++ b/lib/gpu/lal_zbl.cu @@ -129,16 +129,13 @@ __kernel void k_zbl(const __global numtyp4 *restrict x_, int mtype=itype*lj_types+jtype; if (rsqcut_innersq) { - t = r - cut_inner; - force = t*t * (coeff1[mtype].x + coeff1[mtype].y*t); - } - + if (rsq>cut_innersq) { + t = r - cut_inner; + force = t*t * (coeff1[mtype].x + coeff1[mtype].y*t); + } force *= (numtyp)-1.0*ucl_recip(r); f.x+=delx*force; @@ -148,11 +145,10 @@ __kernel void k_zbl(const __global numtyp4 *restrict x_, if (eflag>0) { numtyp e=e_zbl(r, coeff2[mtype].x, coeff2[mtype].y, coeff2[mtype].z, coeff2[mtype].w, coeff1[mtype].z); - e += coeff3[mtype].z; - if (rsq > cut_innersq) { - e += t*t*t * (coeff3[mtype].x + coeff3[mtype].y*t); - } - + e += coeff3[mtype].z; + if (rsq > cut_innersq) { + e += t*t*t * (coeff3[mtype].x + coeff3[mtype].y*t); + } energy+=e; } if (vflag>0) { @@ -232,15 +228,13 @@ __kernel void k_zbl_fast(const __global numtyp4 *restrict x_, if (rsqcut_innersq) { - t = r - cut_inner; - force += t*t * (coeff1[mtype].x + coeff1[mtype].y*t); - } + if (rsq>cut_innersq) { + t = r - cut_inner; + force += t*t * (coeff1[mtype].x + coeff1[mtype].y*t); + } force *= (numtyp)-1.0*ucl_recip(r); @@ -251,11 +245,10 @@ __kernel void k_zbl_fast(const __global numtyp4 *restrict x_, if (eflag>0) { numtyp e=e_zbl(r, coeff2[mtype].x, coeff2[mtype].y, coeff2[mtype].z, coeff2[mtype].w, coeff1[mtype].z); - e += coeff3[mtype].z; - if (rsq > cut_innersq) { - e += t*t*t * (coeff3[mtype].x + coeff3[mtype].y*t); - } - + e += coeff3[mtype].z; + if (rsq > cut_innersq) { + e += t*t*t * (coeff3[mtype].x + coeff3[mtype].y*t); + } energy+=e; } if (vflag>0) { diff --git a/lib/kim/Install.py b/lib/kim/Install.py index c3588241c4..33d0071dde 100644 --- a/lib/kim/Install.py +++ b/lib/kim/Install.py @@ -10,7 +10,7 @@ import sys, os, subprocess, shutil from argparse import ArgumentParser sys.path.append('..') -from install_helpers import fullpath, geturl +from install_helpers import fullpath, geturl, checkmd5sum parser = ArgumentParser(prog='Install.py', description="LAMMPS library build wrapper script") @@ -18,7 +18,15 @@ parser = ArgumentParser(prog='Install.py', # settings thisdir = fullpath('.') -version = "kim-api-2.0.2" +version = "2.1.3" + +# known checksums for different KIM-API versions. used to validate the download. +checksums = { \ + '2.1.2' : '6ac52e14ef52967fc7858220b208cba5', \ + '2.1.3' : '6ee829a1bbba5f8b9874c88c4c4ebff8', \ + } + + # help message @@ -39,11 +47,8 @@ make lib-kim args="-b -a EAM_ErcolessiAdams_1994_Al__MO_324507536345_002" # Ditt make lib-kim args="-b -a everything" # install KIM API lib with all models make lib-kim args="-n -a EAM_Dynamo_Ackland_2003_W__MO_141627196590_005" # only add one model or model driver -See the list of KIM model drivers here: -https://openkim.org/browse/model-drivers/alphabetical - See the list of all KIM models here: -https://openkim.org/browse/models/by-model-drivers +https://openkim.org/browse/models """ pgroup = parser.add_mutually_exclusive_group() @@ -53,7 +58,7 @@ pgroup.add_argument("-n", "--nobuild", action="store_true", help="use the previously downloaded and compiled base KIM API.") pgroup.add_argument("-p", "--path", help="specify location of existing KIM API installation.") -parser.add_argument("-v", "--version", default=version, +parser.add_argument("-v", "--version", default=version, choices=checksums.keys(), help="set version of KIM API library to download and build (default: %s)" % version) parser.add_argument("-a", "--add", help="add single KIM model or model driver. If adding 'everything', then all available OpenKIM models are added (may take a long time)") @@ -76,6 +81,7 @@ if addflag and addmodelname == "everything": everythingflag = True buildflag = True verboseflag = args.verbose +version = args.version if pathflag: buildflag = False @@ -84,7 +90,7 @@ if pathflag: sys.exit("KIM API path %s does not exist" % kimdir) kimdir = fullpath(kimdir) -url = "https://s3.openkim.org/kim-api/%s.txz" % version +url = "https://s3.openkim.org/kim-api/kim-api-%s.txz" % version # set KIM API directory @@ -118,21 +124,28 @@ if buildflag: # download entire kim-api tarball print("Downloading kim-api tarball ...") - geturl(url, "%s/%s.txz" % (thisdir, version)) + filename = "kim-api-%s.txz" % version + geturl(url, "%s/%s" % (thisdir, filename)) + + # verify downloaded archive integrity via md5 checksum, if known. + if version in checksums: + if not checkmd5sum(checksums[version], filename): + sys.exit("Checksum for KIM-API library does not match") + print("Unpacking kim-api tarball ...") - cmd = 'cd "%s"; rm -rf "%s"; tar -xJvf %s.txz' % (thisdir, version, version) + cmd = 'cd "%s"; rm -rf "kim-api-%s"; tar -xJvf %s' % (thisdir, version, filename) subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) # configure kim-api print("Configuring kim-api ...") - cmd = 'cd "%s/%s" && mkdir build && cd build && cmake .. -DCMAKE_INSTALL_PREFIX="%s" -DCMAKE_BUILD_TYPE=Release' % (thisdir,version,kimdir) + cmd = 'cd "%s/kim-api-%s" && mkdir build && cd build && cmake .. -DCMAKE_INSTALL_PREFIX="%s" -DCMAKE_BUILD_TYPE=Release' % (thisdir,version,kimdir) txt = subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True) if verboseflag: print(txt.decode("UTF-8")) # build kim-api print("Building kim-api ...") - cmd = 'cd "%s/%s/build" && make' % (thisdir, version) + cmd = 'cd "%s/kim-api-%s/build" && make -j2' % (thisdir, version) txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) if verboseflag: print(txt.decode("UTF-8")) @@ -140,7 +153,7 @@ if buildflag: # install kim-api print("Installing kim-api ...") - cmd = 'cd "%s/%s/build" && make install' % (thisdir, version) + cmd = 'cd "%s/kim-api-%s/build" && make -j2 install' % (thisdir, version) txt = subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) if verboseflag: print(txt.decode("UTF-8")) @@ -148,7 +161,7 @@ if buildflag: # remove source files print("Removing kim-api source and build files ...") - cmd = 'cd "%s"; rm -rf %s; rm -rf %s.txz' % (thisdir, version, version) + cmd = 'cd "%s"; rm -rf kim-api-%s; rm -rf kim-api-%s.txz' % (thisdir, version, version) subprocess.check_output(cmd, stderr=subprocess.STDOUT, shell=True) # add all OpenKIM models, if desired diff --git a/lib/kim/README b/lib/kim/README index d3327537b6..3cba4a4597 100644 --- a/lib/kim/README +++ b/lib/kim/README @@ -1,11 +1,11 @@ -This directory contains build settings for the KIM API library which -is required to use the KIM package and its pair_style kim command in a -LAMMPS input script. +This directory contains build settings for the KIM API library which is +required to use the KIM package and its kim_init, kim_interactions, kim_query, +and pair_kim commands in a LAMMPS input script. Information about the KIM project can be found at https://openkim.org. The KIM project is lead by Ellad Tadmor and Ryan Elliott (U Minn). Ryan Elliott is the main developer for the KIM API and he also -maintains the code that implements the pair_style kim command. +maintains the code that implements the KIM commands. You can type "make lib-kim" from the src directory to see help on how to download and build this library via make commands, or you can @@ -13,11 +13,9 @@ do the same thing by typing "python Install.py" from within this directory, or you can do it manually by following the instructions below. -As of KIM API version 2, the KIM package also provides a LAMMPS command -to perform queries through the OpenKIM web API. This feature requires -that the CURL library (libcurl) development package and its configuration -query tool, curl-config, are installed. The provided Makefile.lammps -is set up to automatically detect this. +Use of the kim_query command requires that the CURL library (libcurl) +development package and its configuration query tool, curl-config, are +installed. The provided Makefile.lammps is set up to automatically detect this. ----------------- @@ -40,8 +38,8 @@ $ cmake .. -DCMAKE_INSTALL_PREFIX=${PWD}/../../installed-kim-api-X.Y.Z 3. Build and install the kim-api and model -$ make -$ make install +$ make -j2 +$ make -j2 install 4. Remove source and build files @@ -53,7 +51,7 @@ $ rm -rf kim-api-X.Y.Z.txz desired value) $ source ${PWD}/kim-api-X.Y.Z/bin/kim-api-activate -$ kim-api-collections-management install system Pair_Johnson_Fe__MO_857282754307_002 +$ kim-api-collections-management install system EAM_ErcolessiAdams_1994_Al__MO_324507536345_002 ----------------- diff --git a/lib/kokkos/CHANGELOG.md b/lib/kokkos/CHANGELOG.md index 9d503663ae..8d196e2c35 100644 --- a/lib/kokkos/CHANGELOG.md +++ b/lib/kokkos/CHANGELOG.md @@ -1,5 +1,39 @@ # Change Log +## [2.9.00](https://github.com/kokkos/kokkos/tree/2.9.00) (2019-06-24) +[Full Changelog](https://github.com/kokkos/kokkos/compare/2.8.00...2.9.00) + +**Implemented enhancements:** + +- Capability: CUDA Streams [\#1723](https://github.com/kokkos/kokkos/issues/1723) +- Capability: CUDA Stream support for parallel\_reduce [\#2061](https://github.com/kokkos/kokkos/issues/2061) +- Capability: Feature Request: TeamVectorRange [\#713](https://github.com/kokkos/kokkos/issues/713) +- Capability: Adding HPX backend [\#2080](https://github.com/kokkos/kokkos/issues/2080) +- Capability: TaskScheduler to have multiple queues [\#565](https://github.com/kokkos/kokkos/issues/565) +- Capability: Support for additional reductions in ScatterView [\#1674](https://github.com/kokkos/kokkos/issues/1674) +- Capability: Request: deep\_copy within parallel regions [\#689](https://github.com/kokkos/kokkos/issues/689) +- Capability: Feature Request: `create\_mirror\_view\_without\_initializing` [\#1765](https://github.com/kokkos/kokkos/issues/1765) +- View: Use SFINAE to restrict possible View type conversions [\#2127](https://github.com/kokkos/kokkos/issues/2127) +- Deprecation: Deprecate ExecutionSpace::fence\(\) as static function and make it non-static [\#2140](https://github.com/kokkos/kokkos/issues/2140) +- Deprecation: Deprecate LayoutTileLeft [\#2122](https://github.com/kokkos/kokkos/issues/2122) +- Macros: KOKKOS\_RESTRICT defined for non-Intel compilers [\#2038](https://github.com/kokkos/kokkos/issues/2038) + +**Fixed bugs:** + +- Cuda: TeamThreadRange loop count on device is passed by reference to host static constexpr [\#1733](https://github.com/kokkos/kokkos/issues/1733) +- Cuda: Build error with relocatable device code with CUDA 10.1 GCC 7.3 [\#2134](https://github.com/kokkos/kokkos/issues/2134) +- Cuda: cudaFuncSetCacheConfig is setting CachePreferShared too often [\#2066](https://github.com/kokkos/kokkos/issues/2066) +- Cuda: TeamPolicy doesn't throw then created with non-viable vector length and also doesn't backscale to viable one [\#2020](https://github.com/kokkos/kokkos/issues/2020) +- Cuda: cudaMemcpy error for large league sizes on V100 [\#1991](https://github.com/kokkos/kokkos/issues/1991) +- Cuda: illegal warp sync in parallel\_reduce by functor on Turing 75 [\#1958](https://github.com/kokkos/kokkos/issues/1958) +- TeamThreadRange: Inconsistent results from TeamThreadRange reduction [\#1905](https://github.com/kokkos/kokkos/issues/1905) +- Atomics: atomic\_fetch\_oper & atomic\_oper\_fetch don't build for complex\ [\#1964](https://github.com/kokkos/kokkos/issues/1964) +- Views: Kokkos randomread Views leak memory [\#2155](https://github.com/kokkos/kokkos/issues/2155) +- ScatterView: LayoutLeft overload currently non-functional [\#2165](https://github.com/kokkos/kokkos/issues/2165) +- KNL: With intel 17.2.174 illegal instruction in random number test [\#2078](https://github.com/kokkos/kokkos/issues/2078) +- Bitset: Enable copy constructor on device [\#2094](https://github.com/kokkos/kokkos/issues/2094) +- Examples: do not compile due to template deduction error \(multi\_fem\) [\#1928](https://github.com/kokkos/kokkos/issues/1928) + ## [2.8.00](https://github.com/kokkos/kokkos/tree/2.8.00) (2019-02-05) [Full Changelog](https://github.com/kokkos/kokkos/compare/2.7.24...2.8.00) diff --git a/lib/kokkos/Makefile.kokkos b/lib/kokkos/Makefile.kokkos index a90e86b9f8..e9ad57f0ae 100644 --- a/lib/kokkos/Makefile.kokkos +++ b/lib/kokkos/Makefile.kokkos @@ -23,7 +23,7 @@ KOKKOS_DEBUG ?= "no" KOKKOS_USE_TPLS ?= "" # Options: c++11,c++14,c++1y,c++17,c++1z,c++2a KOKKOS_CXX_STANDARD ?= "c++11" -# Options: aggressive_vectorization,disable_profiling,disable_deprecated_code,enable_large_mem_tests +# Options: aggressive_vectorization,disable_profiling,enable_deprecated_code,disable_deprecated_code,enable_large_mem_tests KOKKOS_OPTIONS ?= "" # Option for setting ETI path KOKKOS_ETI_PATH ?= ${KOKKOS_PATH}/core/src/eti @@ -33,11 +33,19 @@ KOKKOS_CMAKE ?= "no" # Options: force_uvm,use_ldg,rdc,enable_lambda KOKKOS_CUDA_OPTIONS ?= "enable_lambda" +# Default settings specific options. +# Options: enable_async_dispatch +KOKKOS_HPX_OPTIONS ?= "" + # Return a 1 if a string contains a substring and 0 if not # Note the search string should be without '"' # Example: $(call kokkos_has_string,"hwloc,librt",hwloc) # Will return a 1 kokkos_has_string=$(if $(findstring $2,$1),1,0) +# Returns 1 if the path exists, 0 otherwise +# Example: $(call kokkos_path_exists,/path/to/file) +# Will return a 1 if /path/to/file exists +kokkos_path_exists=$(if $(wildcard $1),1,0) # Check for general settings. KOKKOS_INTERNAL_ENABLE_DEBUG := $(call kokkos_has_string,$(KOKKOS_DEBUG),yes) @@ -58,6 +66,7 @@ KOKKOS_INTERNAL_ENABLE_COMPILER_WARNINGS := $(call kokkos_has_string,$(KOKKOS_OP KOKKOS_INTERNAL_OPT_RANGE_AGGRESSIVE_VECTORIZATION := $(call kokkos_has_string,$(KOKKOS_OPTIONS),aggressive_vectorization) KOKKOS_INTERNAL_DISABLE_PROFILING := $(call kokkos_has_string,$(KOKKOS_OPTIONS),disable_profiling) KOKKOS_INTERNAL_DISABLE_DEPRECATED_CODE := $(call kokkos_has_string,$(KOKKOS_OPTIONS),disable_deprecated_code) +KOKKOS_INTERNAL_ENABLE_DEPRECATED_CODE := $(call kokkos_has_string,$(KOKKOS_OPTIONS),enable_deprecated_code) KOKKOS_INTERNAL_DISABLE_DUALVIEW_MODIFY_CHECK := $(call kokkos_has_string,$(KOKKOS_OPTIONS),disable_dualview_modify_check) KOKKOS_INTERNAL_ENABLE_PROFILING_LOAD_PRINT := $(call kokkos_has_string,$(KOKKOS_OPTIONS),enable_profile_load_print) KOKKOS_INTERNAL_ENABLE_LARGE_MEM_TESTS := $(call kokkos_has_string,$(KOKKOS_OPTIONS),enable_large_mem_tests) @@ -65,6 +74,7 @@ KOKKOS_INTERNAL_CUDA_USE_LDG := $(call kokkos_has_string,$(KOKKOS_CUDA_OPTIONS), KOKKOS_INTERNAL_CUDA_USE_UVM := $(call kokkos_has_string,$(KOKKOS_CUDA_OPTIONS),force_uvm) KOKKOS_INTERNAL_CUDA_USE_RELOC := $(call kokkos_has_string,$(KOKKOS_CUDA_OPTIONS),rdc) KOKKOS_INTERNAL_CUDA_USE_LAMBDA := $(call kokkos_has_string,$(KOKKOS_CUDA_OPTIONS),enable_lambda) +KOKKOS_INTERNAL_HPX_ENABLE_ASYNC_DISPATCH := $(call kokkos_has_string,$(KOKKOS_HPX_OPTIONS),enable_async_dispatch) KOKKOS_INTERNAL_ENABLE_ETI := $(call kokkos_has_string,$(KOKKOS_OPTIONS),enable_eti) @@ -72,12 +82,15 @@ KOKKOS_INTERNAL_ENABLE_ETI := $(call kokkos_has_string,$(KOKKOS_OPTIONS),enable_ KOKKOS_INTERNAL_USE_OPENMP := $(call kokkos_has_string,$(subst OpenMPTarget,,$(KOKKOS_DEVICES)),OpenMP) KOKKOS_INTERNAL_USE_PTHREADS := $(call kokkos_has_string,$(KOKKOS_DEVICES),Pthread) KOKKOS_INTERNAL_USE_QTHREADS := $(call kokkos_has_string,$(KOKKOS_DEVICES),Qthreads) +KOKKOS_INTERNAL_USE_HPX := $(call kokkos_has_string,$(KOKKOS_DEVICES),HPX) KOKKOS_INTERNAL_USE_SERIAL := $(call kokkos_has_string,$(KOKKOS_DEVICES),Serial) ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 0) ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 0) ifeq ($(KOKKOS_INTERNAL_USE_QTHREADS), 0) - KOKKOS_INTERNAL_USE_SERIAL := 1 + ifeq ($(KOKKOS_INTERNAL_USE_HPX), 0) + KOKKOS_INTERNAL_USE_SERIAL := 1 + endif endif endif endif @@ -112,7 +125,7 @@ KOKKOS_INTERNAL_COMPILER_XL := $(strip $(shell $(CXX) -qversion 2 KOKKOS_INTERNAL_COMPILER_CRAY := $(strip $(shell $(CXX) -craype-verbose 2>&1 | grep "CC-" | wc -l)) KOKKOS_INTERNAL_COMPILER_NVCC := $(strip $(shell export OMPI_CXX=$(OMPI_CXX); export MPICH_CXX=$(MPICH_CXX); $(CXX) --version 2>&1 | grep nvcc | wc -l)) KOKKOS_INTERNAL_COMPILER_CLANG := $(call kokkos_has_string,$(KOKKOS_CXX_VERSION),clang) -KOKKOS_INTERNAL_COMPILER_APPLE_CLANG := $(call kokkos_has_string,$(KOKKOS_CXX_VERSION),apple-darwin) +KOKKOS_INTERNAL_COMPILER_APPLE_CLANG := $(call kokkos_has_string,$(KOKKOS_CXX_VERSION),Apple LLVM) KOKKOS_INTERNAL_COMPILER_HCC := $(call kokkos_has_string,$(KOKKOS_CXX_VERSION),HCC) # Check Host Compiler if using NVCC through nvcc_wrapper @@ -283,9 +296,9 @@ KOKKOS_INTERNAL_USE_ARCH_NVIDIA := $(shell expr $(KOKKOS_INTERNAL_USE_ARCH_KEPLE + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER37) \ + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL61) \ + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL60) \ - + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA70) \ - + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA72) \ - + $(KOKKOS_INTERNAL_USE_ARCH_TURING75) \ + + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA70) \ + + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA72) \ + + $(KOKKOS_INTERNAL_USE_ARCH_TURING75) \ + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL50) \ + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL52) \ + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL53)) @@ -300,19 +313,19 @@ ifeq ($(KOKKOS_INTERNAL_USE_ARCH_NVIDIA), 0) + $(KOKKOS_INTERNAL_USE_ARCH_KEPLER37) \ + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL61) \ + $(KOKKOS_INTERNAL_USE_ARCH_PASCAL60) \ - + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA70) \ - + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA72) \ - + $(KOKKOS_INTERNAL_USE_ARCH_TURING75) \ + + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA70) \ + + $(KOKKOS_INTERNAL_USE_ARCH_VOLTA72) \ + + $(KOKKOS_INTERNAL_USE_ARCH_TURING75) \ + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL50) \ + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL52) \ + $(KOKKOS_INTERNAL_USE_ARCH_MAXWELL53)) endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_NVIDIA), 1) - ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1) - ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1) - KOKKOS_INTERNAL_NVCC_PATH := $(shell which nvcc) - CUDA_PATH ?= $(KOKKOS_INTERNAL_NVCC_PATH:/bin/nvcc=) + ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1) + KOKKOS_INTERNAL_NVCC_PATH := $(shell which nvcc) + CUDA_PATH ?= $(KOKKOS_INTERNAL_NVCC_PATH:/bin/nvcc=) + ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1) KOKKOS_INTERNAL_OPENMPTARGET_FLAG := $(KOKKOS_INTERNAL_OPENMPTARGET_FLAG) --cuda-path=$(CUDA_PATH) endif endif @@ -441,6 +454,10 @@ ifeq ($(KOKKOS_INTERNAL_USE_QTHREADS), 1) tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_QTHREADS") endif +ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_HPX") +endif + ifeq ($(KOKKOS_INTERNAL_USE_SERIAL), 1) tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_SERIAL") endif @@ -559,9 +576,15 @@ ifeq ($(KOKKOS_INTERNAL_DISABLE_PROFILING), 0) tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_PROFILING") endif -ifeq ($(KOKKOS_INTERNAL_DISABLE_DEPRECATED_CODE), 0) - tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_DEPRECATED_CODE") +ifeq ($(KOKKOS_INTERNAL_USE_HPX), 0) + ifeq ($(KOKKOS_INTERNAL_ENABLE_DEPRECATED_CODE), 1) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_DEPRECATED_CODE") + endif + ifeq ($(KOKKOS_INTERNAL_DISABLE_DEPRECATED_CODE), 0) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_DEPRECATED_CODE") + endif endif + ifeq ($(KOKKOS_INTERNAL_ENABLE_ETI), 1) tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_ETI") endif @@ -593,8 +616,13 @@ ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) ifeq ($(KOKKOS_INTERNAL_CUDA_USE_RELOC), 1) tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE") - KOKKOS_CXXFLAGS += --relocatable-device-code=true - KOKKOS_LDFLAGS += --relocatable-device-code=true + ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1) + KOKKOS_CXXFLAGS += -fcuda-rdc + KOKKOS_LDFLAGS += -fcuda-rdc + else + KOKKOS_CXXFLAGS += --relocatable-device-code=true + KOKKOS_LDFLAGS += --relocatable-device-code=true + endif endif ifeq ($(KOKKOS_INTERNAL_COMPILER_NVCC), 1) @@ -625,6 +653,12 @@ ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) endif endif +ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1) + ifeq ($(KOKKOS_INTERNAL_HPX_ENABLE_ASYNC_DISPATCH), 1) + tmp := $(call kokkos_append_header,"\#define KOKKOS_ENABLE_HPX_ASYNC_DISPATCH") + endif +endif + # Add Architecture flags. ifeq ($(KOKKOS_INTERNAL_USE_ARCH_ARMV80), 1) @@ -908,7 +942,7 @@ ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) KOKKOS_INTERNAL_CUDA_ARCH_FLAG=--cuda-gpu-arch KOKKOS_CXXFLAGS += -x cuda else - $(error Makefile.kokkos: CUDA is enabled but the compiler is neither NVCC nor Clang) + $(error Makefile.kokkos: CUDA is enabled but the compiler is neither NVCC nor Clang (got version string $(KOKKOS_CXX_VERSION)) ) endif ifeq ($(KOKKOS_INTERNAL_USE_ARCH_KEPLER30), 1) @@ -1058,10 +1092,18 @@ endif ifneq ($(KOKKOS_CMAKE), yes) KOKKOS_CXXFLAGS += -I$(CUDA_PATH)/include endif - KOKKOS_LDFLAGS += -L$(CUDA_PATH)/lib64 - KOKKOS_CXXLDFLAGS += -L$(CUDA_PATH)/lib64 + ifeq ($(call kokkos_path_exists,$(CUDA_PATH)/lib64), 1) + KOKKOS_LDFLAGS += -L$(CUDA_PATH)/lib64 + KOKKOS_CXXLDFLAGS += -L$(CUDA_PATH)/lib64 + KOKKOS_TPL_LIBRARY_DIRS += $(CUDA_PATH)/lib64 + else ifeq ($(call kokkos_path_exists,$(CUDA_PATH)/lib), 1) + KOKKOS_LDFLAGS += -L$(CUDA_PATH)/lib + KOKKOS_CXXLDFLAGS += -L$(CUDA_PATH)/lib + KOKKOS_TPL_LIBRARY_DIRS += $(CUDA_PATH)/lib + else + $(error Can't find CUDA library directory: no lib64 or lib directory in $(CUDA_PATH)) + endif KOKKOS_TPL_INCLUDE_DIRS += $(CUDA_PATH)/include - KOKKOS_TPL_LIBRARY_DIRS += $(CUDA_PATH)/lib64 ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1) KOKKOS_CXXFLAGS += --cuda-path=$(CUDA_PATH) endif @@ -1124,6 +1166,33 @@ ifeq ($(KOKKOS_INTERNAL_USE_QTHREADS), 1) KOKKOS_TPL_LIBRARY_NAMES += qthread endif +ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1) + KOKKOS_SRC += $(wildcard $(KOKKOS_PATH)/core/src/HPX/*.cpp) + KOKKOS_HEADERS += $(wildcard $(KOKKOS_PATH)/core/src/HPX/*.hpp) + ifneq ($(HPX_PATH),) + ifeq ($(KOKKOS_INTERNAL_ENABLE_DEBUG), 1) + KOKKOS_CXXFLAGS += $(shell PKG_CONFIG_PATH=$(HPX_PATH)/lib64/pkgconfig pkg-config --cflags hpx_application_debug) + KOKKOS_CXXLDFLAGS += $(shell PKG_CONFIG_PATH=$(HPX_PATH)/lib64/pkgconfig pkg-config --libs hpx_application_debug) + KOKKOS_LDFLAGS += $(shell PKG_CONFIG_PATH=$(HPX_PATH)/lib64/pkgconfig pkg-config --libs hpx_application_debug) + else + KOKKOS_CXXFLAGS += $(shell PKG_CONFIG_PATH=$(HPX_PATH)/lib64/pkgconfig pkg-config --cflags hpx_application) + KOKKOS_CXXLDFLAGS += $(shell PKG_CONFIG_PATH=$(HPX_PATH)/lib64/pkgconfig pkg-config --libs hpx_application) + KOKKOS_LDFLAGS += $(shell PKG_CONFIG_PATH=$(HPX_PATH)/lib64/pkgconfig pkg-config --libs hpx_application) + endif + else + ifeq ($(KOKKOS_INTERNAL_ENABLE_DEBUG), 1) + KOKKOS_CXXFLAGS += $(shell pkg-config --cflags hpx_application_debug) + KOKKOS_CXXLDFLAGS += $(shell pkg-config --libs hpx_application_debug) + KOKKOS_LDFLAGS += $(shell pkg-config --libs hpx_application_debug) + else + KOKKOS_CXXFLAGS += $(shell pkg-config --cflags hpx_application) + KOKKOS_CXXLDFLAGS += $(shell pkg-config --libs hpx_application) + KOKKOS_LDFLAGS += $(shell pkg-config --libs hpx_application) + endif + endif + KOKKOS_TPL_LIBRARY_NAMES += hpx +endif + # Explicitly set the GCC Toolchain for Clang. ifeq ($(KOKKOS_INTERNAL_COMPILER_CLANG), 1) KOKKOS_INTERNAL_GCC_PATH = $(shell which g++) diff --git a/lib/kokkos/Makefile.targets b/lib/kokkos/Makefile.targets index 44da1e082a..e7d5a3c907 100644 --- a/lib/kokkos/Makefile.targets +++ b/lib/kokkos/Makefile.targets @@ -30,6 +30,8 @@ Kokkos_SharedAlloc.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/impl/Kokkos_ $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/impl/Kokkos_SharedAlloc.cpp Kokkos_MemoryPool.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/impl/Kokkos_MemoryPool.cpp $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/impl/Kokkos_MemoryPool.cpp +Kokkos_HostSpace_deepcopy.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/impl/Kokkos_HostSpace_deepcopy.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/impl/Kokkos_HostSpace_deepcopy.cpp ifeq ($(KOKKOS_INTERNAL_USE_SERIAL), 1) ifeq ($(KOKKOS_INTERNAL_ENABLE_ETI), 1) @@ -38,8 +40,8 @@ endif endif ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) -Kokkos_Cuda_Impl.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/Cuda/Kokkos_Cuda_Impl.cpp - $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/Cuda/Kokkos_Cuda_Impl.cpp +Kokkos_Cuda_Instance.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/Cuda/Kokkos_Cuda_Instance.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/Cuda/Kokkos_Cuda_Instance.cpp Kokkos_CudaSpace.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/Cuda/Kokkos_CudaSpace.cpp $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/Cuda/Kokkos_CudaSpace.cpp Kokkos_Cuda_Task.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/Cuda/Kokkos_Cuda_Task.cpp @@ -92,6 +94,13 @@ ifeq ($(KOKKOS_INTERNAL_ENABLE_ETI), 1) endif endif +ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1) +Kokkos_HPX.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/HPX/Kokkos_HPX.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/HPX/Kokkos_HPX.cpp +Kokkos_HPX_Task.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/HPX/Kokkos_HPX_Task.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/HPX/Kokkos_HPX_Task.cpp +endif + ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1) Kokkos_OpenMPTarget_Exec.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_PATH)/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.cpp $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_PATH)/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Exec.cpp diff --git a/lib/kokkos/algorithms/cmake/Dependencies.cmake b/lib/kokkos/algorithms/cmake/Dependencies.cmake index c36b62523f..1b41310681 100644 --- a/lib/kokkos/algorithms/cmake/Dependencies.cmake +++ b/lib/kokkos/algorithms/cmake/Dependencies.cmake @@ -1,5 +1,5 @@ TRIBITS_PACKAGE_DEFINE_DEPENDENCIES( LIB_REQUIRED_PACKAGES KokkosCore KokkosContainers - LIB_OPTIONAL_TPLS Pthread CUDA HWLOC + LIB_OPTIONAL_TPLS Pthread CUDA HWLOC HPX TEST_OPTIONAL_TPLS CUSPARSE ) diff --git a/lib/kokkos/algorithms/src/Kokkos_Sort.hpp b/lib/kokkos/algorithms/src/Kokkos_Sort.hpp index 8bdd876723..7fb8505fe5 100644 --- a/lib/kokkos/algorithms/src/Kokkos_Sort.hpp +++ b/lib/kokkos/algorithms/src/Kokkos_Sort.hpp @@ -328,6 +328,8 @@ public: parallel_for("Kokkos::Sort::Copy", Kokkos::RangePolicy(0,len),functor); } + + Kokkos::fence(); } template diff --git a/lib/kokkos/algorithms/unit_tests/CMakeLists.txt b/lib/kokkos/algorithms/unit_tests/CMakeLists.txt index f5aa24e9be..e238b37c8e 100644 --- a/lib/kokkos/algorithms/unit_tests/CMakeLists.txt +++ b/lib/kokkos/algorithms/unit_tests/CMakeLists.txt @@ -42,6 +42,12 @@ IF(Kokkos_ENABLE_OpenMP) ) ENDIF() +IF(Kokkos_ENABLE_HPX) + LIST( APPEND SOURCES + TestHPX.cpp + ) +ENDIF() + IF(Kokkos_ENABLE_Serial) LIST( APPEND SOURCES TestSerial.cpp diff --git a/lib/kokkos/algorithms/unit_tests/Makefile b/lib/kokkos/algorithms/unit_tests/Makefile index b5848c451e..3c862d03dc 100644 --- a/lib/kokkos/algorithms/unit_tests/Makefile +++ b/lib/kokkos/algorithms/unit_tests/Makefile @@ -49,6 +49,12 @@ ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1) TEST_TARGETS += test-openmp endif +ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1) + OBJ_HPX = TestHPX.o UnitTestMain.o gtest-all.o + TARGETS += KokkosAlgorithms_UnitTest_HPX + TEST_TARGETS += test-hpx +endif + ifeq ($(KOKKOS_INTERNAL_USE_SERIAL), 1) OBJ_SERIAL = TestSerial.o UnitTestMain.o gtest-all.o TARGETS += KokkosAlgorithms_UnitTest_Serial @@ -67,6 +73,9 @@ KokkosAlgorithms_UnitTest_Threads: $(OBJ_THREADS) $(KOKKOS_LINK_DEPENDS) KokkosAlgorithms_UnitTest_OpenMP: $(OBJ_OPENMP) $(KOKKOS_LINK_DEPENDS) $(LINK) $(EXTRA_PATH) $(OBJ_OPENMP) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosAlgorithms_UnitTest_OpenMP +KokkosAlgorithms_UnitTest_HPX: $(OBJ_HPX) $(KOKKOS_LINK_DEPENDS) + $(LINK) $(EXTRA_PATH) $(OBJ_HPX) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosAlgorithms_UnitTest_HPX + KokkosAlgorithms_UnitTest_Serial: $(OBJ_SERIAL) $(KOKKOS_LINK_DEPENDS) $(LINK) $(EXTRA_PATH) $(OBJ_SERIAL) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosAlgorithms_UnitTest_Serial @@ -82,6 +91,9 @@ test-threads: KokkosAlgorithms_UnitTest_Threads test-openmp: KokkosAlgorithms_UnitTest_OpenMP ./KokkosAlgorithms_UnitTest_OpenMP +test-hpx: KokkosAlgorithms_UnitTest_HPX + ./KokkosAlgorithms_UnitTest_HPX + test-serial: KokkosAlgorithms_UnitTest_Serial ./KokkosAlgorithms_UnitTest_Serial diff --git a/lib/kokkos/algorithms/unit_tests/TestHPX.cpp b/lib/kokkos/algorithms/unit_tests/TestHPX.cpp new file mode 100644 index 0000000000..e5b7dbdb7a --- /dev/null +++ b/lib/kokkos/algorithms/unit_tests/TestHPX.cpp @@ -0,0 +1,96 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + + +#include +#ifdef KOKKOS_ENABLE_HPX + +#include +#include + +//---------------------------------------------------------------------------- +#include +#include +#include + +namespace Test { + +class hpx : public ::testing::Test { +protected: + static void SetUpTestCase() + { + std::cout << std::setprecision(5) << std::scientific; + } + + static void TearDownTestCase() + { + } +}; + +#define HPX_RANDOM_XORSHIFT64( num_draws ) \ + TEST_F( hpx, Random_XorShift64 ) { \ + Impl::test_random >(num_draws); \ + } + +#define HPX_RANDOM_XORSHIFT1024( num_draws ) \ + TEST_F( hpx, Random_XorShift1024 ) { \ + Impl::test_random >(num_draws); \ + } + +#define HPX_SORT_UNSIGNED( size ) \ + TEST_F( hpx, SortUnsigned ) { \ + Impl::test_sort< Kokkos::Experimental::HPX, unsigned >(size); \ + } + +HPX_RANDOM_XORSHIFT64( 10240000 ) +HPX_RANDOM_XORSHIFT1024( 10130144 ) +HPX_SORT_UNSIGNED(171) + +#undef HPX_RANDOM_XORSHIFT64 +#undef HPX_RANDOM_XORSHIFT1024 +#undef HPX_SORT_UNSIGNED +} // namespace test +#else +void KOKKOS_ALGORITHMS_UNITTESTS_TESTHPX_PREVENT_LINK_ERROR() {} +#endif + diff --git a/lib/kokkos/algorithms/unit_tests/TestSort.hpp b/lib/kokkos/algorithms/unit_tests/TestSort.hpp index e0c646c199..5fd7f09b50 100644 --- a/lib/kokkos/algorithms/unit_tests/TestSort.hpp +++ b/lib/kokkos/algorithms/unit_tests/TestSort.hpp @@ -225,9 +225,9 @@ void test_dynamic_view_sort(unsigned int n ) Kokkos::Random_XorShift64_Pool g(1931); Kokkos::fill_random(keys_view,g,Kokkos::Random_XorShift64_Pool::generator_type::MAX_URAND); - ExecutionSpace::fence(); + ExecutionSpace().fence(); Kokkos::deep_copy(keys,keys_view); - //ExecutionSpace::fence(); + //ExecutionSpace().fence(); double sum_before = 0.0; double sum_after = 0.0; @@ -237,9 +237,9 @@ void test_dynamic_view_sort(unsigned int n ) Kokkos::sort(keys, 0 /* begin */ , n /* end */ ); - ExecutionSpace::fence(); // Need this fence to prevent BusError with Cuda + ExecutionSpace().fence(); // Need this fence to prevent BusError with Cuda Kokkos::deep_copy( keys_view , keys ); - //ExecutionSpace::fence(); + //ExecutionSpace().fence(); Kokkos::parallel_reduce(n,sum(keys_view),sum_after); Kokkos::parallel_reduce(n-1,is_sorted_struct(keys_view),sort_fails); diff --git a/lib/kokkos/cmake/kokkos_build.cmake b/lib/kokkos/cmake/kokkos_build.cmake index 8178483d01..f9b995baae 100644 --- a/lib/kokkos/cmake/kokkos_build.cmake +++ b/lib/kokkos/cmake/kokkos_build.cmake @@ -76,8 +76,20 @@ IF(KOKKOS_SEPARATE_LIBS) ) foreach(lib IN LISTS KOKKOS_TPL_LIBRARY_NAMES) - if ("${lib}" STREQUAL "cuda") + if (("${lib}" STREQUAL "cuda") AND (NOT "${CMAKE_CXX_COMPILER_ID}" STREQUAL "Clang")) set(LIB_cuda "-lcuda") + elseif ("${lib}" STREQUAL "hpx") + find_package(HPX REQUIRED) + if(${HPX_FOUND}) + target_link_libraries(kokkoscore PUBLIC ${HPX_LIBRARIES}) + target_link_libraries(kokkoscontainers PUBLIC ${HPX_LIBRARIES}) + target_link_libraries(kokkosalgorithms PUBLIC ${HPX_LIBRARIES}) + target_include_directories(kokkoscore PUBLIC ${HPX_INCLUDE_DIRS}) + target_include_directories(kokkoscontainers PUBLIC ${HPX_INCLUDE_DIRS}) + target_include_directories(kokkosalgorithms PUBLIC ${HPX_INCLUDE_DIRS}) + else() + message(ERROR "HPX not found. Check the value of HPX_DIR (= ${HPX_DIR}) or CMAKE_PREFIX_PATH (= ${CMAKE_PREFIX_PATH}).") + endif() else() find_library(LIB_${lib} ${lib} PATHS ${KOKKOS_TPL_LIBRARY_DIRS}) endif() @@ -158,8 +170,16 @@ ELSE() ) foreach(lib IN LISTS KOKKOS_TPL_LIBRARY_NAMES) - if ("${lib}" STREQUAL "cuda") + if (("${lib}" STREQUAL "cuda") AND (NOT "${CMAKE_CXX_COMPILER_ID}" STREQUAL "Clang")) set(LIB_cuda "-lcuda") + elseif ("${lib}" STREQUAL "hpx") + find_package(HPX REQUIRED) + if(${HPX_FOUND}) + target_link_libraries(kokkos PUBLIC ${HPX_LIBRARIES}) + target_include_directories(kokkos PUBLIC ${HPX_INCLUDE_DIRS}) + else() + message(ERROR "HPX not found. Check the value of HPX_DIR (= ${HPX_DIR}) or CMAKE_PREFIX_PATH (= ${CMAKE_PREFIX_PATH}).") + endif() else() find_library(LIB_${lib} ${lib} PATHS ${KOKKOS_TPL_LIBRARY_DIRS}) endif() diff --git a/lib/kokkos/cmake/kokkos_functions.cmake b/lib/kokkos/cmake/kokkos_functions.cmake index bc490115af..616618753b 100644 --- a/lib/kokkos/cmake/kokkos_functions.cmake +++ b/lib/kokkos/cmake/kokkos_functions.cmake @@ -95,7 +95,7 @@ function(set_kokkos_cxx_compiler) message(FATAL_ERROR "Compiling CUDA code directly with Clang requires version 4.0.0 or higher.") endif() elseif(NOT INTERNAL_CXX_COMPILER_ID STREQUAL NVIDIA) - message(FATAL_ERROR "Invalid compiler for CUDA. The compiler must be nvcc_wrapper or Clang.") + message(FATAL_ERROR "Invalid compiler for CUDA. The compiler must be nvcc_wrapper or Clang, but compiler ID was ${INTERNAL_CXX_COMPILER_ID}") endif() endif() diff --git a/lib/kokkos/cmake/kokkos_options.cmake b/lib/kokkos/cmake/kokkos_options.cmake index be494e5df0..e730a94664 100644 --- a/lib/kokkos/cmake/kokkos_options.cmake +++ b/lib/kokkos/cmake/kokkos_options.cmake @@ -14,6 +14,7 @@ list(APPEND KOKKOS_INTERNAL_ENABLE_OPTIONS_LIST OpenMP Pthread Qthread + HPX Cuda ROCm HWLOC @@ -23,6 +24,7 @@ list(APPEND KOKKOS_INTERNAL_ENABLE_OPTIONS_LIST Cuda_Relocatable_Device_Code Cuda_UVM Cuda_LDG_Intrinsic + HPX_ASYNC_DISPATCH Debug Debug_DualView_Modify_Check Debug_Bounds_Check @@ -116,6 +118,7 @@ list(APPEND KOKKOS_DEVICES_LIST OpenMP # OpenMP Pthread # pthread Qthreads # qthreads + HPX # HPX Serial # serial ROCm # Relocatable device code ) @@ -173,6 +176,19 @@ set(KOKKOS_INTERNAL_RELOCATABLE_DEVICE_CODE rdc) set(KOKKOS_INTERNAL_LAMBDA enable_lambda) +#------------------------------------------------------------------------------- +# List of possible Options for HPX +#------------------------------------------------------------------------------- +# From Makefile.kokkos: Options: enable_async_dispatch +set(KOKKOS_HPX_OPTIONS_LIST) +list(APPEND KOKKOS_HPX_OPTIONS_LIST + ASYNC_DISPATCH # enable_async_dispatch + ) + +# Map of cmake variables to Makefile variables +set(KOKKOS_INTERNAL_ENABLE_ASYNC_DISPATCH enable_async_dispatch) + + #------------------------------------------------------------------------------- #------------------------------- Create doc strings ---------------------------- #------------------------------------------------------------------------------- @@ -202,6 +218,11 @@ set(KOKKOS_SEPARATE_LIBS OFF CACHE BOOL "OFF = kokkos. ON = kokkoscore, kokkosc # Qthreads options. set(KOKKOS_QTHREADS_DIR "" CACHE PATH "Location of Qthreads library.") +# HPX options. +set(KOKKOS_HPX_DIR "" CACHE PATH "Location of HPX library.") + +# Whether to build separate libraries or now +set(KOKKOS_SEPARATE_TESTS OFF CACHE BOOL "Provide unit test targets with finer granularity.") #------------------------------------------------------------------------------- #------------------------------- KOKKOS_DEVICES -------------------------------- @@ -215,6 +236,11 @@ IF(Trilinos_ENABLE_Kokkos) ELSE() set_kokkos_default_default(QTHREADS OFF) ENDIF() + IF(TPL_ENABLE_HPX) + set_kokkos_default_default(HPX ON) + ELSE() + set_kokkos_default_default(HPX OFF) + ENDIF() IF(Trilinos_ENABLE_OpenMP) set_kokkos_default_default(OPENMP ${Trilinos_ENABLE_OpenMP}) ELSE() @@ -231,6 +257,7 @@ ELSE() set_kokkos_default_default(OPENMP OFF) set_kokkos_default_default(PTHREAD OFF) set_kokkos_default_default(QTHREAD OFF) + set_kokkos_default_default(HPX OFF) set_kokkos_default_default(CUDA OFF) set_kokkos_default_default(ROCM OFF) ENDIF() @@ -241,6 +268,7 @@ set(KOKKOS_ENABLE_SERIAL ${KOKKOS_INTERNAL_ENABLE_SERIAL_DEFAULT} CACHE BOOL "Wh set(KOKKOS_ENABLE_OPENMP ${KOKKOS_INTERNAL_ENABLE_OPENMP_DEFAULT} CACHE BOOL "Enable OpenMP support in Kokkos." FORCE) set(KOKKOS_ENABLE_PTHREAD ${KOKKOS_INTERNAL_ENABLE_PTHREAD_DEFAULT} CACHE BOOL "Enable Pthread support in Kokkos.") set(KOKKOS_ENABLE_QTHREADS ${KOKKOS_INTERNAL_ENABLE_QTHREADS_DEFAULT} CACHE BOOL "Enable Qthreads support in Kokkos.") +set(KOKKOS_ENABLE_HPX ${KOKKOS_INTERNAL_ENABLE_HPX_DEFAULT} CACHE BOOL "Enable HPX support in Kokkos.") set(KOKKOS_ENABLE_CUDA ${KOKKOS_INTERNAL_ENABLE_CUDA_DEFAULT} CACHE BOOL "Enable CUDA support in Kokkos.") set(KOKKOS_ENABLE_ROCM ${KOKKOS_INTERNAL_ENABLE_ROCM_DEFAULT} CACHE BOOL "Enable ROCm support in Kokkos.") @@ -343,6 +371,18 @@ set(KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE ${KOKKOS_INTERNAL_ENABLE_CUDA_REL set(KOKKOS_ENABLE_CUDA_LAMBDA ${KOKKOS_INTERNAL_ENABLE_CUDA_LAMBDA_DEFAULT} CACHE BOOL "Enable lambdas for CUDA. (cuda option)") +#------------------------------------------------------------------------------- +#------------------------------- KOKKOS_HPX_OPTIONS ---------------------------- +#------------------------------------------------------------------------------- + +# HPX options. +# Set Defaults +set_kokkos_default_default(HPX_ASYNC_DISPATCH OFF) + +# Set actual options +set(KOKKOS_ENABLE_HPX_ASYNC_DISPATCH ${KOKKOS_INTERNAL_ENABLE_HPX_ASYNC_DISPATCH_DEFAULT} CACHE BOOL "Enable HPX async dispatch.") + + #------------------------------------------------------------------------------- #----------------------- HOST ARCH AND LEGACY TRIBITS -------------------------- #------------------------------------------------------------------------------- @@ -376,4 +416,3 @@ foreach(opt ${KOKKOS_INTERNAL_ENABLE_OPTIONS_LIST}) SET(Kokkos_ENABLE_${opt} ${KOKKOS_ENABLE_${OPT}} CACHE BOOL "CamelCase Compatibility setting for KOKKOS_ENABLE_${OPT}") ENDIF() endforeach() - diff --git a/lib/kokkos/cmake/kokkos_settings.cmake b/lib/kokkos/cmake/kokkos_settings.cmake index 387ced6d52..2c622d0de9 100644 --- a/lib/kokkos/cmake/kokkos_settings.cmake +++ b/lib/kokkos/cmake/kokkos_settings.cmake @@ -198,6 +198,8 @@ if(KOKKOS_CMAKE_VERBOSE) message(STATUS " Host Parallel: Pthread") elseif(KOKKOS_ENABLE_QTHREADS) message(STATUS " Host Parallel: Qthreads") + elseif(KOKKOS_ENABLE_HPX) + message(STATUS " Host Parallel: HPX") else() message(STATUS " Host Parallel: None") endif() @@ -244,6 +246,10 @@ if(KOKKOS_CMAKE_VERBOSE) message(STATUS " KOKKOS_MEMKIND_DIR: ${KOKKOS_MEMKIND_DIR}") endif() + if(KOKKOS_HPX_DIR) + message(STATUS " KOKKOS_HPX_DIR: ${KOKKOS_HPX_DIR}") + endif() + message(STATUS "") message(STATUS "Final kokkos settings variable:") message(STATUS " ${KOKKOS_SETTINGS}") diff --git a/lib/kokkos/cmake/tribits.cmake b/lib/kokkos/cmake/tribits.cmake index f8eebc29f8..1f467f0662 100644 --- a/lib/kokkos/cmake/tribits.cmake +++ b/lib/kokkos/cmake/tribits.cmake @@ -9,6 +9,10 @@ IF(NOT DEFINED ${PROJECT_NAME}_ENABLE_OpenMP) SET(${PROJECT_NAME}_ENABLE_OpenMP OFF) ENDIF() +IF(NOT DEFINED ${PROJECT_NAME}_ENABLE_HPX) + SET(${PROJECT_NAME}_ENABLE_HPX OFF) +ENDIF() + IF(NOT DEFINED ${PROJECT_NAME}_ENABLE_DEBUG) SET(${PROJECT_NAME}_ENABLE_DEBUG OFF) ENDIF() @@ -309,6 +313,10 @@ ENDFUNCTION() FUNCTION(TRIBITS_TPL_TENTATIVELY_ENABLE) ENDFUNCTION() +FUNCTION(TRIBITS_ADD_ADVANCED_TEST) + # TODO Write this +ENDFUNCTION() + FUNCTION(TRIBITS_ADD_EXECUTABLE_AND_TEST EXE_NAME) SET(options STANDARD_PASS_OUTPUT WILL_FAIL) diff --git a/lib/kokkos/containers/cmake/Dependencies.cmake b/lib/kokkos/containers/cmake/Dependencies.cmake index 1d71d8af34..5e29157369 100644 --- a/lib/kokkos/containers/cmake/Dependencies.cmake +++ b/lib/kokkos/containers/cmake/Dependencies.cmake @@ -1,5 +1,5 @@ TRIBITS_PACKAGE_DEFINE_DEPENDENCIES( LIB_REQUIRED_PACKAGES KokkosCore - LIB_OPTIONAL_TPLS Pthread CUDA HWLOC + LIB_OPTIONAL_TPLS Pthread CUDA HWLOC HPX TEST_OPTIONAL_TPLS CUSPARSE ) diff --git a/lib/kokkos/containers/performance_tests/CMakeLists.txt b/lib/kokkos/containers/performance_tests/CMakeLists.txt index 1203a8bd81..3c6584bc34 100644 --- a/lib/kokkos/containers/performance_tests/CMakeLists.txt +++ b/lib/kokkos/containers/performance_tests/CMakeLists.txt @@ -24,6 +24,10 @@ IF(Kokkos_ENABLE_OpenMP) LIST( APPEND SOURCES TestOpenMP.cpp) ENDIF() +IF(Kokkos_ENABLE_HPX) + LIST( APPEND SOURCES TestHPX.cpp) +ENDIF() + # Per #374, we always want to build this test, but we only want to run # it as a PERFORMANCE test. That's why we separate building the test # from running the test. diff --git a/lib/kokkos/containers/performance_tests/Makefile b/lib/kokkos/containers/performance_tests/Makefile index ebed75ccd6..f309a220d0 100644 --- a/lib/kokkos/containers/performance_tests/Makefile +++ b/lib/kokkos/containers/performance_tests/Makefile @@ -49,6 +49,12 @@ ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1) TEST_TARGETS += test-openmp endif +ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1) + OBJ_HPX = TestHPX.o TestMain.o gtest-all.o + TARGETS += KokkosContainers_PerformanceTest_HPX + TEST_TARGETS += test-hpx +endif + KokkosContainers_PerformanceTest_Cuda: $(OBJ_CUDA) $(KOKKOS_LINK_DEPENDS) $(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_CUDA) $(KOKKOS_LIBS) $(LIB) -o KokkosContainers_PerformanceTest_Cuda @@ -61,6 +67,9 @@ KokkosContainers_PerformanceTest_Threads: $(OBJ_THREADS) $(KOKKOS_LINK_DEPENDS) KokkosContainers_PerformanceTest_OpenMP: $(OBJ_OPENMP) $(KOKKOS_LINK_DEPENDS) $(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_OPENMP) $(KOKKOS_LIBS) $(LIB) -o KokkosContainers_PerformanceTest_OpenMP +KokkosContainers_PerformanceTest_HPX: $(OBJ_HPX) $(KOKKOS_LINK_DEPENDS) + $(LINK) $(KOKKOS_LDFLAGS) $(LDFLAGS) $(EXTRA_PATH) $(OBJ_HPX) $(KOKKOS_LIBS) $(LIB) -o KokkosContainers_PerformanceTest_HPX + test-cuda: KokkosContainers_PerformanceTest_Cuda ./KokkosContainers_PerformanceTest_Cuda @@ -73,6 +82,9 @@ test-threads: KokkosContainers_PerformanceTest_Threads test-openmp: KokkosContainers_PerformanceTest_OpenMP ./KokkosContainers_PerformanceTest_OpenMP +test-hpx: KokkosContainers_PerformanceTest_HPX + ./KokkosContainers_PerformanceTest_HPX + build_all: $(TARGETS) test: $(TEST_TARGETS) diff --git a/lib/kokkos/containers/performance_tests/TestDynRankView.hpp b/lib/kokkos/containers/performance_tests/TestDynRankView.hpp index 0d2fae32a3..db6274e057 100644 --- a/lib/kokkos/containers/performance_tests/TestDynRankView.hpp +++ b/lib/kokkos/containers/performance_tests/TestDynRankView.hpp @@ -197,7 +197,7 @@ void test_dynrankview_op_perf( const int par_size ) timer.reset(); Kokkos::RangePolicy policy(0,par_size); Kokkos::parallel_for( policy , FunctorType(testview) ); - DeviceType::fence(); + DeviceType().fence(); elapsed_time_view = timer.seconds(); std::cout << " View time (init only): " << elapsed_time_view << std::endl; @@ -205,7 +205,7 @@ void test_dynrankview_op_perf( const int par_size ) timer.reset(); Kokkos::View sumview("sumview",par_size); Kokkos::parallel_for( policy , typename FunctorType::SumComputationTest(testview, sumview) ); - DeviceType::fence(); + DeviceType().fence(); elapsed_time_compview = timer.seconds(); std::cout << " View sum computation time: " << elapsed_time_view << std::endl; @@ -215,7 +215,7 @@ void test_dynrankview_op_perf( const int par_size ) timer.reset(); Kokkos::parallel_for( policy , FunctorStrideType(teststrideview) ); - DeviceType::fence(); + DeviceType().fence(); elapsed_time_strideview = timer.seconds(); std::cout << " Strided View time (init only): " << elapsed_time_strideview << std::endl; } @@ -226,7 +226,7 @@ void test_dynrankview_op_perf( const int par_size ) timer.reset(); Kokkos::RangePolicy policy(0,par_size); Kokkos::parallel_for( policy , FunctorType(testview) ); - DeviceType::fence(); + DeviceType().fence(); elapsed_time_view_rank7 = timer.seconds(); std::cout << " View Rank7 time (init only): " << elapsed_time_view_rank7 << std::endl; } @@ -237,14 +237,14 @@ void test_dynrankview_op_perf( const int par_size ) timer.reset(); Kokkos::RangePolicy policy(0,par_size); Kokkos::parallel_for( policy , FunctorType(testdrview) ); - DeviceType::fence(); + DeviceType().fence(); elapsed_time_drview = timer.seconds(); std::cout << " DynRankView time (init only): " << elapsed_time_drview << std::endl; timer.reset(); Kokkos::DynRankView sumview("sumview",par_size); Kokkos::parallel_for( policy , typename FunctorType::SumComputationTest(testdrview, sumview) ); - DeviceType::fence(); + DeviceType().fence(); elapsed_time_compdrview = timer.seconds(); std::cout << " DynRankView sum computation time: " << elapsed_time_compdrview << std::endl; diff --git a/lib/kokkos/containers/performance_tests/TestGlobal2LocalIds.hpp b/lib/kokkos/containers/performance_tests/TestGlobal2LocalIds.hpp index dcaca776be..98997b3239 100644 --- a/lib/kokkos/containers/performance_tests/TestGlobal2LocalIds.hpp +++ b/lib/kokkos/containers/performance_tests/TestGlobal2LocalIds.hpp @@ -192,7 +192,7 @@ void test_global_to_local_ids(unsigned num_ids) { generate_ids gen(local_2_global); } - Device::fence(); + Device().fence(); // generate elasped_time = timer.seconds(); std::cout << elasped_time << ", "; @@ -201,7 +201,7 @@ void test_global_to_local_ids(unsigned num_ids) { fill_map fill(global_2_local, local_2_global); } - Device::fence(); + Device().fence(); // fill elasped_time = timer.seconds(); @@ -214,7 +214,7 @@ void test_global_to_local_ids(unsigned num_ids) { find_test find(global_2_local, local_2_global,num_errors); } - Device::fence(); + Device().fence(); // find elasped_time = timer.seconds(); diff --git a/lib/kokkos/containers/performance_tests/TestHPX.cpp b/lib/kokkos/containers/performance_tests/TestHPX.cpp new file mode 100644 index 0000000000..0f43377cee --- /dev/null +++ b/lib/kokkos/containers/performance_tests/TestHPX.cpp @@ -0,0 +1,130 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#if defined( KOKKOS_ENABLE_HPX ) + +#include + +#include + +#include + +#include +#include + +#include +#include + +#include +#include +#include +#include + + +namespace Performance { + +class hpx : public ::testing::Test { +protected: + static void SetUpTestCase() + { + std::cout << std::setprecision(5) << std::scientific; + + Kokkos::initialize(); + Kokkos::print_configuration( std::cout ); + } + + static void TearDownTestCase() + { + Kokkos::finalize(); + } +}; + +TEST_F( hpx, dynrankview_perf ) +{ + std::cout << "HPX" << std::endl; + std::cout << " DynRankView vs View: Initialization Only " << std::endl; + test_dynrankview_op_perf( 8192 ); +} + +TEST_F( hpx, global_2_local) +{ + std::cout << "HPX" << std::endl; + std::cout << "size, create, generate, fill, find" << std::endl; + for (unsigned i=Performance::begin_id_size; i<=Performance::end_id_size; i *= Performance::id_step) + test_global_to_local_ids(i); +} + +TEST_F( hpx, unordered_map_performance_near) +{ + unsigned num_hpx = 4; + std::ostringstream base_file_name; + base_file_name << "hpx-" << num_hpx << "-near"; + Perf::run_performance_tests(base_file_name.str()); +} + +TEST_F( hpx, unordered_map_performance_far) +{ + unsigned num_hpx = 4; + std::ostringstream base_file_name; + base_file_name << "hpx-" << num_hpx << "-far"; + Perf::run_performance_tests(base_file_name.str()); +} + +TEST_F( hpx, scatter_view) +{ + std::cout << "ScatterView data-duplicated test:\n"; + Perf::test_scatter_view(10, 1000 * 1000); +//std::cout << "ScatterView atomics test:\n"; +//Perf::test_scatter_view(10, 1000 * 1000); +} + +} // namespace test +#else +void KOKKOS_CONTAINERS_PERFORMANCE_TESTS_TESTHPX_PREVENT_EMPTY_LINK_ERROR() {} +#endif + diff --git a/lib/kokkos/containers/performance_tests/TestScatterView.hpp b/lib/kokkos/containers/performance_tests/TestScatterView.hpp index 03129d2b09..bd9121bb82 100644 --- a/lib/kokkos/containers/performance_tests/TestScatterView.hpp +++ b/lib/kokkos/containers/performance_tests/TestScatterView.hpp @@ -83,6 +83,7 @@ void test_scatter_view(int m, int n) for (int k = 0; k < m; ++k) { Kokkos::parallel_for(policy, f2, "hand_coded_duplicate_scatter_view_test"); } + Kokkos::fence(); auto t = timer.seconds(); std::cout << "hand-coded test took " << t << " seconds\n"; } @@ -101,6 +102,7 @@ void test_scatter_view(int m, int n) for (int k = 0; k < m; ++k) { Kokkos::parallel_for(policy, f, "scatter_view_test"); } + Kokkos::fence(); auto t = timer.seconds(); std::cout << "test took " << t << " seconds\n"; } diff --git a/lib/kokkos/containers/performance_tests/TestUnorderedMapPerformance.hpp b/lib/kokkos/containers/performance_tests/TestUnorderedMapPerformance.hpp index e8734b259d..8d09281ed3 100644 --- a/lib/kokkos/containers/performance_tests/TestUnorderedMapPerformance.hpp +++ b/lib/kokkos/containers/performance_tests/TestUnorderedMapPerformance.hpp @@ -108,7 +108,7 @@ struct UnorderedMapTest std::cout << std::setprecision(2) << std::fixed << std::setw(5) << (1e9*(seconds/(inserts))) << "; " << std::flush; histogram.calculate(); - Device::fence(); + Device().fence(); } void print(std::ostream & metrics_out, std::ostream & length_out, std::ostream & distance_out, std::ostream & block_distance_out) @@ -236,7 +236,7 @@ void run_performance_tests(std::string const & base_file_name) uint32_t inserts = static_cast(test_ratios[j]*(capacity)); std::cout << capacity << std::flush; UnorderedMapTest test(capacity, inserts*collisions[i], collisions[i]); - Device::fence(); + Device().fence(); test.print(metrics_out, length_out, distance_out, block_distance_out); } std::cout << "\b\b " << std::endl; diff --git a/lib/kokkos/containers/src/Kokkos_Bitset.hpp b/lib/kokkos/containers/src/Kokkos_Bitset.hpp index bfe8080f3b..4d78430fc6 100644 --- a/lib/kokkos/containers/src/Kokkos_Bitset.hpp +++ b/lib/kokkos/containers/src/Kokkos_Bitset.hpp @@ -107,22 +107,20 @@ public: } } - /// assignment - Bitset & operator = (Bitset const & rhs) - { - this->m_size = rhs.m_size; - this->m_last_block_mask = rhs.m_last_block_mask; - this->m_blocks = rhs.m_blocks; + KOKKOS_INLINE_FUNCTION + Bitset (const Bitset&) = default; - return *this; - } + KOKKOS_INLINE_FUNCTION + Bitset& operator= (const Bitset&) = default; - /// copy constructor - Bitset( Bitset const & rhs) - : m_size( rhs.m_size ) - , m_last_block_mask( rhs.m_last_block_mask ) - , m_blocks( rhs.m_blocks ) - {} + KOKKOS_INLINE_FUNCTION + Bitset (Bitset&&) = default; + + KOKKOS_INLINE_FUNCTION + Bitset& operator= (Bitset&&) = default; + + KOKKOS_INLINE_FUNCTION + ~Bitset () = default; /// number of bits in the set /// can be call from the host or the device diff --git a/lib/kokkos/containers/src/Kokkos_DualView.hpp b/lib/kokkos/containers/src/Kokkos_DualView.hpp index f6631a4149..d9b14d67a2 100644 --- a/lib/kokkos/containers/src/Kokkos_DualView.hpp +++ b/lib/kokkos/containers/src/Kokkos_DualView.hpp @@ -484,8 +484,8 @@ public: } } if(std::is_same::value) { - t_dev::execution_space::fence(); - t_host::execution_space::fence(); + typename t_dev::execution_space().fence(); + typename t_host::execution_space().fence(); } } diff --git a/lib/kokkos/containers/src/Kokkos_DynRankView.hpp b/lib/kokkos/containers/src/Kokkos_DynRankView.hpp index 3f284e6a8d..d1e6704a57 100644 --- a/lib/kokkos/containers/src/Kokkos_DynRankView.hpp +++ b/lib/kokkos/containers/src/Kokkos_DynRankView.hpp @@ -75,7 +75,7 @@ struct DynRankDimTraits { , const size_t N4 , const size_t N5 , const size_t N6 - , const size_t N7 ) + , const size_t /* N7 */) { return ( (N6 == unspecified && N5 == unspecified && N4 == unspecified && N3 == unspecified && N2 == unspecified && N1 == unspecified && N0 == unspecified) ? 0 @@ -106,7 +106,7 @@ struct DynRankDimTraits { // Extra overload to match that for specialize types v2 template KOKKOS_INLINE_FUNCTION - static size_t computeRank( const Kokkos::Impl::ViewCtorProp& prop, const Layout& layout ) + static size_t computeRank( const Kokkos::Impl::ViewCtorProp& /* prop */, const Layout& layout ) { return computeRank(layout); } @@ -155,7 +155,7 @@ struct DynRankDimTraits { // Extra overload to match that for specialize types template KOKKOS_INLINE_FUNCTION - static typename std::enable_if< (std::is_same::value || std::is_same::value || std::is_same::value) , typename Traits::array_layout >::type createLayout( const Kokkos::Impl::ViewCtorProp& prop, const typename Traits::array_layout& layout ) + static typename std::enable_if< (std::is_same::value || std::is_same::value || std::is_same::value) , typename Traits::array_layout >::type createLayout( const Kokkos::Impl::ViewCtorProp& /* prop */, const typename Traits::array_layout& layout ) { return createLayout( layout ); } @@ -655,7 +655,7 @@ public: const size_t dim_scalar = m_map.dimension_scalar(); const size_t bytes = this->span() / dim_scalar; - typedef Kokkos::View > tmp_view_type; + typedef Kokkos::View > tmp_view_type; tmp_view_type rankone_view(this->data(), bytes, dim_scalar); return rankone_view(i0); } @@ -1060,7 +1060,7 @@ public: } // Copy the input allocation properties with possibly defaulted properties - alloc_prop prop( arg_prop ); + alloc_prop prop_copy( arg_prop ); //------------------------------------------------------------ #if defined( KOKKOS_ENABLE_CUDA ) @@ -1070,18 +1070,18 @@ public: // Fence using the trait's executon space (which will be Kokkos::Cuda) // to avoid incomplete type errors from usng Kokkos::Cuda directly. if ( std::is_same< Kokkos::CudaUVMSpace , typename traits::device_type::memory_space >::value ) { - traits::device_type::memory_space::execution_space::fence(); + typename traits::device_type::memory_space::execution_space().fence(); } #endif //------------------------------------------------------------ Kokkos::Impl::SharedAllocationRecord<> * - record = m_map.allocate_shared( prop , Impl::DynRankDimTraits::template createLayout(arg_prop, arg_layout) ); + record = m_map.allocate_shared( prop_copy, Impl::DynRankDimTraits::template createLayout(arg_prop, arg_layout) ); //------------------------------------------------------------ #if defined( KOKKOS_ENABLE_CUDA ) if ( std::is_same< Kokkos::CudaUVMSpace , typename traits::device_type::memory_space >::value ) { - traits::device_type::memory_space::execution_space::fence(); + typename traits::device_type::memory_space::execution_space().fence(); } #endif //------------------------------------------------------------ @@ -1609,7 +1609,7 @@ struct DynRankViewFill { closure.execute(); - execution_space::fence(); + execution_space().fence(); } }; @@ -1650,6 +1650,7 @@ struct DynRankViewRemap { typedef Kokkos::RangePolicy< ExecSpace > Policy ; const Kokkos::Impl::ParallelFor< DynRankViewRemap , Policy > closure( *this , Policy( 0 , n0 ) ); closure.execute(); + // Kokkos::fence(); // ?? } KOKKOS_INLINE_FUNCTION diff --git a/lib/kokkos/containers/src/Kokkos_DynamicView.hpp b/lib/kokkos/containers/src/Kokkos_DynamicView.hpp index ab782a82ad..37d56e7cfb 100644 --- a/lib/kokkos/containers/src/Kokkos_DynamicView.hpp +++ b/lib/kokkos/containers/src/Kokkos_DynamicView.hpp @@ -288,8 +288,8 @@ public: >::type resize_serial( IntType const & n ) { - typedef typename traits::value_type value_type ; - typedef value_type * value_pointer_type ; + typedef typename traits::value_type local_value_type ; + typedef local_value_type * value_pointer_type ; const uintptr_t NC = ( n + m_chunk_mask ) >> m_chunk_shift ; // New total number of chunks needed for resize @@ -304,8 +304,8 @@ public: if ( *pc < NC ) { while ( *pc < NC ) { m_chunks[*pc] = reinterpret_cast - ( - typename traits::memory_space().allocate( sizeof(value_type) << m_chunk_shift ) + ( + typename traits::memory_space().allocate( sizeof(local_value_type) << m_chunk_shift ) ); ++*pc ; } @@ -314,7 +314,7 @@ public: while ( NC + 1 <= *pc ) { --*pc ; typename traits::memory_space().deallocate( m_chunks[*pc] - , sizeof(value_type) << m_chunk_shift ); + , sizeof(local_value_type) << m_chunk_shift ); m_chunks[*pc] = 0 ; } } @@ -376,8 +376,8 @@ public: closure.execute(); - traits::execution_space::fence(); - //Impl::ChunkArraySpace< typename traits::memory_space >::memory_space::execution_space::fence(); + typename traits::execution_space().fence(); + //Impl::ChunkArraySpace< typename traits::memory_space >::memory_space::execution_space().fence(); } void construct_shared_allocation() diff --git a/lib/kokkos/containers/src/Kokkos_OffsetView.hpp b/lib/kokkos/containers/src/Kokkos_OffsetView.hpp index b614764ee7..4ce1f4d84f 100644 --- a/lib/kokkos/containers/src/Kokkos_OffsetView.hpp +++ b/lib/kokkos/containers/src/Kokkos_OffsetView.hpp @@ -202,8 +202,8 @@ namespace Kokkos { template ::value, iType>::type = 0> KOKKOS_INLINE_FUNCTION - int64_t begin(const iType dimension) const { - return dimension < Rank ? m_begins[dimension] : 0; + int64_t begin(const iType local_dimension) const { + return local_dimension < Rank ? m_begins[local_dimension] : 0; } KOKKOS_INLINE_FUNCTION @@ -211,7 +211,9 @@ namespace Kokkos { template ::value, iType>::type = 0> KOKKOS_INLINE_FUNCTION - int64_t end(const iType dimension) const {return begin(dimension) + m_map.extent(dimension);} + int64_t end(const iType local_dimension) const { + return begin(local_dimension) + m_map.extent(local_dimension); + } private: @@ -1068,7 +1070,7 @@ namespace Kokkos { } // Copy the input allocation properties with possibly defaulted properties - alloc_prop prop( arg_prop ); + alloc_prop prop_copy( arg_prop ); //------------------------------------------------------------ #if defined( KOKKOS_ENABLE_CUDA ) @@ -1078,18 +1080,18 @@ namespace Kokkos { // Fence using the trait's executon space (which will be Kokkos::Cuda) // to avoid incomplete type errors from usng Kokkos::Cuda directly. if ( std::is_same< Kokkos::CudaUVMSpace , typename traits::device_type::memory_space >::value ) { - traits::device_type::memory_space::execution_space::fence(); + typename traits::device_type::memory_space::execution_space().fence(); } #endif //------------------------------------------------------------ Kokkos::Impl::SharedAllocationRecord<> * - record = m_map.allocate_shared( prop , arg_layout ); + record = m_map.allocate_shared( prop_copy , arg_layout ); //------------------------------------------------------------ #if defined( KOKKOS_ENABLE_CUDA ) if ( std::is_same< Kokkos::CudaUVMSpace , typename traits::device_type::memory_space >::value ) { - traits::device_type::memory_space::execution_space::fence(); + typename traits::device_type::memory_space::execution_space().fence(); } #endif //------------------------------------------------------------ diff --git a/lib/kokkos/containers/src/Kokkos_ScatterView.hpp b/lib/kokkos/containers/src/Kokkos_ScatterView.hpp index 8e56857887..a8c05e3f36 100644 --- a/lib/kokkos/containers/src/Kokkos_ScatterView.hpp +++ b/lib/kokkos/containers/src/Kokkos_ScatterView.hpp @@ -57,9 +57,16 @@ namespace Kokkos { namespace Experimental { -//TODO: replace this enum with the Kokkos::Sum, etc reducers for parallel_reduce +/* + * Reduction Type list + * - These corresponds to subset of the reducers in parallel_reduce + * - See Implementations of ScatterValue for details. + */ enum : int { ScatterSum, + ScatterProd, + ScatterMax, + ScatterMin, }; enum : int { @@ -114,6 +121,21 @@ struct DefaultContribution +struct DefaultDuplication { + enum : int { value = Kokkos::Experimental::ScatterDuplicated }; +}; +template <> +struct DefaultContribution { + enum : int { value = Kokkos::Experimental::ScatterAtomic }; +}; +template <> +struct DefaultContribution { + enum : int { value = Kokkos::Experimental::ScatterNonAtomic }; +}; +#endif + #ifdef KOKKOS_ENABLE_THREADS template <> struct DefaultDuplication { @@ -144,39 +166,277 @@ struct DefaultContribution is the object returned by the access operator() of ScatterAccess, + This class inherits from the Sum<> reducer and it wraps join(dest, src) with convenient operator+=, etc. + Note the addition of update(ValueType const& rhs) and reset() so that all reducers can have common functions + See ReduceDuplicates and ResetDuplicates ) */ template struct ScatterValue; template -struct ScatterValue { +struct ScatterValue : + Sum { public: - KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) : value( value_in ) {} - KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ScatterValue&& other) : value( other.value ) {} + KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) : + Sum(value_in) + {} + KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ScatterValue&& other) : + Sum(other.reference()) + {} KOKKOS_FORCEINLINE_FUNCTION void operator+=(ValueType const& rhs) { - value += rhs; + this->join( this->reference(), rhs ); } KOKKOS_FORCEINLINE_FUNCTION void operator-=(ValueType const& rhs) { - value -= rhs; + this->join( this->reference(), -rhs ); + } + KOKKOS_FORCEINLINE_FUNCTION void update(ValueType const& rhs) { + this->join( this->reference(), rhs ); + } + KOKKOS_FORCEINLINE_FUNCTION void reset() { + this->init( this->reference() ); } - private: - ValueType& value; }; +/* ScatterValue is the object returned by the access operator() + * of ScatterAccess, similar to that returned by an Atomic View, it wraps Kokkos::atomic_add with convenient + operator+=, etc. This version also has the update(rhs) and reset() functions. */ template -struct ScatterValue { +struct ScatterValue : + Sum { public: - KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) : value( value_in ) {} + KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) : + Sum(value_in) + {} + KOKKOS_FORCEINLINE_FUNCTION void operator+=(ValueType const& rhs) { - Kokkos::atomic_add(&value, rhs); + this->join(this->reference(), rhs); } KOKKOS_FORCEINLINE_FUNCTION void operator-=(ValueType const& rhs) { - Kokkos::atomic_add(&value, -rhs); + this->join(this->reference(), -rhs); } - private: - ValueType& value; + + KOKKOS_INLINE_FUNCTION + void join(ValueType& dest, const ValueType& src) const { + Kokkos::atomic_add(&dest, src); + } + + KOKKOS_INLINE_FUNCTION + void join(volatile ValueType& dest, const volatile ValueType& src) const { + Kokkos::atomic_add(&dest, src); + } + + KOKKOS_FORCEINLINE_FUNCTION void update(ValueType const& rhs) { + this->join( this->reference(), rhs ); + } + + KOKKOS_FORCEINLINE_FUNCTION void reset() { + this->init( this->reference() ); + } +}; + +/* ScatterValue is the object returned by the access operator() of ScatterAccess, + This class inherits from the Prod<> reducer and it wraps join(dest, src) with convenient operator*=, etc. + Note the addition of update(ValueType const& rhs) and reset() so that all reducers can have common functions + See ReduceDuplicates and ResetDuplicates ) */ +template +struct ScatterValue : + Prod { + public: + KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) : + Prod(value_in) + {} + KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ScatterValue&& other) : + Prod(other.reference()) + {} + KOKKOS_FORCEINLINE_FUNCTION void operator*=(ValueType const& rhs) { + this->join( this->reference(), rhs ); + } + KOKKOS_FORCEINLINE_FUNCTION void operator/=(ValueType const& rhs) { + this->join( this->reference(), static_cast(1)/rhs ); + } + KOKKOS_FORCEINLINE_FUNCTION void update(ValueType const& rhs) { + this->join( this->reference(), rhs ); + } + KOKKOS_FORCEINLINE_FUNCTION void reset() { + this->init( this->reference() ); + } +}; + +/* ScatterValue is the object returned by the access operator() + * of ScatterAccess, similar to that returned by an Atomic View, it wraps and atomic_prod with convenient + operator*=, etc. atomic_prod uses the atomic_compare_exchange. This version also has the update(rhs) and reset() functions. */ +template +struct ScatterValue : + Prod { + public: + KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) : + Prod(value_in) + {} + + KOKKOS_FORCEINLINE_FUNCTION void operator*=(ValueType const& rhs) { + this->join(this->reference(), rhs); + } + KOKKOS_FORCEINLINE_FUNCTION void operator/=(ValueType const& rhs) { + this->join(this->reference(), static_cast(1)/rhs); + } + + KOKKOS_FORCEINLINE_FUNCTION + void atomic_prod(ValueType & dest, const ValueType& src) const { + + bool success = false; + while(!success) { + ValueType dest_old = dest; + ValueType dest_new = dest_old * src; + dest_new = Kokkos::atomic_compare_exchange(&dest,dest_old,dest_new); + success = ( (dest_new - dest_old)/dest_old <= 1e-15 ); + } + } + + KOKKOS_INLINE_FUNCTION + void join(ValueType& dest, const ValueType& src) const { + atomic_prod(dest, src); + } + + KOKKOS_INLINE_FUNCTION + void join(volatile ValueType& dest, const volatile ValueType& src) const { + atomic_prod(dest, src); + } + + KOKKOS_FORCEINLINE_FUNCTION void update(ValueType const& rhs) { + this->join( this->reference(), rhs ); + } + KOKKOS_FORCEINLINE_FUNCTION void reset() { + this->init( this->reference() ); + } + +}; + +/* ScatterValue is the object returned by the access operator() of ScatterAccess, + This class inherits from the Min<> reducer and it wraps join(dest, src) with convenient update(rhs). + Note the addition of update(ValueType const& rhs) and reset() are so that all reducers can have a common update function + See ReduceDuplicates and ResetDuplicates ) */ +template +struct ScatterValue : + Min { + public: + KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) : + Min(value_in) + {} + KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ScatterValue&& other) : + Min(other.reference()) + {} + KOKKOS_FORCEINLINE_FUNCTION void update(ValueType const& rhs) { + this->join( this->reference(), rhs ); + } + KOKKOS_FORCEINLINE_FUNCTION void reset() { + this->init( this->reference() ); + } +}; + +/* ScatterValue is the object returned by the access operator() + * of ScatterAccess, similar to that returned by an Atomic View, it wraps and atomic_min with the update(rhs) + function. atomic_min uses the atomic_compare_exchange. This version also has the reset() function */ +template +struct ScatterValue : + Min { + public: + KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) : + Min(value_in) + {} + + KOKKOS_FORCEINLINE_FUNCTION + void atomic_min(ValueType & dest, const ValueType& src) const { + + bool success = false; + while(!success) { + ValueType dest_old = dest; + ValueType dest_new = ( dest_old > src ) ? src : dest_old; + dest_new = Kokkos::atomic_compare_exchange(&dest,dest_old,dest_new); + success = ( (dest_new - dest_old)/dest_old <= 1e-15 ); + } + } + + KOKKOS_INLINE_FUNCTION + void join(ValueType& dest, const ValueType& src) const { + atomic_min(dest, src); + } + + KOKKOS_INLINE_FUNCTION + void join(volatile ValueType& dest, const volatile ValueType& src) const { + atomic_min(dest, src); + } + + KOKKOS_FORCEINLINE_FUNCTION void update(ValueType const& rhs) { + this->join( this->reference(), rhs ); + } + KOKKOS_FORCEINLINE_FUNCTION void reset() { + this->init( this->reference() ); + } + +}; + +/* ScatterValue is the object returned by the access operataor() of ScatterAccess, + This class inherits from the Max<> reducer and it wraps join(dest, src) with convenient update(rhs). + Note the addition of update(ValueType const& rhs) and reset() are so that all reducers can have a common update function + See ReduceDuplicates and ResetDuplicates ) */ +template +struct ScatterValue : + Max { + public: + KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) : + Max(value_in) + {} + KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ScatterValue&& other) : + Max(other.reference()) + {} + KOKKOS_FORCEINLINE_FUNCTION void update(ValueType const& rhs) { + this->join( this->reference(), rhs ); + } + KOKKOS_FORCEINLINE_FUNCTION void reset() { + this->init( this->reference() ); + } +}; + +/* ScatterValue is the object returned by the access operator() + * of ScatterAccess, similar to that returned by an Atomic View, it wraps and atomic_max with the update(rhs) + function. atomic_max uses the atomic_compare_exchange. This version also has the reset() function */ +template +struct ScatterValue : + Max { + public: + KOKKOS_FORCEINLINE_FUNCTION ScatterValue(ValueType& value_in) : + Max(value_in) + {} + + KOKKOS_FORCEINLINE_FUNCTION + void atomic_max(ValueType & dest, const ValueType& src) const { + + bool success = false; + while(!success) { + ValueType dest_old = dest; + ValueType dest_new = ( dest_old < src ) ? src : dest_old; + dest_new = Kokkos::atomic_compare_exchange(&dest,dest_old,dest_new); + success = ( (dest_new - dest_old)/dest_old <= 1e-15 ); + } + } + + KOKKOS_INLINE_FUNCTION + void join(ValueType& dest, const ValueType& src) const { + atomic_max(dest, src); + } + + KOKKOS_INLINE_FUNCTION + void join(volatile ValueType& dest, const volatile ValueType& src) const { + atomic_max(dest, src); + } + + KOKKOS_FORCEINLINE_FUNCTION void update(ValueType const& rhs) { + this->join( this->reference(), rhs ); + } + KOKKOS_FORCEINLINE_FUNCTION void reset() { + this->init( this->reference() ); + } + }; /* DuplicatedDataType, given a View DataType, will create a new DataType @@ -226,6 +486,18 @@ struct DuplicatedDataType { typedef typename DuplicatedDataType::value_type* value_type; }; +/* Insert integer argument pack into array */ + +template +void args_to_array(size_t* array, int pos, T dim0) { + array[pos] = dim0; +} +template +void args_to_array(size_t* array, int pos, T dim0, Dims ... dims) { + array[pos] = dim0; + args_to_array(array,pos+1,dims...); +} + /* Slice is just responsible for stuffing the correct number of Kokkos::ALL arguments on the correct side of the index in a call to subview() to get a subview where the index specified is the largest-stride one. */ @@ -304,21 +576,26 @@ struct ReduceDuplicatesBase { } }; -template -struct ReduceDuplicates : - public ReduceDuplicatesBase +/* ReduceDuplicates -- Perform reduction on destination array using strided source + * Use ScatterValue<> specific to operation to wrap destination array so that + * the reduction operation can be accessed via the update(rhs) function */ +template +struct ReduceDuplicates : + public ReduceDuplicatesBase { - typedef ReduceDuplicatesBase Base; + typedef ReduceDuplicatesBase Base; ReduceDuplicates(ValueType const* src_in, ValueType* dst_in, size_t stride_in, size_t start_in, size_t n_in, std::string const& name): Base(src_in, dst_in, stride_in, start_in, n_in, name) {} KOKKOS_FORCEINLINE_FUNCTION void operator()(size_t i) const { for (size_t j = Base::start; j < Base::n; ++j) { - Base::dst[i] += Base::src[i + Base::stride * j]; + ScatterValue sv(Base::dst[i]); + sv.update( Base::src[i + Base::stride * j] ); } } }; + template struct ResetDuplicates; @@ -347,19 +624,24 @@ struct ResetDuplicatesBase { } }; -template -struct ResetDuplicates : - public ResetDuplicatesBase +/* ResetDuplicates -- Perform reset on destination array + * Use ScatterValue<> specific to operation to wrap destination array so that + * the reset operation can be accessed via the reset() function */ +template +struct ResetDuplicates : + public ResetDuplicatesBase { - typedef ResetDuplicatesBase Base; + typedef ResetDuplicatesBase Base; ResetDuplicates(ValueType* data_in, size_t size_in, std::string const& name): Base(data_in, size_in, name) {} KOKKOS_FORCEINLINE_FUNCTION void operator()(size_t i) const { - Base::data[i] = Kokkos::reduction_identity::sum(); + ScatterValue sv(Base::data[i]); + sv.reset(); } }; + }}} // Kokkos::Impl::Experimental namespace Kokkos { @@ -519,12 +801,22 @@ public: typedef Kokkos::Impl::Experimental::ScatterValue< original_value_type, Op, override_contribution> value_type; + KOKKOS_INLINE_FUNCTION + ScatterAccess() : + view(view_type()) { + } + KOKKOS_INLINE_FUNCTION ScatterAccess(view_type const& view_in) : view(view_in) { } + KOKKOS_INLINE_FUNCTION + ~ScatterAccess() + { + } + template KOKKOS_FORCEINLINE_FUNCTION value_type operator()(Args ... args) const { @@ -608,7 +900,7 @@ public: } template - inline + KOKKOS_FORCEINLINE_FUNCTION ScatterAccess access() const { return ScatterAccess{*this}; @@ -729,14 +1021,14 @@ public: : unique_token() { size_t arg_N[8] = { - original_view.extent(0), - original_view.extent(1), - original_view.extent(2), - original_view.extent(3), - original_view.extent(4), - original_view.extent(5), - original_view.extent(6), - 0 + original_view.rank>0?original_view.extent(0):KOKKOS_IMPL_CTOR_DEFAULT_ARG, + original_view.rank>1?original_view.extent(1):KOKKOS_IMPL_CTOR_DEFAULT_ARG, + original_view.rank>2?original_view.extent(2):KOKKOS_IMPL_CTOR_DEFAULT_ARG, + original_view.rank>3?original_view.extent(3):KOKKOS_IMPL_CTOR_DEFAULT_ARG, + original_view.rank>4?original_view.extent(4):KOKKOS_IMPL_CTOR_DEFAULT_ARG, + original_view.rank>5?original_view.extent(5):KOKKOS_IMPL_CTOR_DEFAULT_ARG, + original_view.rank>6?original_view.extent(6):KOKKOS_IMPL_CTOR_DEFAULT_ARG, + KOKKOS_IMPL_CTOR_DEFAULT_ARG }; arg_N[internal_view_type::rank - 1] = unique_token.size(); internal_view = internal_view_type( @@ -748,14 +1040,28 @@ public: } template - ScatterView(std::string const& name, Dims ... dims) - : internal_view(Kokkos::ViewAllocateWithoutInitializing(name), dims ..., unique_token.size()) - { + ScatterView(std::string const& name, Dims ... dims) { + original_view_type original_view; + size_t arg_N[8] = { + original_view.rank>0?original_view.static_extent(0):KOKKOS_IMPL_CTOR_DEFAULT_ARG, + original_view.rank>1?original_view.static_extent(1):KOKKOS_IMPL_CTOR_DEFAULT_ARG, + original_view.rank>2?original_view.static_extent(2):KOKKOS_IMPL_CTOR_DEFAULT_ARG, + original_view.rank>3?original_view.static_extent(3):KOKKOS_IMPL_CTOR_DEFAULT_ARG, + original_view.rank>4?original_view.static_extent(4):KOKKOS_IMPL_CTOR_DEFAULT_ARG, + original_view.rank>5?original_view.static_extent(5):KOKKOS_IMPL_CTOR_DEFAULT_ARG, + original_view.rank>6?original_view.static_extent(6):KOKKOS_IMPL_CTOR_DEFAULT_ARG, + KOKKOS_IMPL_CTOR_DEFAULT_ARG + }; + Kokkos::Impl::Experimental::args_to_array(arg_N,0,dims ...); + arg_N[internal_view_type::rank - 1] = unique_token.size(); + internal_view = internal_view_type(Kokkos::ViewAllocateWithoutInitializing(name), + arg_N[0], arg_N[1], arg_N[2], arg_N[3], + arg_N[4], arg_N[5], arg_N[6], arg_N[7]); reset(); } template - inline + KOKKOS_FORCEINLINE_FUNCTION ScatterAccess access() const { return ScatterAccess{*this}; @@ -770,9 +1076,13 @@ public: } template - void contribute_into(View const& dest) const + void contribute_into(View const& dest) const { - typedef View dest_type; + typedef View dest_type; + static_assert(std::is_same< + typename dest_type::value_type, + typename original_view_type::non_const_value_type>::value, + "ScatterView deep_copy destination has wrong value_type"); static_assert(std::is_same< typename dest_type::array_layout, Kokkos::LayoutLeft>::value, @@ -891,12 +1201,14 @@ public: typedef Kokkos::Impl::Experimental::ScatterValue< original_value_type, Op, override_contribution> value_type; - inline ScatterAccess(view_type const& view_in) + KOKKOS_FORCEINLINE_FUNCTION + ScatterAccess(view_type const& view_in) : view(view_in) , thread_id(view_in.unique_token.acquire()) { } - inline ~ScatterAccess() { + KOKKOS_FORCEINLINE_FUNCTION + ~ScatterAccess() { if (thread_id != ~thread_id_type(0)) view.unique_token.release(thread_id); } @@ -926,8 +1238,9 @@ private: public: // do need to allow moves though, for the common // auto b = a.access(); - // that assignments turns into a move constructor call - inline ScatterAccess(ScatterAccess&& other) + // that assignments turns into a move constructor call + KOKKOS_FORCEINLINE_FUNCTION + ScatterAccess(ScatterAccess&& other) : view(other.view) , thread_id(other.thread_id) { diff --git a/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp b/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp index 64601e6b59..aed723288f 100644 --- a/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp +++ b/lib/kokkos/containers/src/Kokkos_UnorderedMap.hpp @@ -437,9 +437,9 @@ public: { bool result = !erasable(); if (is_insertable_map && result) { - execution_space::fence(); + execution_space().fence(); set_flag(erasable_idx); - execution_space::fence(); + execution_space().fence(); } return result; } @@ -448,10 +448,10 @@ public: { bool result = erasable(); if (is_insertable_map && result) { - execution_space::fence(); + execution_space().fence(); Impl::UnorderedMapErase f(*this); f.apply(); - execution_space::fence(); + execution_space().fence(); reset_flag(erasable_idx); } return result; diff --git a/lib/kokkos/containers/src/Kokkos_Vector.hpp b/lib/kokkos/containers/src/Kokkos_Vector.hpp index 76c515941e..9b151d9505 100644 --- a/lib/kokkos/containers/src/Kokkos_Vector.hpp +++ b/lib/kokkos/containers/src/Kokkos_Vector.hpp @@ -121,12 +121,12 @@ public: if( DV::template need_sync() ) { set_functor_host f(DV::h_view,val); parallel_for(n,f); - DV::t_host::execution_space::fence(); + typename DV::t_host::execution_space().fence(); DV::template modify(); } else { set_functor f(DV::d_view,val); parallel_for(n,f); - DV::t_dev::execution_space::fence(); + typename DV::t_dev::execution_space().fence(); DV::template modify(); } } diff --git a/lib/kokkos/containers/unit_tests/CMakeLists.txt b/lib/kokkos/containers/unit_tests/CMakeLists.txt index 0f94afec8c..8564bd9ddd 100644 --- a/lib/kokkos/containers/unit_tests/CMakeLists.txt +++ b/lib/kokkos/containers/unit_tests/CMakeLists.txt @@ -86,6 +86,31 @@ TRIBITS_ADD_EXECUTABLE_AND_TEST( ) ENDIF() +IF(Kokkos_ENABLE_HPX) +TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_HPX + SOURCES + UnitTestMain.cpp + hpx/TestHPX_BitSet.cpp + hpx/TestHPX_DualView.cpp + hpx/TestHPX_DynamicView.cpp + hpx/TestHPX_DynRankViewAPI_generic.cpp + hpx/TestHPX_DynRankViewAPI_rank12345.cpp + hpx/TestHPX_DynRankViewAPI_rank67.cpp + hpx/TestHPX_ErrorReporter.cpp + hpx/TestHPX_OffsetView.cpp + hpx/TestHPX_ScatterView.cpp + hpx/TestHPX_StaticCrsGraph.cpp + hpx/TestHPX_UnorderedMap.cpp + hpx/TestHPX_Vector.cpp + hpx/TestHPX_ViewCtorPropEmbeddedDim.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) +ENDIF() + IF(Kokkos_ENABLE_Cuda) TRIBITS_ADD_EXECUTABLE_AND_TEST( UnitTest_Cuda diff --git a/lib/kokkos/containers/unit_tests/Makefile b/lib/kokkos/containers/unit_tests/Makefile index c0e5d2820c..a7e0233f8a 100644 --- a/lib/kokkos/containers/unit_tests/Makefile +++ b/lib/kokkos/containers/unit_tests/Makefile @@ -4,6 +4,7 @@ GTEST_PATH = ../../TPL/gtest vpath %.cpp ${KOKKOS_PATH}/containers/unit_tests vpath %.cpp ${KOKKOS_PATH}/containers/unit_tests/openmp +vpath %.cpp ${KOKKOS_PATH}/containers/unit_tests/hpx vpath %.cpp ${KOKKOS_PATH}/containers/unit_tests/serial vpath %.cpp ${KOKKOS_PATH}/containers/unit_tests/threads vpath %.cpp ${KOKKOS_PATH}/containers/unit_tests/rocm @@ -106,6 +107,25 @@ ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1) TEST_TARGETS += test-openmp endif +ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1) + OBJ_HPX = UnitTestMain.o gtest-all.o + OBJ_HPX += TestHPX_BitSet.o + OBJ_HPX += TestHPX_DualView.o + OBJ_HPX += TestHPX_DynamicView.o + OBJ_HPX += TestHPX_DynRankViewAPI_generic.o + OBJ_HPX += TestHPX_DynRankViewAPI_rank12345.o + OBJ_HPX += TestHPX_DynRankViewAPI_rank67.o + OBJ_HPX += TestHPX_ErrorReporter.o + OBJ_HPX += TestHPX_OffsetView.o + OBJ_HPX += TestHPX_ScatterView.o + OBJ_HPX += TestHPX_StaticCrsGraph.o + OBJ_HPX += TestHPX_UnorderedMap.o + OBJ_HPX += TestHPX_Vector.o + OBJ_HPX += TestHPX_ViewCtorPropEmbeddedDim.o + TARGETS += KokkosContainers_UnitTest_HPX + TEST_TARGETS += test-hpx +endif + ifeq ($(KOKKOS_INTERNAL_USE_SERIAL), 1) OBJ_SERIAL = UnitTestMain.o gtest-all.o OBJ_SERIAL += TestSerial_BitSet.o @@ -137,6 +157,9 @@ KokkosContainers_UnitTest_Threads: $(OBJ_THREADS) $(KOKKOS_LINK_DEPENDS) KokkosContainers_UnitTest_OpenMP: $(OBJ_OPENMP) $(KOKKOS_LINK_DEPENDS) $(LINK) $(EXTRA_PATH) $(OBJ_OPENMP) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosContainers_UnitTest_OpenMP +KokkosContainers_UnitTest_HPX: $(OBJ_HPX) $(KOKKOS_LINK_DEPENDS) + $(LINK) $(EXTRA_PATH) $(OBJ_HPX) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosContainers_UnitTest_HPX + KokkosContainers_UnitTest_Serial: $(OBJ_SERIAL) $(KOKKOS_LINK_DEPENDS) $(LINK) $(EXTRA_PATH) $(OBJ_SERIAL) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosContainers_UnitTest_Serial @@ -152,6 +175,9 @@ test-threads: KokkosContainers_UnitTest_Threads test-openmp: KokkosContainers_UnitTest_OpenMP ./KokkosContainers_UnitTest_OpenMP +test-hpx: KokkosContainers_UnitTest_HPX + ./KokkosContainers_UnitTest_HPX + test-serial: KokkosContainers_UnitTest_Serial ./KokkosContainers_UnitTest_Serial diff --git a/lib/kokkos/containers/unit_tests/TestBitset.hpp b/lib/kokkos/containers/unit_tests/TestBitset.hpp index 6200124644..371c0288b1 100644 --- a/lib/kokkos/containers/unit_tests/TestBitset.hpp +++ b/lib/kokkos/containers/unit_tests/TestBitset.hpp @@ -66,7 +66,7 @@ struct TestBitset unsigned testit(unsigned collisions) { - execution_space::fence(); + execution_space().fence(); unsigned count = 0; Kokkos::parallel_reduce( m_bitset.size()*collisions, *this, count); @@ -114,7 +114,7 @@ struct TestBitsetTest unsigned testit() { - execution_space::fence(); + execution_space().fence(); unsigned count = 0; Kokkos::parallel_reduce( m_bitset.size(), *this, count); @@ -151,7 +151,7 @@ struct TestBitsetAny unsigned testit() { - execution_space::fence(); + execution_space().fence(); unsigned count = 0; Kokkos::parallel_reduce( m_bitset.size(), *this, count); diff --git a/lib/kokkos/containers/unit_tests/TestDynViewAPI.hpp b/lib/kokkos/containers/unit_tests/TestDynViewAPI.hpp index 6684a55452..13e56c9f8d 100644 --- a/lib/kokkos/containers/unit_tests/TestDynViewAPI.hpp +++ b/lib/kokkos/containers/unit_tests/TestDynViewAPI.hpp @@ -1276,6 +1276,7 @@ public: Kokkos::deep_copy( dx , hx ); Kokkos::deep_copy( dy , dx ); Kokkos::deep_copy( hy , dy ); + Kokkos::fence(); for ( size_t ip = 0 ; ip < N0 ; ++ip ) { for ( size_t i1 = 0 ; i1 < N1 ; ++i1 ) { @@ -1286,6 +1287,7 @@ public: Kokkos::deep_copy( dx , T(0) ); Kokkos::deep_copy( hx , dx ); + Kokkos::fence(); for ( size_t ip = 0 ; ip < N0 ; ++ip ) { for ( size_t i1 = 0 ; i1 < N1 ; ++i1 ) { diff --git a/lib/kokkos/containers/unit_tests/TestErrorReporter.hpp b/lib/kokkos/containers/unit_tests/TestErrorReporter.hpp index ecb7542232..7e48089b43 100644 --- a/lib/kokkos/containers/unit_tests/TestErrorReporter.hpp +++ b/lib/kokkos/containers/unit_tests/TestErrorReporter.hpp @@ -162,6 +162,7 @@ struct ErrorReporterDriver : public ErrorReporterDriverBase void execute(int reporter_capacity, int test_size) { Kokkos::parallel_for(Kokkos::RangePolicy(0,test_size), *this); + Kokkos::fence(); driver_base::check_expectations(reporter_capacity, test_size); } @@ -194,6 +195,7 @@ struct ErrorReporterDriverUseLambda : public ErrorReporterDriverBase driver_base::m_errorReporter.add_report(work_idx, report); } }); + Kokkos::fence(); driver_base::check_expectations(reporter_capacity, test_size); } diff --git a/lib/kokkos/containers/unit_tests/TestScatterView.hpp b/lib/kokkos/containers/unit_tests/TestScatterView.hpp index d402a91b9f..a9d97b32f3 100644 --- a/lib/kokkos/containers/unit_tests/TestScatterView.hpp +++ b/lib/kokkos/containers/unit_tests/TestScatterView.hpp @@ -48,79 +48,387 @@ namespace Test { +template +struct test_scatter_view_impl_cls; + template -void test_scatter_view_config(int n) +struct test_scatter_view_impl_cls { - Kokkos::View original_view("original_view", n); - { - auto scatter_view = Kokkos::Experimental::create_scatter_view - < Kokkos::Experimental::ScatterSum - , duplication - , contribution - > (original_view); -#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA ) - auto policy = Kokkos::RangePolicy(0, n); - auto f = KOKKOS_LAMBDA(int i) { +public: + + typedef Kokkos::Experimental::ScatterView + < double*[3] + , Layout + , ExecSpace + , Kokkos::Experimental::ScatterSum + , duplication + , contribution + > scatter_view_type; + + typedef Kokkos::View orig_view_type; + + + scatter_view_type scatter_view; + int scatterSize; + + test_scatter_view_impl_cls(const scatter_view_type& view){ + scatter_view = view; + scatterSize = 0; + } + + void initialize(orig_view_type orig) { + auto host_view = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), orig); + Kokkos::fence(); + for (typename decltype(host_view)::size_type i = 0; i < host_view.extent(0); ++i) { + host_view(i, 0) = 0.0; + host_view(i, 1) = 0.0; + host_view(i, 2) = 0.0; + } + Kokkos::fence(); + Kokkos::deep_copy(orig, host_view); + } + + void run_parallel(int n) { + scatterSize = n; + auto policy = Kokkos::RangePolicy(0, n); + Kokkos::parallel_for(policy, *this, "scatter_view_test: Sum"); + } + + KOKKOS_INLINE_FUNCTION + void operator()(int i) const { auto scatter_access = scatter_view.access(); auto scatter_access_atomic = scatter_view.template access(); for (int j = 0; j < 10; ++j) { - auto k = (i + j) % n; + auto k = (i + j) % scatterSize; scatter_access(k, 0) += 4.2; scatter_access_atomic(k, 1) += 2.0; scatter_access(k, 2) += 1.0; } - }; - Kokkos::parallel_for(policy, f, "scatter_view_test"); -#endif - Kokkos::Experimental::contribute(original_view, scatter_view); - scatter_view.reset_except(original_view); -#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA ) - Kokkos::parallel_for(policy, f, "scatter_view_test"); -#endif - Kokkos::Experimental::contribute(original_view, scatter_view); - } -#if defined( KOKKOS_ENABLE_CXX11_DISPATCH_LAMBDA ) - Kokkos::fence(); - auto host_view = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), original_view); - Kokkos::fence(); - for (typename decltype(host_view)::size_type i = 0; i < host_view.extent(0); ++i) { - auto val0 = host_view(i, 0); - auto val1 = host_view(i, 1); - auto val2 = host_view(i, 2); - EXPECT_TRUE(std::fabs((val0 - 84.0) / 84.0) < 1e-15); - EXPECT_TRUE(std::fabs((val1 - 40.0) / 40.0) < 1e-15); - EXPECT_TRUE(std::fabs((val2 - 20.0) / 20.0) < 1e-15); - } -#endif - { - Kokkos::Experimental::ScatterView - < double*[3] - , Layout - , ExecSpace - , Kokkos::Experimental::ScatterSum - , duplication - , contribution - > - persistent_view("persistent", n); - auto result_view = persistent_view.subview(); - contribute(result_view, persistent_view); - } -} + } -template + void validateResults(orig_view_type orig) { + auto host_view = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), orig); + Kokkos::fence(); + for (typename decltype(host_view)::size_type i = 0; i < host_view.extent(0); ++i) { + auto val0 = host_view(i, 0); + auto val1 = host_view(i, 1); + auto val2 = host_view(i, 2); + EXPECT_TRUE(std::fabs((val0 - 84.0) / 84.0) < 1e-14); + EXPECT_TRUE(std::fabs((val1 - 40.0) / 40.0) < 1e-14); + EXPECT_TRUE(std::fabs((val2 - 20.0) / 20.0) < 1e-14); + } + } +}; + + +template +struct test_scatter_view_impl_cls +{ +public: + + typedef Kokkos::Experimental::ScatterView + < double*[3] + , Layout + , ExecSpace + , Kokkos::Experimental::ScatterProd + , duplication + , contribution + > scatter_view_type; + + typedef Kokkos::View orig_view_type; + + + scatter_view_type scatter_view; + int scatterSize; + + test_scatter_view_impl_cls(const scatter_view_type& view){ + scatter_view = view; + scatterSize = 0; + } + + void initialize(orig_view_type orig) { + auto host_view = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), orig); + Kokkos::fence(); + for (typename decltype(host_view)::size_type i = 0; i < host_view.extent(0); ++i) { + host_view(i, 0) = 1.0; + host_view(i, 1) = 1.0; + host_view(i, 2) = 1.0; + } + Kokkos::fence(); + Kokkos::deep_copy(orig, host_view); + } + + void run_parallel(int n) { + scatterSize = n; + auto policy = Kokkos::RangePolicy(0, n); + Kokkos::parallel_for(policy, *this, "scatter_view_test: Prod"); + } + + KOKKOS_INLINE_FUNCTION + void operator()(int i) const { + auto scatter_access = scatter_view.access(); + auto scatter_access_atomic = scatter_view.template access(); + for (int j = 0; j < 4; ++j) { + auto k = (i + j) % scatterSize; + scatter_access(k, 0) *= 4.0; + scatter_access_atomic(k, 1) *= 2.0; + scatter_access(k, 2) *= 1.0; + } + } + + void validateResults(orig_view_type orig) { + auto host_view = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), orig); + Kokkos::fence(); + for (typename decltype(host_view)::size_type i = 0; i < host_view.extent(0); ++i) { + auto val0 = host_view(i, 0); + auto val1 = host_view(i, 1); + auto val2 = host_view(i, 2); + EXPECT_TRUE(std::fabs((val0 - 65536.0) / 65536.0) < 1e-14); + EXPECT_TRUE(std::fabs((val1 - 256.0) / 256.0) < 1e-14); + EXPECT_TRUE(std::fabs((val2 - 1.0) / 1.0) < 1e-14); + } + } +}; + + +template +struct test_scatter_view_impl_cls +{ +public: + + typedef Kokkos::Experimental::ScatterView + < double*[3] + , Layout + , ExecSpace + , Kokkos::Experimental::ScatterMin + , duplication + , contribution + > scatter_view_type; + + typedef Kokkos::View orig_view_type; + + + scatter_view_type scatter_view; + int scatterSize; + + test_scatter_view_impl_cls(const scatter_view_type& view){ + scatter_view = view; + scatterSize = 0; + } + + void initialize(orig_view_type orig) { + auto host_view = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), orig); + Kokkos::fence(); + for (typename decltype(host_view)::size_type i = 0; i < host_view.extent(0); ++i) { + host_view(i, 0) = 999999.0; + host_view(i, 1) = 999999.0; + host_view(i, 2) = 999999.0; + } + Kokkos::fence(); + Kokkos::deep_copy(orig, host_view); + } + + void run_parallel(int n) { + scatterSize = n; + auto policy = Kokkos::RangePolicy(0, n); + Kokkos::parallel_for(policy, *this, "scatter_view_test: Prod"); + } + + KOKKOS_INLINE_FUNCTION + void operator()(int i) const { + auto scatter_access = scatter_view.access(); + auto scatter_access_atomic = scatter_view.template access(); + for (int j = 0; j < 4; ++j) { + auto k = (i + j) % scatterSize; + scatter_access(k, 0).update((double)(j+1)*4); + scatter_access_atomic(k, 1).update((double)(j+1)*2.0); + scatter_access(k, 2).update((double)(j+1)*1.0); + } + } + + void validateResults(orig_view_type orig) { + auto host_view = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), orig); + Kokkos::fence(); + for (typename decltype(host_view)::size_type i = 0; i < host_view.extent(0); ++i) { + auto val0 = host_view(i, 0); + auto val1 = host_view(i, 1); + auto val2 = host_view(i, 2); + EXPECT_TRUE(std::fabs((val0 - 4.0) / 4.0) < 1e-14); + EXPECT_TRUE(std::fabs((val1 - 2.0) / 2.0) < 1e-14); + EXPECT_TRUE(std::fabs((val2 - 1.0) / 1.0) < 1e-14); + } + } +}; + + +template +struct test_scatter_view_impl_cls +{ +public: + + typedef Kokkos::Experimental::ScatterView + < double*[3] + , Layout + , ExecSpace + , Kokkos::Experimental::ScatterMax + , duplication + , contribution + > scatter_view_type; + + typedef Kokkos::View orig_view_type; + + + scatter_view_type scatter_view; + int scatterSize; + + test_scatter_view_impl_cls(const scatter_view_type& view){ + scatter_view = view; + scatterSize = 0; + } + + void initialize(orig_view_type orig) { + auto host_view = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), orig); + Kokkos::fence(); + for (typename decltype(host_view)::size_type i = 0; i < host_view.extent(0); ++i) { + host_view(i, 0) = 0.0; + host_view(i, 1) = 0.0; + host_view(i, 2) = 0.0; + } + Kokkos::fence(); + Kokkos::deep_copy(orig, host_view); + } + + void run_parallel(int n) { + scatterSize = n; + auto policy = Kokkos::RangePolicy(0, n); + Kokkos::parallel_for(policy, *this, "scatter_view_test: Prod"); + } + + KOKKOS_INLINE_FUNCTION + void operator()(int i) const { + auto scatter_access = scatter_view.access(); + auto scatter_access_atomic = scatter_view.template access(); + for (int j = 0; j < 4; ++j) { + auto k = (i + j) % scatterSize; + scatter_access(k, 0).update((double)(j+1)*4); + scatter_access_atomic(k, 1).update((double)(j+1)*2.0); + scatter_access(k, 2).update((double)(j+1)*1.0); + } + } + + void validateResults(orig_view_type orig) { + auto host_view = Kokkos::create_mirror_view_and_copy(Kokkos::HostSpace(), orig); + Kokkos::fence(); + for (typename decltype(host_view)::size_type i = 0; i < host_view.extent(0); ++i) { + auto val0 = host_view(i, 0); + auto val1 = host_view(i, 1); + auto val2 = host_view(i, 2); + EXPECT_TRUE(std::fabs((val0 - 16.0) / 16.0) < 1e-14); + EXPECT_TRUE(std::fabs((val1 - 8.0) / 8.0) < 1e-14); + EXPECT_TRUE(std::fabs((val2 - 4.0) / 4.0) < 1e-14); + } + } +}; + + + +template +struct test_scatter_view_config +{ + public: + typedef typename test_scatter_view_impl_cls::scatter_view_type scatter_view_def; + typedef typename test_scatter_view_impl_cls::orig_view_type orig_view_def; + + test_scatter_view_config() { + } + + void run_test(int n) + { + //Test creation via create_scatter_view + { + orig_view_def original_view("original_view", n); + scatter_view_def scatter_view = Kokkos::Experimental::create_scatter_view + < op + , duplication + , contribution + > (original_view); + + test_scatter_view_impl_cls scatter_view_test_impl(scatter_view); + scatter_view_test_impl.initialize(original_view); + scatter_view_test_impl.run_parallel(n); + + Kokkos::Experimental::contribute(original_view, scatter_view); + scatter_view.reset_except(original_view); + + scatter_view_test_impl.run_parallel(n); + + Kokkos::Experimental::contribute(original_view, scatter_view); + Kokkos::fence(); + + scatter_view_test_impl.validateResults(original_view); + + { + scatter_view_def persistent_view("persistent", n); + auto result_view = persistent_view.subview(); + contribute(result_view, persistent_view); + Kokkos::fence(); + } + } + //Test creation via constructor + { + orig_view_def original_view("original_view", n); + scatter_view_def scatter_view(original_view); + + test_scatter_view_impl_cls scatter_view_test_impl(scatter_view); + scatter_view_test_impl.initialize(original_view); + scatter_view_test_impl.run_parallel(n); + + Kokkos::Experimental::contribute(original_view, scatter_view); + scatter_view.reset_except(original_view); + + scatter_view_test_impl.run_parallel(n); + + Kokkos::Experimental::contribute(original_view, scatter_view); + Kokkos::fence(); + + scatter_view_test_impl.validateResults(original_view); + + { + scatter_view_def persistent_view("persistent", n); + auto result_view = persistent_view.subview(); + contribute(result_view, persistent_view); + Kokkos::fence(); + } + } + } + +}; + + +template struct TestDuplicatedScatterView { TestDuplicatedScatterView(int n) { + // ScatterSum test test_scatter_view_config(n); + Kokkos::Experimental::ScatterNonAtomic, + ScatterType> test_sv_right_config; + test_sv_right_config.run_test(n); + test_scatter_view_config test_sv_left_config; + test_sv_left_config.run_test(n); } }; #ifdef KOKKOS_ENABLE_CUDA // disable duplicated instantiation with CUDA until // UniqueToken can support it -template <> -struct TestDuplicatedScatterView { +template +struct TestDuplicatedScatterView { TestDuplicatedScatterView(int) { } }; @@ -129,14 +437,14 @@ struct TestDuplicatedScatterView { #ifdef KOKKOS_ENABLE_ROCM // disable duplicated instantiation with ROCm until // UniqueToken can support it -template <> -struct TestDuplicatedScatterView { +template +struct TestDuplicatedScatterView { TestDuplicatedScatterView(int) { } }; #endif -template +template void test_scatter_view(int n) { // all of these configurations should compile okay, but only some of them are @@ -149,29 +457,47 @@ void test_scatter_view(int n) if (unique_token.size() == 1) { test_scatter_view_config(n); + Kokkos::Experimental::ScatterNonAtomic, + ScatterType> test_sv_config; + test_sv_config.run_test(n); } #ifdef KOKKOS_ENABLE_SERIAL if (!std::is_same::value) { #endif test_scatter_view_config(n); + Kokkos::Experimental::ScatterAtomic, + ScatterType> test_sv_config; + test_sv_config.run_test(n); #ifdef KOKKOS_ENABLE_SERIAL } #endif - - TestDuplicatedScatterView duptest(n); + // with hundreds of threads we were running out of memory. + // limit (n) so that duplication doesn't exceed 8GB + constexpr std::size_t maximum_allowed_total_bytes = 8ull * 1024ull * 1024ull * 1024ull; + std::size_t const maximum_allowed_copy_bytes = maximum_allowed_total_bytes / std::size_t(unique_token.size()); + constexpr std::size_t bytes_per_value = sizeof(double) * 3; + std::size_t const maximum_allowed_copy_values = maximum_allowed_copy_bytes / bytes_per_value; + n = std::min(n, int(maximum_allowed_copy_values)); + TestDuplicatedScatterView duptest(n); } TEST_F( TEST_CATEGORY, scatterview) { #ifndef KOKKOS_ENABLE_ROCM - test_scatter_view(10); + test_scatter_view(10); + test_scatter_view(10); + test_scatter_view(10); + test_scatter_view(10); + // tests were timing out in DEBUG mode, reduce the amount of work #ifdef KOKKOS_ENABLE_DEBUG - test_scatter_view(100000); + int big_n = 100 * 1000; #else - test_scatter_view(10000000); + int big_n = 10 * 1000 * 1000; #endif + test_scatter_view(big_n); + test_scatter_view(big_n); + test_scatter_view(big_n); + test_scatter_view(big_n); #endif } diff --git a/lib/kokkos/containers/unit_tests/TestUnorderedMap.hpp b/lib/kokkos/containers/unit_tests/TestUnorderedMap.hpp index 426db1dbf0..2d34267df3 100644 --- a/lib/kokkos/containers/unit_tests/TestUnorderedMap.hpp +++ b/lib/kokkos/containers/unit_tests/TestUnorderedMap.hpp @@ -69,7 +69,7 @@ struct TestInsert void testit( bool rehash_on_fail = true ) { - execution_space::fence(); + execution_space().fence(); uint32_t failed_count = 0; do { @@ -82,7 +82,7 @@ struct TestInsert } } while (rehash_on_fail && failed_count > 0u); - execution_space::fence(); + execution_space().fence(); } @@ -122,9 +122,9 @@ struct TestInsert void testit() { - execution_space::fence(); + execution_space().fence(); Kokkos::parallel_for(m_num_erase, *this); - execution_space::fence(); + execution_space().fence(); } KOKKOS_INLINE_FUNCTION @@ -161,9 +161,9 @@ struct TestInsert void testit(value_type &errors) { - execution_space::execution_space::fence(); + execution_space().fence(); Kokkos::parallel_reduce(m_map.capacity(), *this, errors); - execution_space::execution_space::fence(); + execution_space().fence(); } KOKKOS_INLINE_FUNCTION @@ -247,7 +247,7 @@ void test_failed_insert( uint32_t num_nodes) map_type map(num_nodes); Impl::TestInsert test_insert(map, 2u*num_nodes, 1u); test_insert.testit(false /*don't rehash on fail*/); - Device::execution_space::fence(); + typename Device::execution_space().fence(); EXPECT_TRUE( map.failed_insert() ); } diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_BitSet.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_BitSet.cpp new file mode 100644 index 0000000000..cec24e00c7 --- /dev/null +++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_BitSet.cpp @@ -0,0 +1,47 @@ + +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_Category.hpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_Category.hpp new file mode 100644 index 0000000000..358b42d1aa --- /dev/null +++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_Category.hpp @@ -0,0 +1,65 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_TEST_HPX_HPP +#define KOKKOS_TEST_HPX_HPP + +#include + +namespace Test { + +class hpx : public ::testing::Test { +protected: + static void SetUpTestCase() { + } + + static void TearDownTestCase() { + } +}; + +} // namespace Test + +#define TEST_CATEGORY hpx +#define TEST_EXECSPACE Kokkos::Experimental::HPX + +#endif diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_DualView.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_DualView.cpp new file mode 100644 index 0000000000..80af9dc33a --- /dev/null +++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_DualView.cpp @@ -0,0 +1,47 @@ + +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_generic.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_generic.cpp new file mode 100644 index 0000000000..95d49c8acf --- /dev/null +++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_generic.cpp @@ -0,0 +1,47 @@ + +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_rank12345.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_rank12345.cpp new file mode 100644 index 0000000000..72e0bc6616 --- /dev/null +++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_rank12345.cpp @@ -0,0 +1,47 @@ + +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_rank67.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_rank67.cpp new file mode 100644 index 0000000000..5a104f0de2 --- /dev/null +++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynRankViewAPI_rank67.cpp @@ -0,0 +1,47 @@ + +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynamicView.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynamicView.cpp new file mode 100644 index 0000000000..718b322684 --- /dev/null +++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_DynamicView.cpp @@ -0,0 +1,47 @@ + +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_ErrorReporter.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_ErrorReporter.cpp new file mode 100644 index 0000000000..ea819ae343 --- /dev/null +++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_ErrorReporter.cpp @@ -0,0 +1,47 @@ + +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_OffsetView.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_OffsetView.cpp new file mode 100644 index 0000000000..4d3684923f --- /dev/null +++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_OffsetView.cpp @@ -0,0 +1,47 @@ + +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_ScatterView.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_ScatterView.cpp new file mode 100644 index 0000000000..6a871cc121 --- /dev/null +++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_ScatterView.cpp @@ -0,0 +1,47 @@ + +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_StaticCrsGraph.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_StaticCrsGraph.cpp new file mode 100644 index 0000000000..fbb70a762b --- /dev/null +++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_StaticCrsGraph.cpp @@ -0,0 +1,47 @@ + +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_UnorderedMap.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_UnorderedMap.cpp new file mode 100644 index 0000000000..7e7aad309f --- /dev/null +++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_UnorderedMap.cpp @@ -0,0 +1,47 @@ + +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_Vector.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_Vector.cpp new file mode 100644 index 0000000000..5fb3664197 --- /dev/null +++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_Vector.cpp @@ -0,0 +1,47 @@ + +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/containers/unit_tests/hpx/TestHPX_ViewCtorPropEmbeddedDim.cpp b/lib/kokkos/containers/unit_tests/hpx/TestHPX_ViewCtorPropEmbeddedDim.cpp new file mode 100644 index 0000000000..fb9c263c83 --- /dev/null +++ b/lib/kokkos/containers/unit_tests/hpx/TestHPX_ViewCtorPropEmbeddedDim.cpp @@ -0,0 +1,47 @@ + +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include +#include + diff --git a/lib/kokkos/core/cmake/Dependencies.cmake b/lib/kokkos/core/cmake/Dependencies.cmake index 8d9872725e..9ad7660bdf 100644 --- a/lib/kokkos/core/cmake/Dependencies.cmake +++ b/lib/kokkos/core/cmake/Dependencies.cmake @@ -1,5 +1,5 @@ TRIBITS_PACKAGE_DEFINE_DEPENDENCIES( - LIB_OPTIONAL_TPLS Pthread CUDA HWLOC QTHREADS DLlib + LIB_OPTIONAL_TPLS Pthread CUDA HWLOC QTHREADS DLlib HPX TEST_OPTIONAL_TPLS CUSPARSE ) diff --git a/lib/kokkos/core/perf_test/CMakeLists.txt b/lib/kokkos/core/perf_test/CMakeLists.txt index d9c0f89413..d92462a357 100644 --- a/lib/kokkos/core/perf_test/CMakeLists.txt +++ b/lib/kokkos/core/perf_test/CMakeLists.txt @@ -47,6 +47,7 @@ TRIBITS_ADD_EXECUTABLE( PerformanceTest_TaskDAG SOURCES test_taskdag.cpp COMM serial mpi + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} ) TRIBITS_ADD_TEST( diff --git a/lib/kokkos/core/perf_test/Makefile b/lib/kokkos/core/perf_test/Makefile index a0ce1e2c31..ca98ca6dde 100644 --- a/lib/kokkos/core/perf_test/Makefile +++ b/lib/kokkos/core/perf_test/Makefile @@ -30,6 +30,7 @@ TARGETS = # OBJ_PERF = PerfTestMain.o gtest-all.o +OBJ_PERF += PerfTest_ExecSpacePartitioning.o OBJ_PERF += PerfTestGramSchmidt.o OBJ_PERF += PerfTestHexGrad.o OBJ_PERF += PerfTest_CustomReduction.o diff --git a/lib/kokkos/core/perf_test/PerfTestBlasKernels.hpp b/lib/kokkos/core/perf_test/PerfTestBlasKernels.hpp index bb2fb5fce5..ff9bf5a91b 100644 --- a/lib/kokkos/core/perf_test/PerfTestBlasKernels.hpp +++ b/lib/kokkos/core/perf_test/PerfTestBlasKernels.hpp @@ -44,6 +44,8 @@ #ifndef KOKKOS_BLAS_KERNELS_HPP #define KOKKOS_BLAS_KERNELS_HPP +#include + namespace Kokkos { template< class ConstVectorType , @@ -123,15 +125,10 @@ struct Dot { typedef typename Device::execution_space execution_space ; - typedef typename - Impl::StaticAssertSame< Impl::unsigned_< 1 > , - Impl::unsigned_< Type::Rank > >::type ok_rank ; + static_assert( static_cast(Type::Rank) == static_cast(1), + "Dot static_assert Fail: Rank != 1"); -/* typedef typename - Impl::StaticAssertSame< execution_space , - typename Type::execution_space >::type ok_device ;*/ - typedef double value_type ; #if 1 @@ -164,13 +161,8 @@ struct DotSingle { typedef typename Device::execution_space execution_space ; - typedef typename - Impl::StaticAssertSame< Impl::unsigned_< 1 > , - Impl::unsigned_< Type::Rank > >::type ok_rank ; - -/* typedef typename - Impl::StaticAssertSame< execution_space , - typename Type::execution_space >::type ok_device ;*/ + static_assert( static_cast(Type::Rank) == static_cast(1), + "DotSingle static_assert Fail: Rank != 1"); typedef double value_type ; @@ -204,25 +196,11 @@ struct Scale { typedef typename Device::execution_space execution_space ; -/* typedef typename - Impl::StaticAssertSame< execution_space , - typename ScalarType::execution_space >::type - ok_scalar_device ; + static_assert( static_cast(ScalarType::Rank) == static_cast(0), + "Scale static_assert Fail: ScalarType::Rank != 0"); - typedef typename - Impl::StaticAssertSame< execution_space , - typename VectorType::execution_space >::type - ok_vector_device ;*/ - - typedef typename - Impl::StaticAssertSame< Impl::unsigned_< 0 > , - Impl::unsigned_< ScalarType::Rank > >::type - ok_scalar_rank ; - - typedef typename - Impl::StaticAssertSame< Impl::unsigned_< 1 > , - Impl::unsigned_< VectorType::Rank > >::type - ok_vector_rank ; + static_assert( static_cast(VectorType::Rank) == static_cast(1), + "Scale static_assert Fail: VectorType::Rank != 1"); #if 1 typename ScalarType::const_type alpha ; @@ -251,35 +229,14 @@ struct AXPBY { typedef typename Device::execution_space execution_space ; -/* typedef typename - Impl::StaticAssertSame< execution_space , - typename ScalarType::execution_space >::type - ok_scalar_device ; + static_assert( static_cast(ScalarType::Rank) == static_cast(0), + "AXPBY static_assert Fail: ScalarType::Rank != 0"); - typedef typename - Impl::StaticAssertSame< execution_space , - typename ConstVectorType::execution_space >::type - ok_const_vector_device ; + static_assert( static_cast(ConstVectorType::Rank) == static_cast(1), + "AXPBY static_assert Fail: ConstVectorType::Rank != 1"); - typedef typename - Impl::StaticAssertSame< execution_space , - typename VectorType::execution_space >::type - ok_vector_device ;*/ - - typedef typename - Impl::StaticAssertSame< Impl::unsigned_< 0 > , - Impl::unsigned_< ScalarType::Rank > >::type - ok_scalar_rank ; - - typedef typename - Impl::StaticAssertSame< Impl::unsigned_< 1 > , - Impl::unsigned_< ConstVectorType::Rank > >::type - ok_const_vector_rank ; - - typedef typename - Impl::StaticAssertSame< Impl::unsigned_< 1 > , - Impl::unsigned_< VectorType::Rank > >::type - ok_vector_rank ; + static_assert( static_cast(VectorType::Rank) == static_cast(1), + "AXPBY static_assert Fail: VectorType::Rank != 1"); #if 1 typename ScalarType::const_type alpha , beta ; diff --git a/lib/kokkos/core/perf_test/PerfTestGramSchmidt.cpp b/lib/kokkos/core/perf_test/PerfTestGramSchmidt.cpp index b169b02903..d812b16d85 100644 --- a/lib/kokkos/core/perf_test/PerfTestGramSchmidt.cpp +++ b/lib/kokkos/core/perf_test/PerfTestGramSchmidt.cpp @@ -183,7 +183,7 @@ struct ModifiedGramSchmidt } } - execution_space::fence(); + execution_space().fence(); return timer.seconds(); } diff --git a/lib/kokkos/core/perf_test/PerfTestHexGrad.cpp b/lib/kokkos/core/perf_test/PerfTestHexGrad.cpp index b228dd2e2e..03285a375c 100644 --- a/lib/kokkos/core/perf_test/PerfTestHexGrad.cpp +++ b/lib/kokkos/core/perf_test/PerfTestHexGrad.cpp @@ -253,12 +253,12 @@ struct HexGrad double dt_min = 0 ; Kokkos::parallel_for( count , Init( coord ) ); - execution_space::fence(); + execution_space().fence(); for ( int i = 0 ; i < iter ; ++i ) { Kokkos::Timer timer ; Kokkos::parallel_for( count , HexGrad( coord , grad ) ); - execution_space::fence(); + execution_space().fence(); const double dt = timer.seconds(); if ( 0 == i ) dt_min = dt ; else dt_min = dt < dt_min ? dt : dt_min ; diff --git a/lib/kokkos/core/perf_test/PerfTestMDRange.hpp b/lib/kokkos/core/perf_test/PerfTestMDRange.hpp index 51affa6a2e..f433451f78 100644 --- a/lib/kokkos/core/perf_test/PerfTestMDRange.hpp +++ b/lib/kokkos/core/perf_test/PerfTestMDRange.hpp @@ -125,15 +125,15 @@ struct MultiDimRangePerf3D Kokkos::MDRangePolicy, execution_space > policy(point_type{{0,0,0}},point_type{{icount,jcount,kcount}},tile_type{{Ti,Tj,Tk}} ); Kokkos::parallel_for( policy_initA, Init(Atest, icount, jcount, kcount) ); - execution_space::fence(); + execution_space().fence(); Kokkos::parallel_for( policy_initB, Init(Btest, icount+2, jcount+2, kcount+2) ); - execution_space::fence(); + execution_space().fence(); for (int i = 0; i < iter; ++i) { Kokkos::Timer timer; Kokkos::parallel_for( policy, FunctorType(Atest, Btest, icount, jcount, kcount) ); - execution_space::fence(); + execution_space().fence(); const double dt = timer.seconds(); if ( 0 == i ) dt_min = dt ; else dt_min = dt < dt_min ? dt : dt_min ; @@ -189,15 +189,15 @@ struct MultiDimRangePerf3D Kokkos::MDRangePolicy, execution_space > policy({{0,0,0}},{{icount,jcount,kcount}},{{Ti,Tj,Tk}} ); Kokkos::parallel_for( policy_initA, Init(Atest, icount, jcount, kcount) ); - execution_space::fence(); + execution_space().fence(); Kokkos::parallel_for( policy_initB, Init(Btest, icount+2, jcount+2, kcount+2) ); - execution_space::fence(); + execution_space().fence(); for (int i = 0; i < iter; ++i) { Kokkos::Timer timer; Kokkos::parallel_for( policy, FunctorType(Atest, Btest, icount, jcount, kcount) ); - execution_space::fence(); + execution_space().fence(); const double dt = timer.seconds(); if ( 0 == i ) dt_min = dt ; else dt_min = dt < dt_min ? dt : dt_min ; @@ -368,15 +368,15 @@ struct RangePolicyCollapseTwo double dt_min = 0; Kokkos::parallel_for( policy, Init(Atest,icount,jcount,kcount) ); - execution_space::fence(); + execution_space().fence(); Kokkos::parallel_for( policy_initB, Init(Btest,icount+2,jcount+2,kcount+2) ); - execution_space::fence(); + execution_space().fence(); for (int i = 0; i < iter; ++i) { Kokkos::Timer timer; Kokkos::parallel_for(policy, FunctorType(Atest, Btest, icount, jcount, kcount)); - execution_space::fence(); + execution_space().fence(); const double dt = timer.seconds(); if ( 0 == i ) dt_min = dt ; else dt_min = dt < dt_min ? dt : dt_min ; @@ -513,15 +513,15 @@ struct RangePolicyCollapseAll double dt_min = 0; Kokkos::parallel_for( policy, Init(Atest,icount,jcount,kcount) ); - execution_space::fence(); + execution_space().fence(); Kokkos::parallel_for( policy_initB, Init(Btest,icount+2,jcount+2,kcount+2) ); - execution_space::fence(); + execution_space().fence(); for (int i = 0; i < iter; ++i) { Kokkos::Timer timer; Kokkos::parallel_for(policy, FunctorType(Atest, Btest, icount, jcount, kcount)); - execution_space::fence(); + execution_space().fence(); const double dt = timer.seconds(); if ( 0 == i ) dt_min = dt ; else dt_min = dt < dt_min ? dt : dt_min ; diff --git a/lib/kokkos/core/perf_test/PerfTest_ExecSpacePartitioning.cpp b/lib/kokkos/core/perf_test/PerfTest_ExecSpacePartitioning.cpp new file mode 100644 index 0000000000..2fc889beed --- /dev/null +++ b/lib/kokkos/core/perf_test/PerfTest_ExecSpacePartitioning.cpp @@ -0,0 +1,564 @@ +#include +#include +#include + + +namespace Test { + +namespace { + template + struct SpaceInstance { + static ExecSpace create() { + return ExecSpace(); + } + static void destroy(ExecSpace&) { + } + static bool overlap() { + return false; + } + }; + + #ifndef KOKKOS_ENABLE_DEBUG + #ifdef KOKKOS_ENABLE_CUDA + template<> + struct SpaceInstance { + static Kokkos::Cuda create() { + cudaStream_t stream; + cudaStreamCreate(&stream); + return Kokkos::Cuda(stream); + } + static void destroy(Kokkos::Cuda& space) { + cudaStream_t stream = space.cuda_stream(); + cudaStreamDestroy(stream); + } + static bool overlap() { + bool value = true; + auto local_rank_str = std::getenv("CUDA_LAUNCH_BLOCKING"); + if(local_rank_str) { + value = (std::atoi(local_rank_str)==0); + } + return value; + } + }; + #endif + #endif +} + +struct FunctorRange { + int M,R; + Kokkos::View a; + FunctorRange(int M_, int R_, Kokkos::View a_):M(M_),R(R_),a(a_){} + KOKKOS_INLINE_FUNCTION + void operator() (const int i) const { + for(int r=0;r a; + FunctorMDRange(int M_, int R_, Kokkos::View a_):M(M_),R(R_),a(a_){} + KOKKOS_INLINE_FUNCTION + void operator() (const int i, const int) const { + for(int j=0;j a; + FunctorTeam(int M_, int R_, Kokkos::View a_):M(M_),R(R_),a(a_){} + KOKKOS_INLINE_FUNCTION + void operator() (const Kokkos::TeamPolicy::member_type& team) const { + int i = team.league_rank(); + for(int r=0;r a; + FunctorRangeReduce(int M_, int R_, Kokkos::View a_):M(M_),R(R_),a(a_){} + KOKKOS_INLINE_FUNCTION + void operator() (const int i, double& tmp) const { + for(int r=0;r a; + FunctorMDRangeReduce(int M_, int R_, Kokkos::View a_):M(M_),R(R_),a(a_){} + KOKKOS_INLINE_FUNCTION + void operator() (const int i, const int, double& tmp) const { + for(int j=0;j a; + FunctorTeamReduce(int M_, int R_, Kokkos::View a_):M(M_),R(R_),a(a_){} + KOKKOS_INLINE_FUNCTION + void operator() (const Kokkos::TeamPolicy::member_type& team, double& tmp) const { + int i = team.league_rank(); + for(int r=0;r::create(); + TEST_EXECSPACE space2 = SpaceInstance::create(); + + Kokkos::View a("A",N,M); + FunctorRange f(M,R,a); + FunctorRangeReduce fr(M,R,a); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel0", + Kokkos::RangePolicy(0,N), FunctorRange(M,R,a)); + + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel1", + Kokkos::Experimental::require( + Kokkos::RangePolicy(space1,0,N), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , f); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel2", + Kokkos::Experimental::require( + Kokkos::RangePolicy(space2,0,N), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , f); + Kokkos::fence(); + + Kokkos::Timer timer; + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel3", + Kokkos::Experimental::require( + Kokkos::RangePolicy(space,0,N), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , f); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel4", + Kokkos::Experimental::require( + Kokkos::RangePolicy(space,0,N), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , f); + Kokkos::fence(); + + timer.reset(); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel5", + Kokkos::Experimental::require( + Kokkos::RangePolicy(space1,0,N), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , FunctorRange(M,R,a)); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel6", + Kokkos::Experimental::require( + Kokkos::RangePolicy(space2,0,N), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , FunctorRange(M,R,a)); + Kokkos::fence(); + double time_overlap = timer.seconds(); + + timer.reset(); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel7", + Kokkos::Experimental::require( + Kokkos::RangePolicy(space,0,N), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , f); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel8", + Kokkos::Experimental::require( + Kokkos::RangePolicy(space,0,N), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , f); + Kokkos::fence(); + double time_end = timer.seconds(); + + if(SpaceInstance::overlap()) { + ASSERT_TRUE( (time_end > 1.5*time_overlap) ); + } + printf("Time RangePolicy: NonOverlap: %lf Time Overlap: %lf\n",time_end,time_overlap); + + Kokkos::View result("result"); + Kokkos::View result1("result1"); + Kokkos::View result2("result2"); + Kokkos::View h_result("h_result"); + Kokkos::View h_result1("h_result1"); + Kokkos::View h_result2("h_result2"); + + timer.reset(); + Kokkos::parallel_reduce("default_exec::overlap_range_policy::kernel_reduce", + Kokkos::Experimental::require( + Kokkos::RangePolicy(space,0,N), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , fr, result); + Kokkos::fence(); + double time_fenced = timer.seconds(); + Kokkos::deep_copy(h_result,result); + + timer.reset(); + Kokkos::parallel_reduce("default_exec::overlap_range_policy::kernel_reduce", + Kokkos::Experimental::require( + Kokkos::RangePolicy(space,0,N), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , fr, result); + double time_not_fenced = timer.seconds(); + Kokkos::fence(); + if(SpaceInstance::overlap()) { + ASSERT_TRUE(time_fenced>2.0*time_not_fenced); + } + + timer.reset(); + Kokkos::parallel_reduce("default_exec::overlap_range_policy::kernel_reduce", + Kokkos::Experimental::require( + Kokkos::RangePolicy(space,0,N), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , fr, result); + Kokkos::parallel_reduce("default_exec::overlap_range_policy::kernel_reduce", + Kokkos::Experimental::require( + Kokkos::RangePolicy(space,0,N), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , fr, result); + Kokkos::fence(); + double time_no_overlapped_reduce = timer.seconds(); + + timer.reset(); + Kokkos::parallel_reduce("default_exec::overlap_range_policy::kernel_reduce", + Kokkos::Experimental::require( + Kokkos::RangePolicy(space1,0,N), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , fr, result1); + Kokkos::parallel_reduce("default_exec::overlap_range_policy::kernel_reduce", + Kokkos::Experimental::require( + Kokkos::RangePolicy(space2,0,N), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , fr, result2); + Kokkos::fence(); + double time_overlapped_reduce = timer.seconds(); + + Kokkos::deep_copy(h_result2,result2); + Kokkos::deep_copy(h_result1,result1); + + ASSERT_EQ(h_result1(),h_result()); + ASSERT_EQ(h_result2(),h_result()); + + if(SpaceInstance::overlap()) { + ASSERT_TRUE(time_overlapped_reduce < 1.5*time_no_overlapped_reduce); + } + printf("Time RangePolicy Reduce: NonOverlap: %lf Time Overlap: %lf\n",time_no_overlapped_reduce,time_overlapped_reduce); + SpaceInstance::destroy(space1); + SpaceInstance::destroy(space2); +} + +TEST_F( default_exec, overlap_mdrange_policy ) { + int N = 200; + int M = 10000; + int R = 10; + + TEST_EXECSPACE space; + TEST_EXECSPACE space1 = SpaceInstance::create(); + TEST_EXECSPACE space2 = SpaceInstance::create(); + + Kokkos::View a("A",N,M); + FunctorMDRange f(M,R,a); + FunctorMDRangeReduce fr(M,R,a); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel0", + Kokkos::Experimental::require( + Kokkos::MDRangePolicy>({0,0},{N,R}), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , FunctorMDRange(M,R,a)); + + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel1", + Kokkos::Experimental::require( + Kokkos::MDRangePolicy>(space1,{0,0},{N,R}), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , f); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel2", + Kokkos::Experimental::require( + Kokkos::MDRangePolicy>(space2,{0,0},{N,R}), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , f); + Kokkos::fence(); + + Kokkos::Timer timer; + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel3", + Kokkos::Experimental::require( + Kokkos::MDRangePolicy>(space,{0,0},{N,R}), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , f); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel4", + Kokkos::Experimental::require( + Kokkos::MDRangePolicy>(space,{0,0},{N,R}), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , f); + Kokkos::fence(); + + timer.reset(); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel5", + Kokkos::Experimental::require( + Kokkos::MDRangePolicy>(space1,{0,0},{N,R}), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , FunctorMDRange(M,R,a)); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel6", + Kokkos::Experimental::require( + Kokkos::MDRangePolicy>(space2,{0,0},{N,R}), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , FunctorMDRange(M,R,a)); + Kokkos::fence(); + double time_overlap = timer.seconds(); + + timer.reset(); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel7", + Kokkos::Experimental::require( + Kokkos::MDRangePolicy>(space,{0,0},{N,R}), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , f); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel8", + Kokkos::Experimental::require( + Kokkos::MDRangePolicy>(space,{0,0},{N,R}), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , f); + Kokkos::fence(); + double time_end = timer.seconds(); + + if(SpaceInstance::overlap()) { + ASSERT_TRUE( (time_end > 1.5*time_overlap) ); + } + printf("Time MDRangePolicy: NonOverlap: %lf Time Overlap: %lf\n",time_end,time_overlap); + + Kokkos::View result("result"); + Kokkos::View result1("result1"); + Kokkos::View result2("result2"); + Kokkos::View h_result("h_result"); + Kokkos::View h_result1("h_result1"); + Kokkos::View h_result2("h_result2"); + + timer.reset(); + Kokkos::parallel_reduce("default_exec::overlap_mdrange_policy::kernel_reduce", + Kokkos::Experimental::require( + Kokkos::MDRangePolicy>(space,{0,0},{N,R}), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , fr, result); + Kokkos::fence(); + double time_fenced = timer.seconds(); + Kokkos::deep_copy(h_result,result); + + timer.reset(); + Kokkos::parallel_reduce("default_exec::overlap_mdrange_policy::kernel_reduce", + Kokkos::Experimental::require( + Kokkos::MDRangePolicy>(space,{0,0},{N,R}), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , fr, result); + double time_not_fenced = timer.seconds(); + Kokkos::fence(); + if(SpaceInstance::overlap()) { + ASSERT_TRUE(time_fenced>2.0*time_not_fenced); + } + + timer.reset(); + Kokkos::parallel_reduce("default_exec::overlap_mdrange_policy::kernel_reduce", + Kokkos::Experimental::require( + Kokkos::MDRangePolicy>(space,{0,0},{N,R}), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , fr, result); + Kokkos::parallel_reduce("default_exec::overlap_mdrange_policy::kernel_reduce", + Kokkos::Experimental::require( + Kokkos::MDRangePolicy>(space,{0,0},{N,R}), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , fr, result); + Kokkos::fence(); + double time_no_overlapped_reduce = timer.seconds(); + + timer.reset(); + Kokkos::parallel_reduce("default_exec::overlap_mdrange_policy::kernel_reduce", + Kokkos::Experimental::require( + Kokkos::MDRangePolicy>(space1,{0,0},{N,R}), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , fr, result1); + Kokkos::parallel_reduce("default_exec::overlap_mdrange_policy::kernel_reduce", + Kokkos::Experimental::require( + Kokkos::MDRangePolicy>(space2,{0,0},{N,R}), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , fr, result2); + Kokkos::fence(); + double time_overlapped_reduce = timer.seconds(); + + Kokkos::deep_copy(h_result2,result2); + Kokkos::deep_copy(h_result1,result1); + + ASSERT_EQ(h_result1(),h_result()); + ASSERT_EQ(h_result2(),h_result()); + + if(SpaceInstance::overlap()) { + ASSERT_TRUE(time_overlapped_reduce < 1.5*time_no_overlapped_reduce); + } + printf("Time MDRangePolicy Reduce: NonOverlap: %lf Time Overlap: %lf\n",time_no_overlapped_reduce,time_overlapped_reduce); + SpaceInstance::destroy(space2); + SpaceInstance::destroy(space1); + +} + +TEST_F( default_exec, overlap_team_policy ) { + int N = 20; + int M = 1000000; + int R = 10; + + TEST_EXECSPACE space; + TEST_EXECSPACE space1 = SpaceInstance::create(); + TEST_EXECSPACE space2 = SpaceInstance::create(); + + Kokkos::View a("A",N,M); + FunctorTeam f(M,R,a); + FunctorTeamReduce fr(M,R,a); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel0", + Kokkos::Experimental::require( + Kokkos::TeamPolicy(N,Kokkos::AUTO), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , FunctorTeam(M,R,a)); + + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel1", + Kokkos::Experimental::require( + Kokkos::TeamPolicy(space1,N,Kokkos::AUTO), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , f); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel2", + Kokkos::Experimental::require( + Kokkos::TeamPolicy(space2,N,Kokkos::AUTO), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , f); + Kokkos::fence(); + + Kokkos::Timer timer; + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel3", + Kokkos::Experimental::require( + Kokkos::TeamPolicy(space,N,Kokkos::AUTO), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , f); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel4", + Kokkos::Experimental::require( + Kokkos::TeamPolicy(space,N,Kokkos::AUTO), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , f); + Kokkos::fence(); + + timer.reset(); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel5", + Kokkos::Experimental::require( + Kokkos::TeamPolicy(space1,N,Kokkos::AUTO), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , FunctorTeam(M,R,a)); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel6", + Kokkos::Experimental::require( + Kokkos::TeamPolicy(space2,N,Kokkos::AUTO), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , FunctorTeam(M,R,a)); + Kokkos::fence(); + double time_overlap = timer.seconds(); + + timer.reset(); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel7", + Kokkos::Experimental::require( + Kokkos::TeamPolicy(space,N,Kokkos::AUTO), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , f); + Kokkos::parallel_for("default_exec::overlap_range_policy::kernel8", + Kokkos::Experimental::require( + Kokkos::TeamPolicy(space,N,Kokkos::AUTO), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , f); + Kokkos::fence(); + double time_end = timer.seconds(); + + if(SpaceInstance::overlap()) { + ASSERT_TRUE( (time_end > 1.5*time_overlap) ); + } + printf("Time TeamPolicy: NonOverlap: %lf Time Overlap: %lf\n",time_end,time_overlap); + + Kokkos::View result("result"); + Kokkos::View result1("result1"); + Kokkos::View result2("result2"); + Kokkos::View h_result("h_result"); + Kokkos::View h_result1("h_result1"); + Kokkos::View h_result2("h_result2"); + + timer.reset(); + Kokkos::parallel_reduce("default_exec::overlap_team_policy::kernel_reduce", + Kokkos::Experimental::require( + Kokkos::TeamPolicy(space,N,Kokkos::AUTO), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , fr, result); + Kokkos::fence(); + double time_fenced = timer.seconds(); + Kokkos::deep_copy(h_result,result); + + timer.reset(); + Kokkos::parallel_reduce("default_exec::overlap_team_policy::kernel_reduce", + Kokkos::Experimental::require( + Kokkos::TeamPolicy(space,N,Kokkos::AUTO), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , fr, result); + double time_not_fenced = timer.seconds(); + Kokkos::fence(); + if(SpaceInstance::overlap()) { + ASSERT_TRUE(time_fenced>2.0*time_not_fenced); + } + timer.reset(); + Kokkos::parallel_reduce("default_exec::overlap_team_policy::kernel_reduce", + Kokkos::Experimental::require( + Kokkos::TeamPolicy(space,N,Kokkos::AUTO), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , fr, result); + Kokkos::parallel_reduce("default_exec::overlap_team_policy::kernel_reduce", + Kokkos::Experimental::require( + Kokkos::TeamPolicy(space,N,Kokkos::AUTO), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , fr, result); + Kokkos::fence(); + double time_no_overlapped_reduce = timer.seconds(); + + timer.reset(); + Kokkos::parallel_reduce("default_exec::overlap_team_policy::kernel_reduce", + Kokkos::Experimental::require( + Kokkos::TeamPolicy(space1,N,Kokkos::AUTO), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , fr, result1); + Kokkos::parallel_reduce("default_exec::overlap_team_policy::kernel_reduce", + Kokkos::Experimental::require( + Kokkos::TeamPolicy(space2,N,Kokkos::AUTO), + Kokkos::Experimental::WorkItemProperty::HintLightWeight) + , fr, result2); + Kokkos::fence(); + double time_overlapped_reduce = timer.seconds(); + + Kokkos::deep_copy(h_result2,result2); + Kokkos::deep_copy(h_result1,result1); + + ASSERT_EQ(h_result1(),h_result()); + ASSERT_EQ(h_result2(),h_result()); + + if(SpaceInstance::overlap()) { + ASSERT_TRUE(time_overlapped_reduce < 1.5*time_no_overlapped_reduce); + } + printf("Time TeamPolicy Reduce: NonOverlap: %lf Time Overlap: %lf\n",time_no_overlapped_reduce,time_overlapped_reduce); + SpaceInstance::destroy(space1); + SpaceInstance::destroy(space2); +} +} diff --git a/lib/kokkos/core/perf_test/PerfTest_ViewAllocate.cpp b/lib/kokkos/core/perf_test/PerfTest_ViewAllocate.cpp index 7d64591d9f..685194c150 100644 --- a/lib/kokkos/core/perf_test/PerfTest_ViewAllocate.cpp +++ b/lib/kokkos/core/perf_test/PerfTest_ViewAllocate.cpp @@ -121,6 +121,7 @@ void run_allocateview_tests(int N, int R) { Kokkos::parallel_for(N8, KOKKOS_LAMBDA (const int& i) { a_ptr[i] = 0.0; }); + Kokkos::fence(); Kokkos::kokkos_free(a_ptr); } time_raw = timer.seconds()/R; diff --git a/lib/kokkos/core/perf_test/PerfTest_ViewCopy.hpp b/lib/kokkos/core/perf_test/PerfTest_ViewCopy.hpp index 3f46187957..eff31c69bb 100644 --- a/lib/kokkos/core/perf_test/PerfTest_ViewCopy.hpp +++ b/lib/kokkos/core/perf_test/PerfTest_ViewCopy.hpp @@ -95,6 +95,7 @@ void run_deepcopyview_tests123(int N, int R) { a_ptr[i] = b_ptr[i]; }); } + Kokkos::fence(); time_raw = timer.seconds()/R; } #endif @@ -135,6 +136,7 @@ void run_deepcopyview_tests45(int N, int R) { a_ptr[i] = b_ptr[i]; }); } + Kokkos::fence(); time_raw = timer.seconds()/R; } #endif @@ -169,6 +171,7 @@ void run_deepcopyview_tests6(int N, int R) { a_ptr[i] = b_ptr[i]; }); } + Kokkos::fence(); time_raw = timer.seconds()/R; } #endif @@ -202,6 +205,7 @@ void run_deepcopyview_tests7(int N, int R) { a_ptr[i] = b_ptr[i]; }); } + Kokkos::fence(); time_raw = timer.seconds()/R; } #endif @@ -235,6 +239,7 @@ void run_deepcopyview_tests8(int N, int R) { a_ptr[i] = b_ptr[i]; }); } + Kokkos::fence(); time_raw = timer.seconds()/R; } #endif diff --git a/lib/kokkos/core/perf_test/PerfTest_ViewFill.hpp b/lib/kokkos/core/perf_test/PerfTest_ViewFill.hpp index c50d13d1ed..b17356f0c8 100644 --- a/lib/kokkos/core/perf_test/PerfTest_ViewFill.hpp +++ b/lib/kokkos/core/perf_test/PerfTest_ViewFill.hpp @@ -90,6 +90,7 @@ void run_fillview_tests123(int N, int R) { a_ptr[i] = 1.1; }); } + Kokkos::fence(); time_raw = timer.seconds()/R; } #endif @@ -126,6 +127,7 @@ void run_fillview_tests45(int N, int R) { a_ptr[i] = 1.1; }); } + Kokkos::fence(); time_raw = timer.seconds()/R; } #endif @@ -157,6 +159,7 @@ void run_fillview_tests6(int N, int R) { a_ptr[i] = 1.1; }); } + Kokkos::fence(); time_raw = timer.seconds()/R; } #endif @@ -187,6 +190,7 @@ void run_fillview_tests7(int N, int R) { a_ptr[i] = 1.1; }); } + Kokkos::fence(); time_raw = timer.seconds()/R; } #endif @@ -217,6 +221,7 @@ void run_fillview_tests8(int N, int R) { a_ptr[i] = 1.1; }); } + Kokkos::fence(); time_raw = timer.seconds()/R; } #endif diff --git a/lib/kokkos/core/perf_test/PerfTest_ViewResize.hpp b/lib/kokkos/core/perf_test/PerfTest_ViewResize.hpp index 2720f4855c..b5019b467a 100644 --- a/lib/kokkos/core/perf_test/PerfTest_ViewResize.hpp +++ b/lib/kokkos/core/perf_test/PerfTest_ViewResize.hpp @@ -95,7 +95,9 @@ void run_resizeview_tests123(int N, int R) { Kokkos::parallel_for(N8, KOKKOS_LAMBDA (const int& i) { a1_ptr[i] = a_ptr[i]; }); + Kokkos::fence(); } + Kokkos::fence(); time_raw = timer.seconds()/R; } #endif @@ -143,7 +145,9 @@ void run_resizeview_tests45(int N, int R) { Kokkos::parallel_for(N8, KOKKOS_LAMBDA (const int& i) { a1_ptr[i] = a_ptr[i]; }); + Kokkos::fence(); } + Kokkos::fence(); time_raw = timer.seconds()/R; } #endif @@ -181,7 +185,9 @@ void run_resizeview_tests6(int N, int R) { Kokkos::parallel_for(N8, KOKKOS_LAMBDA (const int& i) { a1_ptr[i] = a_ptr[i]; }); + Kokkos::fence(); } + Kokkos::fence(); time_raw = timer.seconds()/R; } #endif @@ -218,7 +224,9 @@ void run_resizeview_tests7(int N, int R) { Kokkos::parallel_for(N8, KOKKOS_LAMBDA (const int& i) { a1_ptr[i] = a_ptr[i]; }); + Kokkos::fence(); } + Kokkos::fence(); time_raw = timer.seconds()/R; } #endif @@ -255,7 +263,9 @@ void run_resizeview_tests8(int N, int R) { Kokkos::parallel_for(N8, KOKKOS_LAMBDA (const int& i) { a1_ptr[i] = a_ptr[i]; }); + Kokkos::fence(); } + Kokkos::fence(); time_raw = timer.seconds()/R; } #endif diff --git a/lib/kokkos/core/perf_test/test_atomic.cpp b/lib/kokkos/core/perf_test/test_atomic.cpp index 6bb22e4e30..24e4f015d3 100644 --- a/lib/kokkos/core/perf_test/test_atomic.cpp +++ b/lib/kokkos/core/perf_test/test_atomic.cpp @@ -69,7 +69,7 @@ typedef Kokkos::DefaultExecutionSpace exec_space; #define WHITE 8 void textcolor(int attr, int fg, int bg) -{ char command[13]; +{ char command[40]; /* Command is the control command to the terminal */ sprintf(command, "%c[%d;%d;%dm", 0x1B, attr, fg + 30, bg + 40); @@ -85,7 +85,7 @@ struct ZeroFunctor{ typedef typename Kokkos::View::HostMirror h_type; type data; KOKKOS_INLINE_FUNCTION - void operator()(int i) const { + void operator()(int) const { data() = 0; } }; @@ -101,7 +101,7 @@ struct AddFunctor{ type data; KOKKOS_INLINE_FUNCTION - void operator()(int i) const { + void operator()(int) const { Kokkos::atomic_fetch_add(&data(),(T)1); } }; @@ -113,12 +113,12 @@ T AddLoop(int loop) { typename ZeroFunctor::h_type h_data("HData"); f_zero.data = data; Kokkos::parallel_for(1,f_zero); - exec_space::fence(); + exec_space().fence(); struct AddFunctor f_add; f_add.data = data; Kokkos::parallel_for(loop,f_add); - exec_space::fence(); + exec_space().fence(); Kokkos::deep_copy(h_data,data); T val = h_data(); @@ -132,7 +132,7 @@ struct AddNonAtomicFunctor{ type data; KOKKOS_INLINE_FUNCTION - void operator()(int i) const { + void operator()(int) const { data()+=(T)1; } }; @@ -145,12 +145,12 @@ T AddLoopNonAtomic(int loop) { f_zero.data = data; Kokkos::parallel_for(1,f_zero); - exec_space::fence(); + exec_space().fence(); struct AddNonAtomicFunctor f_add; f_add.data = data; Kokkos::parallel_for(loop,f_add); - exec_space::fence(); + exec_space().fence(); Kokkos::deep_copy(h_data,data); T val = h_data(); @@ -178,7 +178,7 @@ struct CASFunctor{ type data; KOKKOS_INLINE_FUNCTION - void operator()(int i) const { + void operator()(int) const { T old = data(); T newval, assumed; do { @@ -197,12 +197,12 @@ T CASLoop(int loop) { typename ZeroFunctor::h_type h_data("HData"); f_zero.data = data; Kokkos::parallel_for(1,f_zero); - exec_space::fence(); + exec_space().fence(); struct CASFunctor f_cas; f_cas.data = data; Kokkos::parallel_for(loop,f_cas); - exec_space::fence(); + exec_space().fence(); Kokkos::deep_copy(h_data,data); T val = h_data(); @@ -217,7 +217,7 @@ struct CASNonAtomicFunctor{ type data; KOKKOS_INLINE_FUNCTION - void operator()(int i) const { + void operator()(int) const { volatile T assumed; volatile T newval; bool fail=1; @@ -240,12 +240,12 @@ T CASLoopNonAtomic(int loop) { typename ZeroFunctor::h_type h_data("HData"); f_zero.data = data; Kokkos::parallel_for(1,f_zero); - exec_space::fence(); + exec_space().fence(); struct CASNonAtomicFunctor f_cas; f_cas.data = data; Kokkos::parallel_for(loop,f_cas); - exec_space::fence(); + exec_space().fence(); Kokkos::deep_copy(h_data,data); T val = h_data(); @@ -296,19 +296,19 @@ T ExchLoop(int loop) { typename ZeroFunctor::h_type h_data("HData"); f_zero.data = data; Kokkos::parallel_for(1,f_zero); - exec_space::fence(); + exec_space().fence(); typename ZeroFunctor::type data2("Data"); typename ZeroFunctor::h_type h_data2("HData"); f_zero.data = data2; Kokkos::parallel_for(1,f_zero); - exec_space::fence(); + exec_space().fence(); struct ExchFunctor f_exch; f_exch.data = data; f_exch.data2 = data2; Kokkos::parallel_for(loop,f_exch); - exec_space::fence(); + exec_space().fence(); Kokkos::deep_copy(h_data,data); Kokkos::deep_copy(h_data2,data2); @@ -339,19 +339,19 @@ T ExchLoopNonAtomic(int loop) { typename ZeroFunctor::h_type h_data("HData"); f_zero.data = data; Kokkos::parallel_for(1,f_zero); - exec_space::fence(); + exec_space().fence(); typename ZeroFunctor::type data2("Data"); typename ZeroFunctor::h_type h_data2("HData"); f_zero.data = data2; Kokkos::parallel_for(1,f_zero); - exec_space::fence(); + exec_space().fence(); struct ExchNonAtomicFunctor f_exch; f_exch.data = data; f_exch.data2 = data2; Kokkos::parallel_for(loop,f_exch); - exec_space::fence(); + exec_space().fence(); Kokkos::deep_copy(h_data,data); Kokkos::deep_copy(h_data2,data2); diff --git a/lib/kokkos/core/perf_test/test_mempool.cpp b/lib/kokkos/core/perf_test/test_mempool.cpp index 9fd58eda91..c47730ec69 100644 --- a/lib/kokkos/core/perf_test/test_mempool.cpp +++ b/lib/kokkos/core/perf_test/test_mempool.cpp @@ -153,6 +153,7 @@ struct TestFunctor { typedef Kokkos::RangePolicy< ExecSpace , TagDel > policy ; Kokkos::parallel_for( policy(0,range_iter), *this ); + Kokkos::fence(); } //---------------------------------------- diff --git a/lib/kokkos/core/perf_test/test_taskdag.cpp b/lib/kokkos/core/perf_test/test_taskdag.cpp index 8d5e1c475f..41198edfe1 100644 --- a/lib/kokkos/core/perf_test/test_taskdag.cpp +++ b/lib/kokkos/core/perf_test/test_taskdag.cpp @@ -92,27 +92,26 @@ long fib_alloc_count( long n ) return count[ n & mask ]; } -template< class Space > +template< class Scheduler > struct TestFib { - using Scheduler = Kokkos::TaskScheduler< Space > ; using MemorySpace = typename Scheduler::memory_space ; using MemberType = typename Scheduler::member_type ; - using FutureType = Kokkos::Future< long , Space > ; + using FutureType = Kokkos::BasicFuture< long , Scheduler > ; typedef long value_type ; - Scheduler sched ; FutureType dep[2] ; const value_type n ; KOKKOS_INLINE_FUNCTION - TestFib( const Scheduler & arg_sched , const value_type arg_n ) - : sched( arg_sched ), dep{} , n( arg_n ) {} + TestFib( const value_type arg_n ) + : dep{} , n( arg_n ) {} KOKKOS_INLINE_FUNCTION - void operator()( const MemberType & , value_type & result ) noexcept + void operator()( MemberType & member, value_type & result ) noexcept { + auto& sched = member.scheduler(); if ( n < 2 ) { result = n ; } @@ -126,13 +125,13 @@ struct TestFib { dep[1] = Kokkos::task_spawn ( Kokkos::TaskSingle( sched, Kokkos::TaskPriority::High ) - , TestFib( sched, n - 2 ) ); + , TestFib( n - 2 ) ); dep[0] = Kokkos::task_spawn ( Kokkos::TaskSingle( sched ) - , TestFib( sched, n - 1 ) ); + , TestFib( n - 1 ) ); - Kokkos::Future< ExecSpace > fib_all = Kokkos::when_all( dep, 2 ); + auto fib_all = sched.when_all( dep, 2 ); if ( ! dep[0].is_null() && ! dep[1].is_null() && ! fib_all.is_null() ) { // High priority to retire this branch. @@ -202,13 +201,15 @@ int main( int argc , char* argv[] ) return -1; } - typedef TestFib< ExecSpace > Functor ; + using Scheduler = Kokkos::TaskSchedulerMultiple; + + typedef TestFib< Scheduler > Functor ; Kokkos::initialize(argc,argv); { - Functor::Scheduler sched( Functor::MemorySpace() + Scheduler sched( Functor::MemorySpace() , total_alloc_size , min_block_size , max_block_size @@ -217,21 +218,21 @@ int main( int argc , char* argv[] ) Functor::FutureType f = Kokkos::host_spawn( Kokkos::TaskSingle( sched ) - , Functor( sched , fib_input ) + , Functor( fib_input ) ); Kokkos::wait( sched ); test_result = f.get(); - task_count_max = sched.allocated_task_count_max(); - task_count_accum = sched.allocated_task_count_accum(); + //task_count_max = sched.allocated_task_count_max(); + //task_count_accum = sched.allocated_task_count_accum(); - if ( number_alloc != task_count_accum ) { - std::cout << " number_alloc( " << number_alloc << " )" - << " != task_count_accum( " << task_count_accum << " )" - << std::endl ; - } + //if ( number_alloc != task_count_accum ) { + // std::cout << " number_alloc( " << number_alloc << " )" + // << " != task_count_accum( " << task_count_accum << " )" + // << std::endl ; + //} if ( fib_output != test_result ) { std::cout << " answer( " << fib_output << " )" @@ -239,7 +240,7 @@ int main( int argc , char* argv[] ) << std::endl ; } - if ( fib_output != test_result || number_alloc != task_count_accum ) { + if ( fib_output != test_result) { // || number_alloc != task_count_accum ) { printf(" TEST FAILED\n"); return -1; } @@ -252,7 +253,7 @@ int main( int argc , char* argv[] ) Functor::FutureType ftmp = Kokkos::host_spawn( Kokkos::TaskSingle( sched ) - , Functor( sched , fib_input ) + , Functor( fib_input ) ); Kokkos::wait( sched ); diff --git a/lib/kokkos/core/src/CMakeLists.txt b/lib/kokkos/core/src/CMakeLists.txt index ab7f3f55c7..a941c5da0c 100644 --- a/lib/kokkos/core/src/CMakeLists.txt +++ b/lib/kokkos/core/src/CMakeLists.txt @@ -61,6 +61,16 @@ IF(KOKKOS_LEGACY_TRIBITS) #----------------------------------------------------------------------------- + FILE(GLOB HEADERS_HPX HPX/*.hpp) + FILE(GLOB SOURCES_HPX HPX/*.cpp) + + LIST(APPEND HEADERS_PRIVATE ${HEADERS_HPX} ) + LIST(APPEND SOURCES ${SOURCES_HPX} ) + + INSTALL(FILES ${HEADERS_HPX} DESTINATION ${TRILINOS_INCDIR}/HPX/) + + #----------------------------------------------------------------------------- + FILE(GLOB HEADERS_CUDA Cuda/*.hpp) FILE(GLOB SOURCES_CUDA Cuda/*.cpp) diff --git a/lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp b/lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp deleted file mode 100644 index c31b7f5b5d..0000000000 --- a/lib/kokkos/core/src/Cuda/Kokkos_CudaExec.hpp +++ /dev/null @@ -1,419 +0,0 @@ -/* -//@HEADER -// ************************************************************************ -// -// Kokkos v. 2.0 -// Copyright (2014) Sandia Corporation -// -// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, -// the U.S. Government retains certain rights in this software. -// -// Redistribution and use in source and binary forms, with or without -// modification, are permitted provided that the following conditions are -// met: -// -// 1. Redistributions of source code must retain the above copyright -// notice, this list of conditions and the following disclaimer. -// -// 2. Redistributions in binary form must reproduce the above copyright -// notice, this list of conditions and the following disclaimer in the -// documentation and/or other materials provided with the distribution. -// -// 3. Neither the name of the Corporation nor the names of the -// contributors may be used to endorse or promote products derived from -// this software without specific prior written permission. -// -// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY -// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE -// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR -// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE -// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, -// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, -// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR -// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF -// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING -// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS -// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. -// -// Questions? Contact Christian R. Trott (crtrott@sandia.gov) -// -// ************************************************************************ -//@HEADER -*/ - -#ifndef KOKKOS_CUDAEXEC_HPP -#define KOKKOS_CUDAEXEC_HPP - -#include -#ifdef KOKKOS_ENABLE_CUDA - -#include -#include -#include -#include -#include -#include -#include - -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -namespace Kokkos { -namespace Impl { - -struct CudaTraits { - enum { WarpSize = 32 /* 0x0020 */ }; - enum { WarpIndexMask = 0x001f /* Mask for warpindex */ }; - enum { WarpIndexShift = 5 /* WarpSize == 1 << WarpShift */ }; - - enum { SharedMemoryBanks = 32 /* Compute device 2.0 */ }; - enum { SharedMemoryCapacity = 0x0C000 /* 48k shared / 16k L1 Cache */ }; - enum { SharedMemoryUsage = 0x04000 /* 16k shared / 48k L1 Cache */ }; - - enum { UpperBoundGridCount = 65535 /* Hard upper bound */ }; - enum { ConstantMemoryCapacity = 0x010000 /* 64k bytes */ }; - enum { ConstantMemoryUsage = 0x008000 /* 32k bytes */ }; - enum { ConstantMemoryCache = 0x002000 /* 8k bytes */ }; - - typedef unsigned long - ConstantGlobalBufferType[ ConstantMemoryUsage / sizeof(unsigned long) ]; - - enum { ConstantMemoryUseThreshold = 0x000200 /* 512 bytes */ }; - - KOKKOS_INLINE_FUNCTION static - CudaSpace::size_type warp_count( CudaSpace::size_type i ) - { return ( i + WarpIndexMask ) >> WarpIndexShift ; } - - KOKKOS_INLINE_FUNCTION static - CudaSpace::size_type warp_align( CudaSpace::size_type i ) - { - enum { Mask = ~CudaSpace::size_type( WarpIndexMask ) }; - return ( i + WarpIndexMask ) & Mask ; - } -}; - -//---------------------------------------------------------------------------- - -CudaSpace::size_type cuda_internal_multiprocessor_count(); -CudaSpace::size_type cuda_internal_maximum_warp_count(); -CudaSpace::size_type cuda_internal_maximum_grid_count(); -CudaSpace::size_type cuda_internal_maximum_shared_words(); - -CudaSpace::size_type cuda_internal_maximum_concurrent_block_count(); - -CudaSpace::size_type * cuda_internal_scratch_flags( const CudaSpace::size_type size ); -CudaSpace::size_type * cuda_internal_scratch_space( const CudaSpace::size_type size ); -CudaSpace::size_type * cuda_internal_scratch_unified( const CudaSpace::size_type size ); - -} // namespace Impl -} // namespace Kokkos - -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -#if defined( __CUDACC__ ) - -/** \brief Access to constant memory on the device */ -#ifdef KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE - -__device__ __constant__ -extern unsigned long kokkos_impl_cuda_constant_memory_buffer[] ; - -#else - -__device__ __constant__ -unsigned long kokkos_impl_cuda_constant_memory_buffer[ Kokkos::Impl::CudaTraits::ConstantMemoryUsage / sizeof(unsigned long) ] ; - -#endif - -namespace Kokkos { -namespace Impl { - void* cuda_resize_scratch_space(std::int64_t bytes, bool force_shrink = false); -} -} - -template< typename T > -inline -__device__ -T * kokkos_impl_cuda_shared_memory() -{ extern __shared__ Kokkos::CudaSpace::size_type sh[]; return (T*) sh ; } - -namespace Kokkos { -namespace Impl { - -//---------------------------------------------------------------------------- -// See section B.17 of Cuda C Programming Guide Version 3.2 -// for discussion of -// __launch_bounds__(maxThreadsPerBlock,minBlocksPerMultiprocessor) -// function qualifier which could be used to improve performance. -//---------------------------------------------------------------------------- -// Maximize L1 cache and minimize shared memory: -// cudaFuncSetCacheConfig(MyKernel, cudaFuncCachePreferL1 ); -// For 2.0 capability: 48 KB L1 and 16 KB shared -//---------------------------------------------------------------------------- - -template< class DriverType> -__global__ -static void cuda_parallel_launch_constant_memory() -{ - const DriverType & driver = - *((const DriverType *) kokkos_impl_cuda_constant_memory_buffer ); - - driver(); -} - -template< class DriverType, unsigned int maxTperB, unsigned int minBperSM > -__global__ -__launch_bounds__(maxTperB, minBperSM) -static void cuda_parallel_launch_constant_memory() -{ - const DriverType & driver = - *((const DriverType *) kokkos_impl_cuda_constant_memory_buffer ); - - driver(); -} - -template< class DriverType> -__global__ -static void cuda_parallel_launch_local_memory( const DriverType driver ) -{ - driver(); -} - -template< class DriverType, unsigned int maxTperB, unsigned int minBperSM > -__global__ -__launch_bounds__(maxTperB, minBperSM) -static void cuda_parallel_launch_local_memory( const DriverType driver ) -{ - driver(); -} - -template < class DriverType - , class LaunchBounds = Kokkos::LaunchBounds<> - , bool Large = ( CudaTraits::ConstantMemoryUseThreshold < sizeof(DriverType) ) > -struct CudaParallelLaunch ; - -template < class DriverType - , unsigned int MaxThreadsPerBlock - , unsigned int MinBlocksPerSM > -struct CudaParallelLaunch< DriverType - , Kokkos::LaunchBounds< MaxThreadsPerBlock - , MinBlocksPerSM > - , true > -{ - inline - CudaParallelLaunch( const DriverType & driver - , const dim3 & grid - , const dim3 & block - , const int shmem - , const cudaStream_t stream = 0 ) - { - if ( (grid.x != 0) && ( ( block.x * block.y * block.z ) != 0 ) ) { - - if ( sizeof( Kokkos::Impl::CudaTraits::ConstantGlobalBufferType ) < - sizeof( DriverType ) ) { - Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: Functor is too large") ); - } - - // Fence before changing settings and copying closure - Kokkos::Cuda::fence(); - - if ( CudaTraits::SharedMemoryCapacity < shmem ) { - Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: shared memory request is too large") ); - } - #ifndef KOKKOS_ARCH_KEPLER - // On Kepler the L1 has no benefit since it doesn't cache reads - else { - CUDA_SAFE_CALL( - cudaFuncSetCacheConfig - ( cuda_parallel_launch_constant_memory - < DriverType, MaxThreadsPerBlock, MinBlocksPerSM > - , ( shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1 ) - ) ); - } - #endif - - // Copy functor to constant memory on the device - cudaMemcpyToSymbol( - kokkos_impl_cuda_constant_memory_buffer, &driver, sizeof(DriverType) ); - - KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE(); - - // Invoke the driver function on the device - cuda_parallel_launch_constant_memory - < DriverType, MaxThreadsPerBlock, MinBlocksPerSM > - <<< grid , block , shmem , stream >>>(); - -#if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK ) - CUDA_SAFE_CALL( cudaGetLastError() ); - Kokkos::Cuda::fence(); -#endif - } - } -}; - -template < class DriverType > -struct CudaParallelLaunch< DriverType - , Kokkos::LaunchBounds<> - , true > -{ - inline - CudaParallelLaunch( const DriverType & driver - , const dim3 & grid - , const dim3 & block - , const int shmem - , const cudaStream_t stream = 0 ) - { - if ( (grid.x != 0) && ( ( block.x * block.y * block.z ) != 0 ) ) { - - if ( sizeof( Kokkos::Impl::CudaTraits::ConstantGlobalBufferType ) < - sizeof( DriverType ) ) { - Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: Functor is too large") ); - } - - // Fence before changing settings and copying closure - Kokkos::Cuda::fence(); - - if ( CudaTraits::SharedMemoryCapacity < shmem ) { - Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: shared memory request is too large") ); - } - #ifndef KOKKOS_ARCH_KEPLER - // On Kepler the L1 has no benefit since it doesn't cache reads - else { - CUDA_SAFE_CALL( - cudaFuncSetCacheConfig - ( cuda_parallel_launch_constant_memory< DriverType > - , ( shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1 ) - ) ); - } - #endif - - // Copy functor to constant memory on the device - cudaMemcpyToSymbol( - kokkos_impl_cuda_constant_memory_buffer, &driver, sizeof(DriverType) ); - - KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE(); - - // Invoke the driver function on the device - cuda_parallel_launch_constant_memory< DriverType > - <<< grid , block , shmem , stream >>>(); - -#if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK ) - CUDA_SAFE_CALL( cudaGetLastError() ); - Kokkos::Cuda::fence(); -#endif - } - } -}; - -template < class DriverType - , unsigned int MaxThreadsPerBlock - , unsigned int MinBlocksPerSM > -struct CudaParallelLaunch< DriverType - , Kokkos::LaunchBounds< MaxThreadsPerBlock - , MinBlocksPerSM > - , false > -{ - inline - CudaParallelLaunch( const DriverType & driver - , const dim3 & grid - , const dim3 & block - , const int shmem - , const cudaStream_t stream = 0 ) - { - if ( (grid.x != 0) && ( ( block.x * block.y * block.z ) != 0 ) ) { - - if ( sizeof( Kokkos::Impl::CudaTraits::ConstantGlobalBufferType ) < - sizeof( DriverType ) ) { - Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: Functor is too large") ); - } - - if ( CudaTraits::SharedMemoryCapacity < shmem ) { - Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: shared memory request is too large") ); - } - #ifndef KOKKOS_ARCH_KEPLER - // On Kepler the L1 has no benefit since it doesn't cache reads - else { - CUDA_SAFE_CALL( - cudaFuncSetCacheConfig - ( cuda_parallel_launch_local_memory - < DriverType, MaxThreadsPerBlock, MinBlocksPerSM > - , ( shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1 ) - ) ); - } - #endif - - KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE(); - - // Invoke the driver function on the device - cuda_parallel_launch_local_memory - < DriverType, MaxThreadsPerBlock, MinBlocksPerSM > - <<< grid , block , shmem , stream >>>( driver ); - -#if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK ) - CUDA_SAFE_CALL( cudaGetLastError() ); - Kokkos::Cuda::fence(); -#endif - } - } -}; - -template < class DriverType > -struct CudaParallelLaunch< DriverType - , Kokkos::LaunchBounds<> - , false > -{ - inline - CudaParallelLaunch( const DriverType & driver - , const dim3 & grid - , const dim3 & block - , const int shmem - , const cudaStream_t stream = 0 ) - { - if ( (grid.x != 0) && ( ( block.x * block.y * block.z ) != 0 ) ) { - - if ( sizeof( Kokkos::Impl::CudaTraits::ConstantGlobalBufferType ) < - sizeof( DriverType ) ) { - Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: Functor is too large") ); - } - - if ( CudaTraits::SharedMemoryCapacity < shmem ) { - Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: shared memory request is too large") ); - } - #ifndef KOKKOS_ARCH_KEPLER - // On Kepler the L1 has no benefit since it doesn't cache reads - else { - CUDA_SAFE_CALL( - cudaFuncSetCacheConfig - ( cuda_parallel_launch_local_memory< DriverType > - , ( shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1 ) - ) ); - } - #endif - - KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE(); - - // Invoke the driver function on the device - cuda_parallel_launch_local_memory< DriverType > - <<< grid , block , shmem , stream >>>( driver ); - -#if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK ) - CUDA_SAFE_CALL( cudaGetLastError() ); - Kokkos::Cuda::fence(); -#endif - } - } -}; - -//---------------------------------------------------------------------------- - -} // namespace Impl -} // namespace Kokkos - -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -#endif /* defined( __CUDACC__ ) */ -#endif /* defined( KOKKOS_ENABLE_CUDA ) */ -#endif /* #ifndef KOKKOS_CUDAEXEC_HPP */ - diff --git a/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp b/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp index e13744e327..4c9ed47085 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_CudaSpace.cpp @@ -55,7 +55,7 @@ #include #include -#include +//#include #include #if defined(KOKKOS_ENABLE_PROFILING) @@ -183,7 +183,7 @@ void * CudaUVMSpace::allocate( const size_t arg_alloc_size ) const enum { max_uvm_allocations = 65536 }; - Cuda::fence(); + Cuda::impl_static_fence(); if ( arg_alloc_size > 0 ) { Kokkos::Impl::num_uvm_allocations++; @@ -194,7 +194,7 @@ void * CudaUVMSpace::allocate( const size_t arg_alloc_size ) const CUDA_SAFE_CALL( cudaMallocManaged( &ptr, arg_alloc_size , cudaMemAttachGlobal ) ); } - Cuda::fence(); + Cuda::impl_static_fence(); return ptr ; } @@ -217,14 +217,14 @@ void CudaSpace::deallocate( void * const arg_alloc_ptr , const size_t /* arg_all void CudaUVMSpace::deallocate( void * const arg_alloc_ptr , const size_t /* arg_alloc_size */ ) const { - Cuda::fence(); + Cuda::impl_static_fence(); try { if ( arg_alloc_ptr != nullptr ) { Kokkos::Impl::num_uvm_allocations--; CUDA_SAFE_CALL( cudaFree( arg_alloc_ptr ) ); } } catch(...) {} - Cuda::fence(); + Cuda::impl_static_fence(); } void CudaHostPinnedSpace::deallocate( void * const arg_alloc_ptr , const size_t /* arg_alloc_size */ ) const @@ -390,7 +390,7 @@ SharedAllocationRecord< Kokkos::CudaUVMSpace , void >:: { #if defined(KOKKOS_ENABLE_PROFILING) if(Kokkos::Profiling::profileLibraryLoaded()) { - Cuda::fence(); //Make sure I can access the label ... + Cuda::impl_static_fence(); //Make sure I can access the label ... Kokkos::Profiling::deallocateData( Kokkos::Profiling::SpaceHandle(Kokkos::CudaUVMSpace::name()),RecordBase::m_alloc_ptr->m_label, data(),size()); diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Atomic_Intrinsics.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Atomic_Intrinsics.hpp new file mode 100644 index 0000000000..9d4bcbc8cf --- /dev/null +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Atomic_Intrinsics.hpp @@ -0,0 +1,657 @@ +/* +@HEADER +================================================================================ + +ORIGINAL LICENSE +---------------- + +Copyright (c) 2018, NVIDIA Corporation + +Permission is hereby granted, free of charge, to any person obtaining a copy +of this software and associated documentation files (the "Software"), to deal +in the Software without restriction, including without limitation the rights +to use, copy, modify, merge, publish, distribute, sublicense, and/or sell +copies of the Software, and to permit persons to whom the Software is +furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in +all copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN +THE SOFTWARE. + +================================================================================ + +LICENSE ASSOCIATED WITH SUBSEQUENT MODIFICATIONS +------------------------------------------------ + +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2019) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +@HEADER +*/ + +#include +#if defined(__CUDA_ARCH__) && defined(KOKKOS_ENABLE_CUDA_ASM_ATOMICS) + +#include + +#ifndef _SIMT_DETAILS_CONFIG +#define _SIMT_DETAILS_CONFIG + +namespace Kokkos { +namespace Impl { + + +#ifndef __simt_scope +// Modification: Kokkos GPU atomics should default to `gpu` scope +#define __simt_scope "gpu" +#endif + +#define __simt_fence_signal_() asm volatile("":::"memory") +#define __simt_fence_sc_() asm volatile("fence.sc." __simt_scope ";":::"memory") +#define __simt_fence_() asm volatile("fence." __simt_scope ";":::"memory") + +#define __simt_load_acquire_8_as_32(ptr,ret) asm volatile("ld.acquire." __simt_scope ".b8 %0, [%1];" : "=r"(ret) : "l"(ptr) : "memory") +#define __simt_load_relaxed_8_as_32(ptr,ret) asm volatile("ld.relaxed." __simt_scope ".b8 %0, [%1];" : "=r"(ret) : "l"(ptr) : "memory") +#define __simt_store_release_8_as_32(ptr,desired) asm volatile("st.release." __simt_scope ".b8 [%0], %1;" :: "l"(ptr), "r"(desired) : "memory") +#define __simt_store_relaxed_8_as_32(ptr,desired) asm volatile("st.relaxed." __simt_scope ".b8 [%0], %1;" :: "l"(ptr), "r"(desired) : "memory") + +#define __simt_load_acquire_16(ptr,ret) asm volatile("ld.acquire." __simt_scope ".b16 %0, [%1];" : "=h"(ret) : "l"(ptr) : "memory") +#define __simt_load_relaxed_16(ptr,ret) asm volatile("ld.relaxed." __simt_scope ".b16 %0, [%1];" : "=h"(ret) : "l"(ptr) : "memory") +#define __simt_store_release_16(ptr,desired) asm volatile("st.release." __simt_scope ".b16 [%0], %1;" :: "l"(ptr), "h"(desired) : "memory") +#define __simt_store_relaxed_16(ptr,desired) asm volatile("st.relaxed." __simt_scope ".b16 [%0], %1;" :: "l"(ptr), "h"(desired) : "memory") + +#define __simt_load_acquire_32(ptr,ret) asm volatile("ld.acquire." __simt_scope ".b32 %0, [%1];" : "=r"(ret) : "l"(ptr) : "memory") +#define __simt_load_relaxed_32(ptr,ret) asm volatile("ld.relaxed." __simt_scope ".b32 %0, [%1];" : "=r"(ret) : "l"(ptr) : "memory") +#define __simt_store_release_32(ptr,desired) asm volatile("st.release." __simt_scope ".b32 [%0], %1;" :: "l"(ptr), "r"(desired) : "memory") +#define __simt_store_relaxed_32(ptr,desired) asm volatile("st.relaxed." __simt_scope ".b32 [%0], %1;" :: "l"(ptr), "r"(desired) : "memory") +#define __simt_exch_release_32(ptr,old,desired) asm volatile("atom.exch.release." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(desired) : "memory") +#define __simt_exch_acquire_32(ptr,old,desired) asm volatile("atom.exch.acquire." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(desired) : "memory") +#define __simt_exch_acq_rel_32(ptr,old,desired) asm volatile("atom.exch.acq_rel." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(desired) : "memory") +#define __simt_exch_relaxed_32(ptr,old,desired) asm volatile("atom.exch.relaxed." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(desired) : "memory") +#define __simt_cas_release_32(ptr,old,expected,desired) asm volatile("atom.cas.release." __simt_scope ".b32 %0, [%1], %2, %3;" : "=r"(old) : "l"(ptr), "r"(expected), "r"(desired) : "memory") +#define __simt_cas_acquire_32(ptr,old,expected,desired) asm volatile("atom.cas.acquire." __simt_scope ".b32 %0, [%1], %2, %3;" : "=r"(old) : "l"(ptr), "r"(expected), "r"(desired) : "memory") +#define __simt_cas_acq_rel_32(ptr,old,expected,desired) asm volatile("atom.cas.acq_rel." __simt_scope ".b32 %0, [%1], %2, %3;" : "=r"(old) : "l"(ptr), "r"(expected), "r"(desired) : "memory") +#define __simt_cas_relaxed_32(ptr,old,expected,desired) asm volatile("atom.cas.relaxed." __simt_scope ".b32 %0, [%1], %2, %3;" : "=r"(old) : "l"(ptr), "r"(expected), "r"(desired) : "memory") +#define __simt_add_release_32(ptr,old,addend) asm volatile("atom.add.release." __simt_scope ".u32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(addend) : "memory") +#define __simt_add_acquire_32(ptr,old,addend) asm volatile("atom.add.acquire." __simt_scope ".u32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(addend) : "memory") +#define __simt_add_acq_rel_32(ptr,old,addend) asm volatile("atom.add.acq_rel." __simt_scope ".u32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(addend) : "memory") +#define __simt_add_relaxed_32(ptr,old,addend) asm volatile("atom.add.relaxed." __simt_scope ".u32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(addend) : "memory") +#define __simt_and_release_32(ptr,old,andend) asm volatile("atom.and.release." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(andend) : "memory") +#define __simt_and_acquire_32(ptr,old,andend) asm volatile("atom.and.acquire." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(andend) : "memory") +#define __simt_and_acq_rel_32(ptr,old,andend) asm volatile("atom.and.acq_rel." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(andend) : "memory") +#define __simt_and_relaxed_32(ptr,old,andend) asm volatile("atom.and.relaxed." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(andend) : "memory") +#define __simt_or_release_32(ptr,old,orend) asm volatile("atom.or.release." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(orend) : "memory") +#define __simt_or_acquire_32(ptr,old,orend) asm volatile("atom.or.acquire." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(orend) : "memory") +#define __simt_or_acq_rel_32(ptr,old,orend) asm volatile("atom.or.acq_rel." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(orend) : "memory") +#define __simt_or_relaxed_32(ptr,old,orend) asm volatile("atom.or.relaxed." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(orend) : "memory") +#define __simt_xor_release_32(ptr,old,xorend) asm volatile("atom.xor.release." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(xorend) : "memory") +#define __simt_xor_acquire_32(ptr,old,xorend) asm volatile("atom.xor.acquire." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(xorend) : "memory") +#define __simt_xor_acq_rel_32(ptr,old,xorend) asm volatile("atom.xor.acq_rel." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(xorend) : "memory") +#define __simt_xor_relaxed_32(ptr,old,xorend) asm volatile("atom.xor.relaxed." __simt_scope ".b32 %0, [%1], %2;" : "=r"(old) : "l"(ptr), "r"(xorend) : "memory") + +#define __simt_load_acquire_64(ptr,ret) asm volatile("ld.acquire." __simt_scope ".b64 %0, [%1];" : "=l"(ret) : "l"(ptr) : "memory") +#define __simt_load_relaxed_64(ptr,ret) asm volatile("ld.relaxed." __simt_scope ".b64 %0, [%1];" : "=l"(ret) : "l"(ptr) : "memory") +#define __simt_store_release_64(ptr,desired) asm volatile("st.release." __simt_scope ".b64 [%0], %1;" :: "l"(ptr), "l"(desired) : "memory") +#define __simt_store_relaxed_64(ptr,desired) asm volatile("st.relaxed." __simt_scope ".b64 [%0], %1;" :: "l"(ptr), "l"(desired) : "memory") +#define __simt_exch_release_64(ptr,old,desired) asm volatile("atom.exch.release." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(desired) : "memory") +#define __simt_exch_acquire_64(ptr,old,desired) asm volatile("atom.exch.acquire." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(desired) : "memory") +#define __simt_exch_acq_rel_64(ptr,old,desired) asm volatile("atom.exch.acq_rel." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(desired) : "memory") +#define __simt_exch_relaxed_64(ptr,old,desired) asm volatile("atom.exch.relaxed." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(desired) : "memory") +#define __simt_cas_release_64(ptr,old,expected,desired) asm volatile("atom.cas.release." __simt_scope ".b64 %0, [%1], %2, %3;" : "=l"(old) : "l"(ptr), "l"(expected), "l"(desired) : "memory") +#define __simt_cas_acquire_64(ptr,old,expected,desired) asm volatile("atom.cas.acquire." __simt_scope ".b64 %0, [%1], %2, %3;" : "=l"(old) : "l"(ptr), "l"(expected), "l"(desired) : "memory") +#define __simt_cas_acq_rel_64(ptr,old,expected,desired) asm volatile("atom.cas.acq_rel." __simt_scope ".b64 %0, [%1], %2, %3;" : "=l"(old) : "l"(ptr), "l"(expected), "l"(desired) : "memory") +#define __simt_cas_relaxed_64(ptr,old,expected,desired) asm volatile("atom.cas.relaxed." __simt_scope ".b64 %0, [%1], %2, %3;" : "=l"(old) : "l"(ptr), "l"(expected), "l"(desired) : "memory") +#define __simt_add_release_64(ptr,old,addend) asm volatile("atom.add.release." __simt_scope ".u64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(addend) : "memory") +#define __simt_add_acquire_64(ptr,old,addend) asm volatile("atom.add.acquire." __simt_scope ".u64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(addend) : "memory") +#define __simt_add_acq_rel_64(ptr,old,addend) asm volatile("atom.add.acq_rel." __simt_scope ".u64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(addend) : "memory") +#define __simt_add_relaxed_64(ptr,old,addend) asm volatile("atom.add.relaxed." __simt_scope ".u64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(addend) : "memory") +#define __simt_and_release_64(ptr,old,andend) asm volatile("atom.and.release." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(andend) : "memory") +#define __simt_and_acquire_64(ptr,old,andend) asm volatile("atom.and.acquire." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(andend) : "memory") +#define __simt_and_acq_rel_64(ptr,old,andend) asm volatile("atom.and.acq_rel." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(andend) : "memory") +#define __simt_and_relaxed_64(ptr,old,andend) asm volatile("atom.and.relaxed." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(andend) : "memory") +#define __simt_or_release_64(ptr,old,orend) asm volatile("atom.or.release." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(orend) : "memory") +#define __simt_or_acquire_64(ptr,old,orend) asm volatile("atom.or.acquire." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(orend) : "memory") +#define __simt_or_acq_rel_64(ptr,old,orend) asm volatile("atom.or.acq_rel." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(orend) : "memory") +#define __simt_or_relaxed_64(ptr,old,orend) asm volatile("atom.or.relaxed." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(orend) : "memory") +#define __simt_xor_release_64(ptr,old,xorend) asm volatile("atom.xor.release." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(xorend) : "memory") +#define __simt_xor_acquire_64(ptr,old,xorend) asm volatile("atom.xor.acquire." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(xorend) : "memory") +#define __simt_xor_acq_rel_64(ptr,old,xorend) asm volatile("atom.xor.acq_rel." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(xorend) : "memory") +#define __simt_xor_relaxed_64(ptr,old,xorend) asm volatile("atom.xor.relaxed." __simt_scope ".b64 %0, [%1], %2;" : "=l"(old) : "l"(ptr), "l"(xorend) : "memory") + +#define __simt_nanosleep(timeout) asm volatile("nanosleep.u32 %0;" :: "r"(unsigned(timeout)) : ) + +/* + definitions +*/ + +#ifndef __GCC_ATOMIC_BOOL_LOCK_FREE +#define __GCC_ATOMIC_BOOL_LOCK_FREE 2 +#define __GCC_ATOMIC_CHAR_LOCK_FREE 2 +#define __GCC_ATOMIC_CHAR16_T_LOCK_FREE 2 +#define __GCC_ATOMIC_CHAR32_T_LOCK_FREE 2 +#define __GCC_ATOMIC_WCHAR_T_LOCK_FREE 2 +#define __GCC_ATOMIC_SHORT_LOCK_FREE 2 +#define __GCC_ATOMIC_INT_LOCK_FREE 2 +#define __GCC_ATOMIC_LONG_LOCK_FREE 2 +#define __GCC_ATOMIC_LLONG_LOCK_FREE 2 +#define __GCC_ATOMIC_POINTER_LOCK_FREE 2 +#endif + +#ifndef __ATOMIC_RELAXED +#define __ATOMIC_RELAXED 0 +#define __ATOMIC_CONSUME 1 +#define __ATOMIC_ACQUIRE 2 +#define __ATOMIC_RELEASE 3 +#define __ATOMIC_ACQ_REL 4 +#define __ATOMIC_SEQ_CST 5 +#endif + +inline __device__ int __stronger_order_simt_(int a, int b) { + if (b == __ATOMIC_SEQ_CST) return __ATOMIC_SEQ_CST; + if (b == __ATOMIC_RELAXED) return a; + switch (a) { + case __ATOMIC_SEQ_CST: + case __ATOMIC_ACQ_REL: return a; + case __ATOMIC_CONSUME: + case __ATOMIC_ACQUIRE: if (b != __ATOMIC_ACQUIRE) return __ATOMIC_ACQ_REL; else return __ATOMIC_ACQUIRE; + case __ATOMIC_RELEASE: if (b != __ATOMIC_RELEASE) return __ATOMIC_ACQ_REL; else return __ATOMIC_RELEASE; + case __ATOMIC_RELAXED: return b; + default: assert(0); + } + return __ATOMIC_SEQ_CST; +} + +/* + base +*/ + +#define DO__atomic_load_simt_(bytes, bits) \ +template::type = 0> \ +void __device__ __atomic_load_simt_ (const type *ptr, type *ret, int memorder) { \ + int##bits##_t tmp = 0; \ + switch (memorder) { \ + case __ATOMIC_SEQ_CST: __simt_fence_sc_(); \ + case __ATOMIC_CONSUME: \ + case __ATOMIC_ACQUIRE: __simt_load_acquire_##bits(ptr, tmp); break; \ + case __ATOMIC_RELAXED: __simt_load_relaxed_##bits(ptr, tmp); break; \ + default: assert(0); \ + } \ + memcpy(ret, &tmp, bytes); \ +} +DO__atomic_load_simt_(1,32) +DO__atomic_load_simt_(2,16) +DO__atomic_load_simt_(4,32) +DO__atomic_load_simt_(8,64) + +template +type __device__ __atomic_load_n_simt_(const type *ptr, int memorder) { + type ret; + __atomic_load_simt_(ptr, &ret, memorder); + return ret; +} + +#define DO__atomic_store_simt_(bytes, bits) \ +template::type = 0> \ +void __device__ __atomic_store_simt_ (type *ptr, type *val, int memorder) { \ + int##bits##_t tmp = 0; \ + memcpy(&tmp, val, bytes); \ + switch (memorder) { \ + case __ATOMIC_RELEASE: __simt_store_release_##bits(ptr, tmp); break; \ + case __ATOMIC_SEQ_CST: __simt_fence_sc_(); \ + case __ATOMIC_RELAXED: __simt_store_relaxed_##bits(ptr, tmp); break; \ + default: assert(0); \ + } \ +} +DO__atomic_store_simt_(1,32) +DO__atomic_store_simt_(2,16) +DO__atomic_store_simt_(4,32) +DO__atomic_store_simt_(8,64) + +template +void __device__ __atomic_store_n_simt_(type *ptr, type val, int memorder) { + __atomic_store_simt_(ptr, &val, memorder); +} + +#define DO__atomic_compare_exchange_simt_(bytes, bits) \ +template::type = 0> \ +bool __device__ __atomic_compare_exchange_simt_ (type *ptr, type *expected, const type *desired, bool, int success_memorder, int failure_memorder) { \ + int##bits##_t tmp = 0, old = 0, old_tmp; \ + memcpy(&tmp, desired, bytes); \ + memcpy(&old, expected, bytes); \ + old_tmp = old; \ + switch (__stronger_order_simt_(success_memorder, failure_memorder)) { \ + case __ATOMIC_SEQ_CST: __simt_fence_sc_(); \ + case __ATOMIC_CONSUME: \ + case __ATOMIC_ACQUIRE: __simt_cas_acquire_##bits(ptr, old, old_tmp, tmp); break; \ + case __ATOMIC_ACQ_REL: __simt_cas_acq_rel_##bits(ptr, old, old_tmp, tmp); break; \ + case __ATOMIC_RELEASE: __simt_cas_release_##bits(ptr, old, old_tmp, tmp); break; \ + case __ATOMIC_RELAXED: __simt_cas_relaxed_##bits(ptr, old, old_tmp, tmp); break; \ + default: assert(0); \ + } \ + bool const ret = old == old_tmp; \ + memcpy(expected, &old, bytes); \ + return ret; \ +} +DO__atomic_compare_exchange_simt_(4, 32) +DO__atomic_compare_exchange_simt_(8, 64) + +template::type = 0> \ +bool __device__ __atomic_compare_exchange_simt_(type *ptr, type *expected, const type *desired, bool, int success_memorder, int failure_memorder) { + + using R = typename std::conditional::value, volatile uint32_t, uint32_t>::type; + auto const aligned = (R*)((intptr_t)ptr & ~(sizeof(uint32_t) - 1)); + auto const offset = uint32_t((intptr_t)ptr & (sizeof(uint32_t) - 1)) * 8; + auto const mask = ((1 << sizeof(type)*8) - 1) << offset; + + uint32_t old = *expected << offset, old_value; + while (1) { + old_value = (old & mask) >> offset; + if (old_value != *expected) + break; + uint32_t const attempt = (old & ~mask) | (*desired << offset); + if (__atomic_compare_exchange_simt_ (aligned, &old, &attempt, true, success_memorder, failure_memorder)) + return true; + } + *expected = old_value; + return false; +} + +template +bool __device__ __atomic_compare_exchange_n_simt_(type *ptr, type *expected, type desired, bool weak, int success_memorder, int failure_memorder) { + return __atomic_compare_exchange_simt_(ptr, expected, &desired, weak, success_memorder, failure_memorder); +} + +#define DO__atomic_exchange_simt_(bytes, bits) \ +template::type = 0> \ +void __device__ __atomic_exchange_simt_ (type *ptr, type *val, type *ret, int memorder) { \ + int##bits##_t tmp = 0; \ + memcpy(&tmp, val, bytes); \ + switch (memorder) { \ + case __ATOMIC_SEQ_CST: __simt_fence_sc_(); \ + case __ATOMIC_CONSUME: \ + case __ATOMIC_ACQUIRE: __simt_exch_acquire_##bits(ptr, tmp, tmp); break; \ + case __ATOMIC_ACQ_REL: __simt_exch_acq_rel_##bits(ptr, tmp, tmp); break; \ + case __ATOMIC_RELEASE: __simt_exch_release_##bits(ptr, tmp, tmp); break; \ + case __ATOMIC_RELAXED: __simt_exch_relaxed_##bits(ptr, tmp, tmp); break; \ + default: assert(0); \ + } \ + memcpy(ret, &tmp, bytes); \ +} +DO__atomic_exchange_simt_(4,32) +DO__atomic_exchange_simt_(8,64) + +template::type = 0> +void __device__ __atomic_exchange_simt_ (type *ptr, type *val, type *ret, int memorder) { + + type expected = __atomic_load_n_simt_(ptr, __ATOMIC_RELAXED); + while(!__atomic_compare_exchange_simt_(ptr, &expected, val, true, memorder, memorder)) + ; + *ret = expected; +} + +template +type __device__ __atomic_exchange_n_simt_(type *ptr, type val, int memorder) { + type ret; + __atomic_exchange_simt_(ptr, &val, &ret, memorder); + return ret; +} + +#define DO__atomic_fetch_add_simt_(bytes, bits) \ +template::type = 0> \ +type __device__ __atomic_fetch_add_simt_ (type *ptr, delta val, int memorder) { \ + type ret; \ + switch (memorder) { \ + case __ATOMIC_SEQ_CST: __simt_fence_sc_(); \ + case __ATOMIC_CONSUME: \ + case __ATOMIC_ACQUIRE: __simt_add_acquire_##bits(ptr, ret, val); break; \ + case __ATOMIC_ACQ_REL: __simt_add_acq_rel_##bits(ptr, ret, val); break; \ + case __ATOMIC_RELEASE: __simt_add_release_##bits(ptr, ret, val); break; \ + case __ATOMIC_RELAXED: __simt_add_relaxed_##bits(ptr, ret, val); break; \ + default: assert(0); \ + } \ + return ret; \ +} +DO__atomic_fetch_add_simt_(4, 32) +DO__atomic_fetch_add_simt_(8, 64) + +template::type = 0> +type __device__ __atomic_fetch_add_simt_ (type *ptr, delta val, int memorder) { + + type expected = __atomic_load_n_simt_(ptr, __ATOMIC_RELAXED); + type const desired = expected + val; + while(!__atomic_compare_exchange_simt_(ptr, &expected, &desired, true, memorder, memorder)) + ; + return expected; +} + +#define DO__atomic_fetch_sub_simt_(bytes, bits) \ +template::type = 0> \ +type __device__ __atomic_fetch_sub_simt_ (type *ptr, delta val, int memorder) { \ + type ret; \ + switch (memorder) { \ + case __ATOMIC_SEQ_CST: __simt_fence_sc_(); \ + case __ATOMIC_CONSUME: \ + case __ATOMIC_ACQUIRE: __simt_add_acquire_##bits(ptr, ret, -val); break; \ + case __ATOMIC_ACQ_REL: __simt_add_acq_rel_##bits(ptr, ret, -val); break; \ + case __ATOMIC_RELEASE: __simt_add_release_##bits(ptr, ret, -val); break; \ + case __ATOMIC_RELAXED: __simt_add_relaxed_##bits(ptr, ret, -val); break; \ + default: assert(0); \ + } \ + return ret; \ +} +DO__atomic_fetch_sub_simt_(4,32) +DO__atomic_fetch_sub_simt_(8,64) + +template::type = 0> +type __device__ __atomic_fetch_sub_simt_ (type *ptr, delta val, int memorder) { + + type expected = __atomic_load_n_simt_(ptr, __ATOMIC_RELAXED); + type const desired = expected - val; + while(!__atomic_compare_exchange_simt_(ptr, &expected, &desired, true, memorder, memorder)) + ; + return expected; +} + +#define DO__atomic_fetch_and_simt_(bytes, bits) \ +template::type = 0> \ +type __device__ __atomic_fetch_and_simt_ (type *ptr, type val, int memorder) { \ + type ret; \ + switch (memorder) { \ + case __ATOMIC_SEQ_CST: __simt_fence_sc_(); \ + case __ATOMIC_CONSUME: \ + case __ATOMIC_ACQUIRE: __simt_and_acquire_##bits(ptr, ret, val); break; \ + case __ATOMIC_ACQ_REL: __simt_and_acq_rel_##bits(ptr, ret, val); break; \ + case __ATOMIC_RELEASE: __simt_and_release_##bits(ptr, ret, val); break; \ + case __ATOMIC_RELAXED: __simt_and_relaxed_##bits(ptr, ret, val); break; \ + default: assert(0); \ + } \ + return ret; \ +} +DO__atomic_fetch_and_simt_(4,32) +DO__atomic_fetch_and_simt_(8,64) + +template::type = 0> +type __device__ __atomic_fetch_and_simt_ (type *ptr, delta val, int memorder) { + + type expected = __atomic_load_n_simt_(ptr, __ATOMIC_RELAXED); + type const desired = expected & val; + while(!__atomic_compare_exchange_simt_(ptr, &expected, &desired, true, memorder, memorder)) + ; + return expected; +} + +#define DO__atomic_fetch_xor_simt_(bytes, bits) \ +template::type = 0> \ +type __device__ __atomic_fetch_xor_simt_ (type *ptr, type val, int memorder) { \ + type ret; \ + switch (memorder) { \ + case __ATOMIC_SEQ_CST: __simt_fence_sc_(); \ + case __ATOMIC_CONSUME: \ + case __ATOMIC_ACQUIRE: __simt_xor_acquire_##bits(ptr, ret, val); break; \ + case __ATOMIC_ACQ_REL: __simt_xor_acq_rel_##bits(ptr, ret, val); break; \ + case __ATOMIC_RELEASE: __simt_xor_release_##bits(ptr, ret, val); break; \ + case __ATOMIC_RELAXED: __simt_xor_relaxed_##bits(ptr, ret, val); break; \ + default: assert(0); \ + } \ + return ret; \ +} +DO__atomic_fetch_xor_simt_(4,32) +DO__atomic_fetch_xor_simt_(8,64) + +template::type = 0> +type __device__ __atomic_fetch_xor_simt_ (type *ptr, delta val, int memorder) { + + type expected = __atomic_load_n_simt_(ptr, __ATOMIC_RELAXED); + type const desired = expected ^ val; + while(!__atomic_compare_exchange_simt_(ptr, &expected, &desired, true, memorder, memorder)) + ; + return expected; +} + +#define DO__atomic_fetch_or_simt_(bytes, bits) \ +template::type = 0> \ +type __device__ __atomic_fetch_or_simt_ (type *ptr, type val, int memorder) { \ + type ret; \ + switch (memorder) { \ + case __ATOMIC_SEQ_CST: __simt_fence_sc_(); \ + case __ATOMIC_CONSUME: \ + case __ATOMIC_ACQUIRE: __simt_or_acquire_##bits(ptr, ret, val); break; \ + case __ATOMIC_ACQ_REL: __simt_or_acq_rel_##bits(ptr, ret, val); break; \ + case __ATOMIC_RELEASE: __simt_or_release_##bits(ptr, ret, val); break; \ + case __ATOMIC_RELAXED: __simt_or_relaxed_##bits(ptr, ret, val); break; \ + default: assert(0); \ + } \ + return ret; \ +} +DO__atomic_fetch_or_simt_(4,32) +DO__atomic_fetch_or_simt_(8,64) + +template::type = 0> +type __device__ __atomic_fetch_or_simt_ (type *ptr, delta val, int memorder) { + + type expected = __atomic_load_n_simt_(ptr, __ATOMIC_RELAXED); + type const desired = expected | val; + while(!__atomic_compare_exchange_simt_(ptr, &expected, &desired, true, memorder, memorder)) + ; + return expected; +} + +template +inline bool __device__ __atomic_test_and_set_simt_(type *ptr, int memorder) { + return __atomic_exchange_n_simt_((char*)ptr, (char)1, memorder) == 1; +} +template +inline void __device__ __atomic_clear_simt_(type *ptr, int memorder) { + return __atomic_store_n_simt_((char*)ptr, (char)0, memorder); +} + +inline constexpr __device__ bool __atomic_always_lock_free_simt_ (size_t size, void *) { + return size <= 8; +} +inline __device__ bool __atomic_is_lock_free_simt_(size_t size, void * ptr) { + return __atomic_always_lock_free_simt_(size, ptr); +} + +/* + fences +*/ + +inline void __device__ __atomic_thread_fence_simt(int memorder) { + switch (memorder) { + case __ATOMIC_SEQ_CST: __simt_fence_sc_(); break; + case __ATOMIC_CONSUME: + case __ATOMIC_ACQUIRE: + case __ATOMIC_ACQ_REL: + case __ATOMIC_RELEASE: __simt_fence_(); break; + case __ATOMIC_RELAXED: break; + default: assert(0); + } +} +inline void __device__ __atomic_signal_fence_simt(int memorder) { + __atomic_thread_fence_simt(memorder); +} + +/* + non-volatile +*/ + +template type __device__ __atomic_load_n_simt(const type *ptr, int memorder) { + return __atomic_load_n_simt_(const_cast(ptr), memorder); +} +template void __device__ __atomic_load_simt(const type *ptr, type *ret, int memorder) { + __atomic_load_simt_(const_cast(ptr), ret, memorder); +} +template void __device__ __atomic_store_n_simt(type *ptr, type val, int memorder) { + __atomic_store_n_simt_(const_cast(ptr), val, memorder); +} +template void __device__ __atomic_store_simt(type *ptr, type *val, int memorder) { + __atomic_store_simt_(const_cast(ptr), val, memorder); +} +template type __device__ __atomic_exchange_n_simt(type *ptr, type val, int memorder) { + return __atomic_exchange_n_simt_(const_cast(ptr), val, memorder); +} +template void __device__ __atomic_exchange_simt(type *ptr, type *val, type *ret, int memorder) { + __atomic_exchange_simt_(const_cast(ptr), val, ret, memorder); +} +template bool __device__ __atomic_compare_exchange_n_simt(type *ptr, type *expected, type desired, bool weak, int success_memorder, int failure_memorder) { + return __atomic_compare_exchange_n_simt_(const_cast(ptr), expected, desired, weak, success_memorder, failure_memorder); +} +template bool __device__ __atomic_compare_exchange_simt(type *ptr, type *expected, type *desired, bool weak, int success_memorder, int failure_memorder) { + return __atomic_compare_exchange_simt_(const_cast(ptr), expected, desired, weak, success_memorder, failure_memorder); +} +template type __device__ __atomic_fetch_add_simt(type *ptr, delta val, int memorder) { + return __atomic_fetch_add_simt_(const_cast(ptr), val, memorder); +} +template type __device__ __atomic_fetch_sub_simt(type *ptr, delta val, int memorder) { + return __atomic_fetch_sub_simt_(const_cast(ptr), val, memorder); +} +template type __device__ __atomic_fetch_and_simt(type *ptr, type val, int memorder) { + return __atomic_fetch_and_simt_(const_cast(ptr), val, memorder); +} +template type __device__ __atomic_fetch_xor_simt(type *ptr, type val, int memorder) { + return __atomic_fetch_xor_simt_(const_cast(ptr), val, memorder); +} +template type __device__ __atomic_fetch_or_simt(type *ptr, type val, int memorder) { + return __atomic_fetch_or_simt_(const_cast(ptr), val, memorder); +} +template bool __device__ __atomic_test_and_set_simt(void *ptr, int memorder) { + return __atomic_test_and_set_simt_(const_cast(ptr), memorder); +} +template void __device__ __atomic_clear_simt(void *ptr, int memorder) { + return __atomic_clear_simt_(const_cast(ptr), memorder); +} +inline bool __device__ __atomic_always_lock_free_simt(size_t size, void *ptr) { + return __atomic_always_lock_free_simt_(size, const_cast(ptr)); +} +inline bool __device__ __atomic_is_lock_free_simt(size_t size, void *ptr) { + return __atomic_is_lock_free_simt_(size, const_cast(ptr)); +} + +/* + volatile +*/ + +template type __device__ __atomic_load_n_simt(const volatile type *ptr, int memorder) { + return __atomic_load_n_simt_(const_cast(ptr), memorder); +} +template void __device__ __atomic_load_simt(const volatile type *ptr, type *ret, int memorder) { + __atomic_load_simt_(const_cast(ptr), ret, memorder); +} +template void __device__ __atomic_store_n_simt(volatile type *ptr, type val, int memorder) { + __atomic_store_n_simt_(const_cast(ptr), val, memorder); +} +template void __device__ __atomic_store_simt(volatile type *ptr, type *val, int memorder) { + __atomic_store_simt_(const_cast(ptr), val, memorder); +} +template type __device__ __atomic_exchange_n_simt(volatile type *ptr, type val, int memorder) { + return __atomic_exchange_n_simt_(const_cast(ptr), val, memorder); +} +template void __device__ __atomic_exchange_simt(volatile type *ptr, type *val, type *ret, int memorder) { + __atomic_exchange_simt_(const_cast(ptr), val, ret, memorder); +} +template bool __device__ __atomic_compare_exchange_n_simt(volatile type *ptr, type *expected, type desired, bool weak, int success_memorder, int failure_memorder) { + return __atomic_compare_exchange_n_simt_(const_cast(ptr), expected, desired, weak, success_memorder, failure_memorder); +} +template bool __device__ __atomic_compare_exchange_simt(volatile type *ptr, type *expected, type *desired, bool weak, int success_memorder, int failure_memorder) { + return __atomic_compare_exchange_simt_(const_cast(ptr), expected, desired, weak, success_memorder, failure_memorder); +} +template type __device__ __atomic_fetch_add_simt(volatile type *ptr, delta val, int memorder) { + return __atomic_fetch_add_simt_(const_cast(ptr), val, memorder); +} +template type __device__ __atomic_fetch_sub_simt(volatile type *ptr, delta val, int memorder) { + return __atomic_fetch_sub_simt_(const_cast(ptr), val, memorder); +} +template type __device__ __atomic_fetch_and_simt(volatile type *ptr, type val, int memorder) { + return __atomic_fetch_and_simt_(const_cast(ptr), val, memorder); +} +template type __device__ __atomic_fetch_xor_simt(volatile type *ptr, type val, int memorder) { + return __atomic_fetch_xor_simt_(const_cast(ptr), val, memorder); +} +template type __device__ __atomic_fetch_or_simt(volatile type *ptr, type val, int memorder) { + return __atomic_fetch_or_simt_(const_cast(ptr), val, memorder); +} +template bool __device__ __atomic_test_and_set_simt(volatile void *ptr, int memorder) { + return __atomic_test_and_set_simt_(const_cast(ptr), memorder); +} +template void __device__ __atomic_clear_simt(volatile void *ptr, int memorder) { + return __atomic_clear_simt_(const_cast(ptr), memorder); +} + + + +} // end namespace Impl +} // end namespace Kokkos + +#endif //_SIMT_DETAILS_CONFIG + +#ifndef KOKKOS_SIMT_ATOMIC_BUILTIN_REPLACEMENTS_DEFINED +/* + builtins +*/ + +#define __atomic_load_n __atomic_load_n_simt +#define __atomic_load __atomic_load_simt +#define __atomic_store_n __atomic_store_n_simt +#define __atomic_store __atomic_store_simt +#define __atomic_exchange_n __atomic_exchange_n_simt +#define __atomic_exchange __atomic_exchange_simt +#define __atomic_compare_exchange_n __atomic_compare_exchange_n_simt +#define __atomic_compare_exchange __atomic_compare_exchange_simt +#define __atomic_fetch_add __atomic_fetch_add_simt +#define __atomic_fetch_sub __atomic_fetch_sub_simt +#define __atomic_fetch_and __atomic_fetch_and_simt +#define __atomic_fetch_xor __atomic_fetch_xor_simt +#define __atomic_fetch_or __atomic_fetch_or_simt +#define __atomic_test_and_set __atomic_test_and_set_simt +#define __atomic_clear __atomic_clear_simt +#define __atomic_always_lock_free __atomic_always_lock_free_simt +#define __atomic_is_lock_free __atomic_is_lock_free_simt +#define __atomic_thread_fence __atomic_thread_fence_simt +#define __atomic_signal_fence __atomic_signal_fence_simt + +#define KOKKOS_SIMT_ATOMIC_BUILTIN_REPLACEMENTS_DEFINED + +#endif //__CUDA_ARCH__ && KOKKOS_ENABLE_CUDA_ASM_ATOMICS +#endif // KOKKOS_SIMT_ATOMIC_BUILTIN_REPLACEMENTS_DEFINED diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Atomic_Intrinsics_Restore_Builtins.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Atomic_Intrinsics_Restore_Builtins.hpp new file mode 100644 index 0000000000..bedb147227 --- /dev/null +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Atomic_Intrinsics_Restore_Builtins.hpp @@ -0,0 +1,68 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2019) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifdef KOKKOS_SIMT_ATOMIC_BUILTIN_REPLACEMENTS_DEFINED + +#undef __atomic_load_n +#undef __atomic_load +#undef __atomic_store_n +#undef __atomic_store +#undef __atomic_exchange_n +#undef __atomic_exchange +#undef __atomic_compare_exchange_n +#undef __atomic_compare_exchange +#undef __atomic_fetch_add +#undef __atomic_fetch_sub +#undef __atomic_fetch_and +#undef __atomic_fetch_xor +#undef __atomic_fetch_or +#undef __atomic_test_and_set +#undef __atomic_clear +#undef __atomic_always_lock_free +#undef __atomic_is_lock_free +#undef __atomic_thread_fence +#undef __atomic_signal_fence + +#undef KOKKOS_SIMT_ATOMIC_BUILTIN_REPLACEMENTS_DEFINED + +#endif // KOKKOS_SIMT_ATOMIC_BUILTIN_REPLACEMENTS_DEFINED diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Internal.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_BlockSize_Deduction.hpp similarity index 69% rename from lib/kokkos/core/src/Cuda/Kokkos_Cuda_Internal.hpp rename to lib/kokkos/core/src/Cuda/Kokkos_Cuda_BlockSize_Deduction.hpp index 145d93ed76..932bde2b37 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Internal.hpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_BlockSize_Deduction.hpp @@ -58,7 +58,68 @@ struct CudaGetMaxBlockSize; template int cuda_get_max_block_size(const typename DriverType::functor_type & f, const size_t vector_length, const size_t shmem_extra_block, const size_t shmem_extra_thread) { - return CudaGetMaxBlockSize::get_block_size(f,vector_length, shmem_extra_block,shmem_extra_thread); + return CudaGetMaxBlockSize::get_block_size(f,vector_length, shmem_extra_block,shmem_extra_thread); +} + +template +int cuda_get_max_block_size(const CudaInternal* cuda_instance, const cudaFuncAttributes& attr, const FunctorType& f, const size_t vector_length, + const size_t shmem_block, const size_t shmem_thread) { + + const int min_blocks_per_sm = LaunchBounds::minBperSM == 0 ? + 1 : LaunchBounds::minBperSM ; + const int max_threads_per_block = LaunchBounds::maxTperB == 0 ? + cuda_instance->m_maxThreadsPerBlock : LaunchBounds::maxTperB ; + + const int regs_per_thread = attr.numRegs; + const int regs_per_sm = cuda_instance->m_regsPerSM; + const int shmem_per_sm = cuda_instance->m_shmemPerSM; + const int max_shmem_per_block = cuda_instance->m_maxShmemPerBlock; + const int max_blocks_per_sm = cuda_instance->m_maxBlocksPerSM; + const int max_threads_per_sm = cuda_instance->m_maxThreadsPerSM; + + int block_size = std::min(attr.maxThreadsPerBlock,max_threads_per_block); + + int functor_shmem = FunctorTeamShmemSize< FunctorType >::value( f , block_size/vector_length ); + int total_shmem = shmem_block + shmem_thread*(block_size/vector_length) + functor_shmem + attr.sharedSizeBytes; + int max_blocks_regs = regs_per_sm/(regs_per_thread*block_size); + int max_blocks_shmem = (total_shmem0?shmem_per_sm/total_shmem:max_blocks_regs):0; + int blocks_per_sm = std::min(max_blocks_regs,max_blocks_shmem); + int threads_per_sm = blocks_per_sm * block_size; + if(threads_per_sm > max_threads_per_sm) { + blocks_per_sm = max_threads_per_sm/block_size; + threads_per_sm = blocks_per_sm * block_size; + } + int opt_block_size = (blocks_per_sm>=min_blocks_per_sm) ? block_size : 0; + int opt_threads_per_sm = threads_per_sm; + //printf("BlockSizeMax: %i Shmem: %i %i %i %i Regs: %i %i Blocks: %i %i Achieved: %i %i Opt: %i %i\n",block_size, + // shmem_per_sm,max_shmem_per_block,functor_shmem,total_shmem, + // regs_per_sm,regs_per_thread,max_blocks_shmem,max_blocks_regs,blocks_per_sm,threads_per_sm,opt_block_size,opt_threads_per_sm); + block_size-=32; + while ((blocks_per_sm==0) && (block_size>=32)) { + functor_shmem = FunctorTeamShmemSize< FunctorType >::value( f , block_size/vector_length ); + total_shmem = shmem_block + shmem_thread*(block_size/vector_length) + functor_shmem + attr.sharedSizeBytes; + max_blocks_regs = regs_per_sm/(regs_per_thread*block_size); + max_blocks_shmem = (total_shmem0?shmem_per_sm/total_shmem:max_blocks_regs):0; + blocks_per_sm = std::min(max_blocks_regs,max_blocks_shmem); + threads_per_sm = blocks_per_sm * block_size; + if(threads_per_sm > max_threads_per_sm) { + blocks_per_sm = max_threads_per_sm/block_size; + threads_per_sm = blocks_per_sm * block_size; + } + if((blocks_per_sm >= min_blocks_per_sm) && (blocks_per_sm <= max_blocks_per_sm)) { + if(threads_per_sm>=opt_threads_per_sm) { + opt_block_size = block_size; + opt_threads_per_sm = threads_per_sm; + } + } + //printf("BlockSizeMax: %i Shmem: %i %i %i %i Regs: %i %i Blocks: %i %i Achieved: %i %i Opt: %i %i\n",block_size, + // shmem_per_sm,max_shmem_per_block,functor_shmem,total_shmem, + // regs_per_sm,regs_per_thread,max_blocks_shmem,max_blocks_regs,blocks_per_sm,threads_per_sm,opt_block_size,opt_threads_per_sm); + block_size-=32; + } + return opt_block_size; } @@ -241,11 +302,71 @@ struct CudaGetOptBlockSize; template int cuda_get_opt_block_size(const typename DriverType::functor_type & f, const size_t vector_length, const size_t shmem_extra_block, const size_t shmem_extra_thread) { - return CudaGetOptBlockSize::get_block_size(f,vector_length,shmem_extra_block,shmem_extra_thread); + return CudaGetOptBlockSize::get_block_size(f,vector_length,shmem_extra_block,shmem_extra_thread); +} + +template +int cuda_get_opt_block_size(const CudaInternal* cuda_instance, const cudaFuncAttributes& attr, const FunctorType& f, const size_t vector_length, + const size_t shmem_block, const size_t shmem_thread) { + + const int min_blocks_per_sm = LaunchBounds::minBperSM == 0 ? + 1 : LaunchBounds::minBperSM ; + const int max_threads_per_block = LaunchBounds::maxTperB == 0 ? + cuda_instance->m_maxThreadsPerBlock : LaunchBounds::maxTperB ; + + const int regs_per_thread = attr.numRegs; + const int regs_per_sm = cuda_instance->m_regsPerSM; + const int shmem_per_sm = cuda_instance->m_shmemPerSM; + const int max_shmem_per_block = cuda_instance->m_maxShmemPerBlock; + const int max_blocks_per_sm = cuda_instance->m_maxBlocksPerSM; + const int max_threads_per_sm = cuda_instance->m_maxThreadsPerSM; + + int block_size = std::min(attr.maxThreadsPerBlock,max_threads_per_block); + + int functor_shmem = FunctorTeamShmemSize< FunctorType >::value( f , block_size/vector_length ); + int total_shmem = shmem_block + shmem_thread*(block_size/vector_length) + functor_shmem + attr.sharedSizeBytes; + int max_blocks_regs = regs_per_sm/(regs_per_thread*block_size); + int max_blocks_shmem = (total_shmem0?shmem_per_sm/total_shmem:max_blocks_regs):0; + int blocks_per_sm = std::min(max_blocks_regs,max_blocks_shmem); + int threads_per_sm = blocks_per_sm * block_size; + if(threads_per_sm > max_threads_per_sm) { + blocks_per_sm = max_threads_per_sm/block_size; + threads_per_sm = blocks_per_sm * block_size; + } + int opt_block_size = (blocks_per_sm>=min_blocks_per_sm) ? block_size : 0; + int opt_threads_per_sm = threads_per_sm; + + block_size-=32; + while ((block_size>=32)) { + functor_shmem = FunctorTeamShmemSize< FunctorType >::value( f , block_size/vector_length ); + total_shmem = shmem_block + shmem_thread*(block_size/vector_length) + functor_shmem + attr.sharedSizeBytes; + max_blocks_regs = regs_per_sm/(regs_per_thread*block_size); + max_blocks_shmem = (total_shmem0?shmem_per_sm/total_shmem:max_blocks_regs):0; + blocks_per_sm = std::min(max_blocks_regs,max_blocks_shmem); + threads_per_sm = blocks_per_sm * block_size; + if(threads_per_sm > max_threads_per_sm) { + blocks_per_sm = max_threads_per_sm/block_size; + threads_per_sm = blocks_per_sm * block_size; + } + if((blocks_per_sm >= min_blocks_per_sm) && (blocks_per_sm <= max_blocks_per_sm)) { + if(threads_per_sm>=opt_threads_per_sm) { + opt_block_size = block_size; + opt_threads_per_sm = threads_per_sm; + } + } + block_size-=32; + } + return opt_block_size; } template -struct CudaGetOptBlockSize,true> { +struct CudaGetOptBlockSize,true> { static int get_block_size(const typename DriverType::functor_type & f, const size_t vector_length, const size_t shmem_extra_block, const size_t shmem_extra_thread) { int blockSize=16; @@ -275,7 +396,7 @@ struct CudaGetOptBlockSize,true> { }; template -struct CudaGetOptBlockSize,false> { +struct CudaGetOptBlockSize,false> { static int get_block_size(const typename DriverType::functor_type & f, const size_t vector_length, const size_t shmem_extra_block, const size_t shmem_extra_thread) { int blockSize=16; @@ -305,7 +426,7 @@ struct CudaGetOptBlockSize,false> { }; template -struct CudaGetOptBlockSize,true> { +struct CudaGetOptBlockSize,true> { static int get_block_size(const typename DriverType::functor_type & f, const size_t vector_length, const size_t shmem_extra_block, const size_t shmem_extra_thread) { int blockSize=16; diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.cpp similarity index 86% rename from lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp rename to lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.cpp index 4fd7a9c69e..0ca9e3c160 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Impl.cpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.cpp @@ -50,7 +50,8 @@ #include #include -#include +#include +#include #include #include #include @@ -217,78 +218,6 @@ const CudaInternalDevices & CudaInternalDevices::singleton() } -//---------------------------------------------------------------------------- - -class CudaInternal { -private: - - CudaInternal( const CudaInternal & ); - CudaInternal & operator = ( const CudaInternal & ); - - -public: - - typedef Cuda::size_type size_type ; - - int m_cudaDev ; - int m_cudaArch ; - unsigned m_multiProcCount ; - unsigned m_maxWarpCount ; - unsigned m_maxBlock ; - unsigned m_maxSharedWords ; - uint32_t m_maxConcurrency ; - size_type m_scratchSpaceCount ; - size_type m_scratchFlagsCount ; - size_type m_scratchUnifiedCount ; - size_type m_scratchUnifiedSupported ; - size_type m_streamCount ; - size_type * m_scratchSpace ; - size_type * m_scratchFlags ; - size_type * m_scratchUnified ; - uint32_t * m_scratchConcurrentBitset ; - cudaStream_t * m_stream ; - - static int was_initialized; - static int was_finalized; - - static CudaInternal & singleton(); - - int verify_is_initialized( const char * const label ) const ; - - int is_initialized() const - { return 0 != m_scratchSpace && 0 != m_scratchFlags ; } - - void initialize( int cuda_device_id , int stream_count ); - void finalize(); - - void print_configuration( std::ostream & ) const ; - - ~CudaInternal(); - - CudaInternal() - : m_cudaDev( -1 ) - , m_cudaArch( -1 ) - , m_multiProcCount( 0 ) - , m_maxWarpCount( 0 ) - , m_maxBlock( 0 ) - , m_maxSharedWords( 0 ) - , m_maxConcurrency( 0 ) - , m_scratchSpaceCount( 0 ) - , m_scratchFlagsCount( 0 ) - , m_scratchUnifiedCount( 0 ) - , m_scratchUnifiedSupported( 0 ) - , m_streamCount( 0 ) - , m_scratchSpace( 0 ) - , m_scratchFlags( 0 ) - , m_scratchUnified( 0 ) - , m_scratchConcurrentBitset( 0 ) - , m_stream( 0 ) - {} - - size_type * scratch_space( const size_type size ); - size_type * scratch_flags( const size_type size ); - size_type * scratch_unified( const size_type size ); -}; int CudaInternal::was_initialized = 0; int CudaInternal::was_finalized = 0; @@ -366,8 +295,11 @@ CudaInternal & CudaInternal::singleton() static CudaInternal self ; return self ; } +void CudaInternal::fence() const { + cudaStreamSynchronize(m_stream); +} -void CudaInternal::initialize( int cuda_device_id , int stream_count ) +void CudaInternal::initialize( int cuda_device_id , cudaStream_t stream ) { if ( was_finalized ) Kokkos::abort("Calling Cuda::initialize after Cuda::finalize is illegal\n"); was_initialized = 1; @@ -454,6 +386,15 @@ void CudaInternal::initialize( int cuda_device_id , int stream_count ) m_maxBlock = cudaProp.maxGridSize[0] ; + m_shmemPerSM = cudaProp.sharedMemPerMultiprocessor ; + m_maxShmemPerBlock = cudaProp.sharedMemPerBlock ; + m_regsPerSM = cudaProp.regsPerMultiprocessor ; + m_maxBlocksPerSM = m_cudaArch < 500 ? 16 : ( + m_cudaArch < 750 ? 32 : ( + m_cudaArch == 750 ? 16 : 32)); + m_maxThreadsPerSM = cudaProp.maxThreadsPerMultiProcessor ; + m_maxThreadsPerBlock = cudaProp.maxThreadsPerBlock ; + //---------------------------------- m_scratchUnifiedSupported = cudaProp.unifiedAddressing ; @@ -482,10 +423,9 @@ void CudaInternal::initialize( int cuda_device_id , int stream_count ) // Concurrent bitset for obtaining unique tokens from within // an executing kernel. { - const unsigned max_threads_per_sm = 2048 ; // up to capability 7.0 m_maxConcurrency = - max_threads_per_sm * cudaProp.multiProcessorCount ; + m_maxThreadsPerSM * cudaProp.multiProcessorCount ; const int32_t buffer_bound = Kokkos::Impl::concurrent_bitset::buffer_bound( m_maxConcurrency ); @@ -507,11 +447,6 @@ void CudaInternal::initialize( int cuda_device_id , int stream_count ) } //---------------------------------- - if ( stream_count ) { - m_stream = (cudaStream_t*) ::malloc( stream_count * sizeof(cudaStream_t) ); - m_streamCount = stream_count ; - for ( size_type i = 0 ; i < m_streamCount ; ++i ) m_stream[i] = 0 ; - } } else { @@ -539,7 +474,7 @@ void CudaInternal::initialize( int cuda_device_id , int stream_count ) if( Kokkos::show_warnings() && !cuda_launch_blocking() ) { std::cerr << "Kokkos::Cuda::initialize WARNING: Cuda is allocating into UVMSpace by default" << std::endl; std::cerr << " without setting CUDA_LAUNCH_BLOCKING=1." << std::endl; - std::cerr << " The code must call Cuda::fence() after each kernel" << std::endl; + std::cerr << " The code must call Cuda().fence() after each kernel" << std::endl; std::cerr << " or will likely crash when accessing data on the host." << std::endl; } @@ -568,7 +503,10 @@ void CudaInternal::initialize( int cuda_device_id , int stream_count ) #endif // Init the array for used for arbitrarily sized atomics - Impl::initialize_host_cuda_lock_arrays(); + if(stream == 0) + Impl::initialize_host_cuda_lock_arrays(); + + m_stream = stream; } //---------------------------------------------------------------------------- @@ -578,7 +516,7 @@ enum { sizeScratchGrain = sizeof(ScratchGrain) }; Cuda::size_type * -CudaInternal::scratch_flags( const Cuda::size_type size ) +CudaInternal::scratch_flags( const Cuda::size_type size ) const { if ( verify_is_initialized("scratch_flags") && m_scratchFlagsCount * sizeScratchGrain < size ) { @@ -587,6 +525,9 @@ CudaInternal::scratch_flags( const Cuda::size_type size ) typedef Kokkos::Impl::SharedAllocationRecord< Kokkos::CudaSpace , void > Record ; + if( m_scratchFlags ) + Record::decrement( Record::get_record( m_scratchFlags ) ); + Record * const r = Record::allocate( Kokkos::CudaSpace() , "InternalScratchFlags" , ( sizeof( ScratchGrain ) * m_scratchFlagsCount ) ); @@ -602,7 +543,7 @@ CudaInternal::scratch_flags( const Cuda::size_type size ) } Cuda::size_type * -CudaInternal::scratch_space( const Cuda::size_type size ) +CudaInternal::scratch_space( const Cuda::size_type size ) const { if ( verify_is_initialized("scratch_space") && m_scratchSpaceCount * sizeScratchGrain < size ) { @@ -610,6 +551,9 @@ CudaInternal::scratch_space( const Cuda::size_type size ) typedef Kokkos::Impl::SharedAllocationRecord< Kokkos::CudaSpace , void > Record ; + if( m_scratchSpace ) + Record::decrement( Record::get_record( m_scratchSpace ) ); + Record * const r = Record::allocate( Kokkos::CudaSpace() , "InternalScratchSpace" , ( sizeof( ScratchGrain ) * m_scratchSpaceCount ) ); @@ -623,7 +567,7 @@ CudaInternal::scratch_space( const Cuda::size_type size ) } Cuda::size_type * -CudaInternal::scratch_unified( const Cuda::size_type size ) +CudaInternal::scratch_unified( const Cuda::size_type size ) const { if ( verify_is_initialized("scratch_unified") && m_scratchUnifiedSupported && m_scratchUnifiedCount * sizeScratchGrain < size ) { @@ -632,6 +576,9 @@ CudaInternal::scratch_unified( const Cuda::size_type size ) typedef Kokkos::Impl::SharedAllocationRecord< Kokkos::CudaHostPinnedSpace , void > Record ; + if( m_scratchUnified ) + Record::decrement( Record::get_record( m_scratchUnified ) ); + Record * const r = Record::allocate( Kokkos::CudaHostPinnedSpace() , "InternalScratchUnified" , ( sizeof( ScratchGrain ) * m_scratchUnifiedCount ) ); @@ -644,6 +591,31 @@ CudaInternal::scratch_unified( const Cuda::size_type size ) return m_scratchUnified ; } +Cuda::size_type * +CudaInternal::scratch_functor( const Cuda::size_type size ) const +{ + if ( verify_is_initialized("scratch_functor") && + m_scratchFunctorSize < size ) { + + m_scratchFunctorSize = size ; + + typedef Kokkos::Impl::SharedAllocationRecord< Kokkos::CudaSpace , void > Record ; + + if( m_scratchFunctor ) + Record::decrement( Record::get_record( m_scratchFunctor ) ); + + Record * const r = Record::allocate( Kokkos::CudaSpace() + , "InternalScratchFunctor" + , m_scratchFunctorSize ); + + Record::increment( r ); + + m_scratchFunctor = reinterpret_cast( r->data() ); + } + + return m_scratchFunctor ; +} + //---------------------------------------------------------------------------- void CudaInternal::finalize() @@ -653,13 +625,7 @@ void CudaInternal::finalize() Impl::finalize_host_cuda_lock_arrays(); - if ( m_stream ) { - for ( size_type i = 1 ; i < m_streamCount ; ++i ) { - cudaStreamDestroy( m_stream[i] ); - m_stream[i] = 0 ; - } - ::free( m_stream ); - } + if(m_stream!=0) cudaStreamDestroy(m_stream); typedef Kokkos::Impl::SharedAllocationRecord< CudaSpace > RecordCuda ; typedef Kokkos::Impl::SharedAllocationRecord< CudaHostPinnedSpace > RecordHost ; @@ -668,6 +634,8 @@ void CudaInternal::finalize() RecordCuda::decrement( RecordCuda::get_record( m_scratchSpace ) ); RecordHost::decrement( RecordHost::get_record( m_scratchUnified ) ); RecordCuda::decrement( RecordCuda::get_record( m_scratchConcurrentBitset ) ); + if(m_scratchFunctorSize>0) + RecordCuda::decrement( RecordCuda::get_record( m_scratchFunctor ) ); m_cudaDev = -1 ; m_multiProcCount = 0 ; @@ -713,14 +681,14 @@ Cuda::size_type cuda_internal_maximum_grid_count() Cuda::size_type cuda_internal_maximum_shared_words() { return CudaInternal::singleton().m_maxSharedWords ; } -Cuda::size_type * cuda_internal_scratch_space( const Cuda::size_type size ) -{ return CudaInternal::singleton().scratch_space( size ); } +Cuda::size_type * cuda_internal_scratch_space( const Cuda& instance, const Cuda::size_type size ) +{ return instance.impl_internal_space_instance()->scratch_space( size ); } -Cuda::size_type * cuda_internal_scratch_flags( const Cuda::size_type size ) -{ return CudaInternal::singleton().scratch_flags( size ); } +Cuda::size_type * cuda_internal_scratch_flags( const Cuda& instance, const Cuda::size_type size ) +{ return instance.impl_internal_space_instance()->scratch_flags( size ); } -Cuda::size_type * cuda_internal_scratch_unified( const Cuda::size_type size ) -{ return CudaInternal::singleton().scratch_unified( size ); } +Cuda::size_type * cuda_internal_scratch_unified( const Cuda& instance, const Cuda::size_type size ) +{ return instance.impl_internal_space_instance()->scratch_unified( size ); } } // namespace Impl @@ -749,7 +717,7 @@ void Cuda::initialize( const Cuda::SelectDevice config , size_t num_instances ) void Cuda::impl_initialize( const Cuda::SelectDevice config , size_t num_instances ) #endif { - Impl::CudaInternal::singleton().initialize( config.cuda_device_id , num_instances ); + Impl::CudaInternal::singleton().initialize( config.cuda_device_id , 0 ); #if defined(KOKKOS_ENABLE_PROFILING) Kokkos::Profiling::initialize(); @@ -800,19 +768,17 @@ void Cuda::impl_finalize() } Cuda::Cuda() - : m_device( Impl::CudaInternal::singleton().m_cudaDev ) - , m_stream( 0 ) + : m_space_instance( &Impl::CudaInternal::singleton() ) { Impl::CudaInternal::singleton().verify_is_initialized( "Cuda instance constructor" ); } -Cuda::Cuda( const int instance_id ) - : m_device( Impl::CudaInternal::singleton().m_cudaDev ) - , m_stream( - Impl::CudaInternal::singleton().verify_is_initialized( "Cuda instance constructor" ) - ? Impl::CudaInternal::singleton().m_stream[ instance_id % Impl::CudaInternal::singleton().m_streamCount ] - : 0 ) -{} +Cuda::Cuda(cudaStream_t stream) + : m_space_instance(new Impl::CudaInternal) +{ + Impl::CudaInternal::singleton().verify_is_initialized( "Cuda instance constructor" ); + m_space_instance->initialize(Impl::CudaInternal::singleton().m_cudaDev,stream); +} void Cuda::print_configuration( std::ostream & s , const bool ) { Impl::CudaInternal::singleton().print_configuration( s ); } @@ -823,13 +789,27 @@ bool Cuda::sleep() { return false ; } bool Cuda::wake() { return true ; } #endif -void Cuda::fence() +void Cuda::impl_static_fence() { Kokkos::Impl::cuda_device_synchronize(); } +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE +void Cuda::fence() { + impl_static_fence(); +} +#else +void Cuda::fence() const { + m_space_instance->fence(); +} +#endif + const char* Cuda::name() { return "Cuda"; } +cudaStream_t Cuda::cuda_stream() const { return m_space_instance->m_stream ; } +int Cuda::cuda_device() const { return m_space_instance->m_cudaDev ; } + + } // namespace Kokkos namespace Kokkos { diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.hpp new file mode 100644 index 0000000000..f9e333fcf0 --- /dev/null +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Instance.hpp @@ -0,0 +1,156 @@ +#ifndef KOKKOS_CUDA_INSTANCE_HPP_ +#define KOKKOS_CUDA_INSTANCE_HPP_ + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +struct CudaTraits { + enum { WarpSize = 32 /* 0x0020 */ }; + enum { WarpIndexMask = 0x001f /* Mask for warpindex */ }; + enum { WarpIndexShift = 5 /* WarpSize == 1 << WarpShift */ }; + + enum { ConstantMemoryUsage = 0x008000 /* 32k bytes */ }; + enum { ConstantMemoryCache = 0x002000 /* 8k bytes */ }; + enum { KernelArgumentLimit = 0x001000 /* 4k bytes */ }; + + typedef unsigned long + ConstantGlobalBufferType[ ConstantMemoryUsage / sizeof(unsigned long) ]; + +#if defined(KOKKOS_ARCH_VOLTA) || \ + defined(KOKKOS_ARCH_PASCAL) + enum { ConstantMemoryUseThreshold = 0x000200 /* 0 bytes -> always use constant (or global)*/ }; +#else + enum { ConstantMemoryUseThreshold = 0x000200 /* 512 bytes */ }; +#endif + + KOKKOS_INLINE_FUNCTION static + CudaSpace::size_type warp_count( CudaSpace::size_type i ) + { return ( i + WarpIndexMask ) >> WarpIndexShift ; } + + KOKKOS_INLINE_FUNCTION static + CudaSpace::size_type warp_align( CudaSpace::size_type i ) + { + enum { Mask = ~CudaSpace::size_type( WarpIndexMask ) }; + return ( i + WarpIndexMask ) & Mask ; + } +}; + +//---------------------------------------------------------------------------- + +CudaSpace::size_type cuda_internal_multiprocessor_count(); +CudaSpace::size_type cuda_internal_maximum_warp_count(); +CudaSpace::size_type cuda_internal_maximum_grid_count(); +CudaSpace::size_type cuda_internal_maximum_shared_words(); + +CudaSpace::size_type cuda_internal_maximum_concurrent_block_count(); + +CudaSpace::size_type * cuda_internal_scratch_flags( const Cuda&, const CudaSpace::size_type size ); +CudaSpace::size_type * cuda_internal_scratch_space( const Cuda&, const CudaSpace::size_type size ); +CudaSpace::size_type * cuda_internal_scratch_unified( const Cuda&, const CudaSpace::size_type size ); + +} // namespace Impl +} // namespace Kokkos + +//---------------------------------------------------------------------------- +namespace Kokkos { +namespace Impl { + +class CudaInternal { +private: + + CudaInternal( const CudaInternal & ); + CudaInternal & operator = ( const CudaInternal & ); + + +public: + + typedef Cuda::size_type size_type ; + + int m_cudaDev ; + + // Device Properties + int m_cudaArch ; + unsigned m_multiProcCount ; + unsigned m_maxWarpCount ; + unsigned m_maxBlock ; + unsigned m_maxSharedWords ; + uint32_t m_maxConcurrency ; + int m_shmemPerSM ; + int m_maxShmemPerBlock ; + int m_regsPerSM ; + int m_maxBlocksPerSM ; + int m_maxThreadsPerSM ; + int m_maxThreadsPerBlock ; + + mutable size_type m_scratchSpaceCount ; + mutable size_type m_scratchFlagsCount ; + mutable size_type m_scratchUnifiedCount ; + mutable size_type m_scratchFunctorSize ; + size_type m_scratchUnifiedSupported ; + size_type m_streamCount ; + mutable size_type * m_scratchSpace ; + mutable size_type * m_scratchFlags ; + mutable size_type * m_scratchUnified ; + mutable size_type * m_scratchFunctor ; + uint32_t * m_scratchConcurrentBitset ; + cudaStream_t m_stream ; + + static int was_initialized; + static int was_finalized; + + static CudaInternal & singleton(); + + int verify_is_initialized( const char * const label ) const ; + + int is_initialized() const + { return 0 != m_scratchSpace && 0 != m_scratchFlags ; } + + void initialize( int cuda_device_id , cudaStream_t stream = 0 ); + void finalize(); + + void print_configuration( std::ostream & ) const ; + + void fence() const ; + + ~CudaInternal(); + + CudaInternal() + : m_cudaDev( -1 ) + , m_cudaArch( -1 ) + , m_multiProcCount( 0 ) + , m_maxWarpCount( 0 ) + , m_maxBlock( 0 ) + , m_maxSharedWords( 0 ) + , m_maxConcurrency( 0 ) + , m_shmemPerSM( 0 ) + , m_maxShmemPerBlock( 0 ) + , m_regsPerSM( 0 ) + , m_maxBlocksPerSM( 0 ) + , m_maxThreadsPerSM( 0 ) + , m_maxThreadsPerBlock( 0 ) + , m_scratchSpaceCount( 0 ) + , m_scratchFlagsCount( 0 ) + , m_scratchUnifiedCount( 0 ) + , m_scratchFunctorSize( 0 ) + , m_scratchUnifiedSupported( 0 ) + , m_streamCount( 0 ) + , m_scratchSpace( 0 ) + , m_scratchFlags( 0 ) + , m_scratchUnified( 0 ) + , m_scratchFunctor( 0 ) + , m_scratchConcurrentBitset( 0 ) + , m_stream( 0 ) + {} + + size_type * scratch_space( const size_type size ) const ; + size_type * scratch_flags( const size_type size ) const ; + size_type * scratch_unified( const size_type size ) const ; + size_type * scratch_functor( const size_type size ) const ; +}; + +} // Namespace Impl +} // Namespace Kokkos +#endif diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_KernelLaunch.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_KernelLaunch.hpp new file mode 100644 index 0000000000..2ec868c1f1 --- /dev/null +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_KernelLaunch.hpp @@ -0,0 +1,579 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_CUDAEXEC_HPP +#define KOKKOS_CUDAEXEC_HPP + +#include +#ifdef KOKKOS_ENABLE_CUDA + +#include +#include +#include +#include +#include +#include +#include +#include + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#if defined( __CUDACC__ ) + +/** \brief Access to constant memory on the device */ +#ifdef KOKKOS_ENABLE_CUDA_RELOCATABLE_DEVICE_CODE + +__device__ __constant__ +extern unsigned long kokkos_impl_cuda_constant_memory_buffer[] ; + +#else + +__device__ __constant__ +unsigned long kokkos_impl_cuda_constant_memory_buffer[ Kokkos::Impl::CudaTraits::ConstantMemoryUsage / sizeof(unsigned long) ] ; + +#endif + +namespace Kokkos { +namespace Impl { + void* cuda_resize_scratch_space(std::int64_t bytes, bool force_shrink = false); +} +} + +template< typename T > +inline +__device__ +T * kokkos_impl_cuda_shared_memory() +{ extern __shared__ Kokkos::CudaSpace::size_type sh[]; return (T*) sh ; } + +namespace Kokkos { +namespace Impl { + +//---------------------------------------------------------------------------- +// See section B.17 of Cuda C Programming Guide Version 3.2 +// for discussion of +// __launch_bounds__(maxThreadsPerBlock,minBlocksPerMultiprocessor) +// function qualifier which could be used to improve performance. +//---------------------------------------------------------------------------- +// Maximize L1 cache and minimize shared memory: +// cudaFuncSetCacheConfig(MyKernel, cudaFuncCachePreferL1 ); +// For 2.0 capability: 48 KB L1 and 16 KB shared +//---------------------------------------------------------------------------- + +template< class DriverType> +__global__ +static void cuda_parallel_launch_constant_memory() +{ + const DriverType & driver = + *((const DriverType *) kokkos_impl_cuda_constant_memory_buffer ); + + driver(); +} + +template< class DriverType, unsigned int maxTperB, unsigned int minBperSM > +__global__ +__launch_bounds__(maxTperB, minBperSM) +static void cuda_parallel_launch_constant_memory() +{ + const DriverType & driver = + *((const DriverType *) kokkos_impl_cuda_constant_memory_buffer ); + + driver(); +} + +template< class DriverType> +__global__ +static void cuda_parallel_launch_local_memory( const DriverType driver ) +{ + driver(); +} + +template< class DriverType, unsigned int maxTperB, unsigned int minBperSM > +__global__ +__launch_bounds__(maxTperB, minBperSM) +static void cuda_parallel_launch_local_memory( const DriverType driver ) +{ + driver(); +} + +template< class DriverType> +__global__ +static void cuda_parallel_launch_global_memory( const DriverType* driver ) +{ + driver->operator()(); +} + +template< class DriverType, unsigned int maxTperB, unsigned int minBperSM > +__global__ +__launch_bounds__(maxTperB, minBperSM) +static void cuda_parallel_launch_global_memory( const DriverType* driver ) +{ + driver->operator()(); +} + +template< class DriverType> +__global__ +static void cuda_parallel_launch_constant_or_global_memory( const DriverType* driver_ptr ) +{ + const DriverType & driver = driver_ptr!=NULL ? *driver_ptr : + *((const DriverType *) kokkos_impl_cuda_constant_memory_buffer ); + + driver(); +} + +template< class DriverType, unsigned int maxTperB, unsigned int minBperSM > +__global__ +__launch_bounds__(maxTperB, minBperSM) +static void cuda_parallel_launch_constant_or_global_memory( const DriverType* driver_ptr ) +{ + const DriverType & driver = driver_ptr!=NULL ? *driver_ptr : + *((const DriverType *) kokkos_impl_cuda_constant_memory_buffer ); + + driver(); +} + +template< class DriverType > +struct DeduceCudaLaunchMechanism { + constexpr static const Kokkos::Experimental::WorkItemProperty::HintLightWeight_t light_weight = Kokkos::Experimental::WorkItemProperty::HintLightWeight; + constexpr static const Kokkos::Experimental::WorkItemProperty::HintHeavyWeight_t heavy_weight = Kokkos::Experimental::WorkItemProperty::HintHeavyWeight ; + constexpr static const typename DriverType::Policy::work_item_property property = typename DriverType::Policy::work_item_property(); + + static constexpr const Experimental::CudaLaunchMechanism valid_launch_mechanism = + // BuildValidMask + (sizeof(DriverType) + , Experimental::CudaLaunchMechanism LaunchMechanism = + DeduceCudaLaunchMechanism::launch_mechanism > +struct CudaParallelLaunch ; + +template < class DriverType + , unsigned int MaxThreadsPerBlock + , unsigned int MinBlocksPerSM> +struct CudaParallelLaunch< DriverType + , Kokkos::LaunchBounds< MaxThreadsPerBlock + , MinBlocksPerSM > + , Experimental::CudaLaunchMechanism::ConstantMemory> +{ + static_assert(sizeof(DriverType)m_maxShmemPerBlock < shmem ) { + Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: shared memory request is too large") ); + } + #ifndef KOKKOS_ARCH_KEPLER + // On Kepler the L1 has no benefit since it doesn't cache reads + else { + CUDA_SAFE_CALL( + cudaFuncSetCacheConfig + ( cuda_parallel_launch_constant_memory + < DriverType, MaxThreadsPerBlock, MinBlocksPerSM > + , ( prefer_shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1 ) + ) ); + } + #endif + + // Copy functor to constant memory on the device + cudaMemcpyToSymbolAsync( + kokkos_impl_cuda_constant_memory_buffer, &driver, sizeof(DriverType), 0, cudaMemcpyHostToDevice, cudaStream_t(cuda_instance->m_stream)); + + KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE(); + + // Invoke the driver function on the device + cuda_parallel_launch_constant_memory + < DriverType, MaxThreadsPerBlock, MinBlocksPerSM > + <<< grid , block , shmem , cuda_instance->m_stream >>>(); + +#if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK ) + CUDA_SAFE_CALL( cudaGetLastError() ); + Kokkos::Cuda().fence(); +#endif + } + } + + static cudaFuncAttributes get_cuda_func_attributes() { + cudaFuncAttributes attr; + cudaFuncGetAttributes(&attr,cuda_parallel_launch_constant_memory + < DriverType, MaxThreadsPerBlock, MinBlocksPerSM >); + return attr; + } +}; + +template < class DriverType> +struct CudaParallelLaunch< DriverType + , Kokkos::LaunchBounds<0,0> + , Experimental::CudaLaunchMechanism::ConstantMemory > +{ + static_assert(sizeof(DriverType)m_maxShmemPerBlock < shmem ) { + Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: shared memory request is too large") ); + } + #ifndef KOKKOS_ARCH_KEPLER + // On Kepler the L1 has no benefit since it doesn't cache reads + else { + CUDA_SAFE_CALL( + cudaFuncSetCacheConfig + ( cuda_parallel_launch_constant_memory< DriverType > + , ( prefer_shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1 ) + ) ); + } + #endif + + // Copy functor to constant memory on the device + cudaMemcpyToSymbolAsync( + kokkos_impl_cuda_constant_memory_buffer, &driver, sizeof(DriverType), 0, cudaMemcpyHostToDevice, cudaStream_t(cuda_instance->m_stream)); + + KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE(); + + // Invoke the driver function on the device + cuda_parallel_launch_constant_memory< DriverType > + <<< grid , block , shmem , cuda_instance->m_stream >>>(); + +#if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK ) + CUDA_SAFE_CALL( cudaGetLastError() ); + Kokkos::Cuda().fence(); +#endif + } + } + + static cudaFuncAttributes get_cuda_func_attributes() { + cudaFuncAttributes attr; + cudaFuncGetAttributes(&attr,cuda_parallel_launch_constant_memory + < DriverType >); + return attr; + } +}; + +template < class DriverType + , unsigned int MaxThreadsPerBlock + , unsigned int MinBlocksPerSM > +struct CudaParallelLaunch< DriverType + , Kokkos::LaunchBounds< MaxThreadsPerBlock + , MinBlocksPerSM > + , Experimental::CudaLaunchMechanism::LocalMemory > +{ + static_assert(sizeof(DriverType)m_maxShmemPerBlock < shmem ) { + Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: shared memory request is too large") ); + } + #ifndef KOKKOS_ARCH_KEPLER + // On Kepler the L1 has no benefit since it doesn't cache reads + else { + CUDA_SAFE_CALL( + cudaFuncSetCacheConfig + ( cuda_parallel_launch_local_memory + < DriverType, MaxThreadsPerBlock, MinBlocksPerSM > + , ( prefer_shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1 ) + ) ); + } + #endif + + KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE(); + + // Invoke the driver function on the device + cuda_parallel_launch_local_memory + < DriverType, MaxThreadsPerBlock, MinBlocksPerSM > + <<< grid , block , shmem , cuda_instance->m_stream >>>( driver ); + +#if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK ) + CUDA_SAFE_CALL( cudaGetLastError() ); + Kokkos::Cuda().fence(); +#endif + } + } + + static cudaFuncAttributes get_cuda_func_attributes() { + cudaFuncAttributes attr; + cudaFuncGetAttributes(&attr,cuda_parallel_launch_local_memory + < DriverType, MaxThreadsPerBlock, MinBlocksPerSM >); + return attr; + } +}; + +template < class DriverType> +struct CudaParallelLaunch< DriverType + , Kokkos::LaunchBounds<0,0> + , Experimental::CudaLaunchMechanism::LocalMemory > +{ + static_assert(sizeof(DriverType)m_maxShmemPerBlock < shmem ) { + Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: shared memory request is too large") ); + } + #ifndef KOKKOS_ARCH_KEPLER + // On Kepler the L1 has no benefit since it doesn't cache reads + else { + CUDA_SAFE_CALL( + cudaFuncSetCacheConfig + ( cuda_parallel_launch_local_memory< DriverType > + , ( prefer_shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1 ) + ) ); + } + #endif + + KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE(); + + // Invoke the driver function on the device + cuda_parallel_launch_local_memory< DriverType > + <<< grid , block , shmem , cuda_instance->m_stream >>>( driver ); + +#if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK ) + CUDA_SAFE_CALL( cudaGetLastError() ); + Kokkos::Cuda().fence(); +#endif + } + } + + static cudaFuncAttributes get_cuda_func_attributes() { + cudaFuncAttributes attr; + cudaFuncGetAttributes(&attr,cuda_parallel_launch_local_memory + < DriverType >); + return attr; + } +}; + +template < class DriverType + , unsigned int MaxThreadsPerBlock + , unsigned int MinBlocksPerSM> +struct CudaParallelLaunch< DriverType + , Kokkos::LaunchBounds< MaxThreadsPerBlock + , MinBlocksPerSM> + , Experimental::CudaLaunchMechanism::GlobalMemory > +{ + inline + CudaParallelLaunch( const DriverType & driver + , const dim3 & grid + , const dim3 & block + , const int shmem + , CudaInternal* cuda_instance + , const bool prefer_shmem ) + { + if ( (grid.x != 0) && ( ( block.x * block.y * block.z ) != 0 ) ) { + + if ( cuda_instance->m_maxShmemPerBlock < shmem ) { + Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: shared memory request is too large") ); + } + #ifndef KOKKOS_ARCH_KEPLER + // On Kepler the L1 has no benefit since it doesn't cache reads + else { + CUDA_SAFE_CALL( + cudaFuncSetCacheConfig + ( cuda_parallel_launch_global_memory + < DriverType, MaxThreadsPerBlock, MinBlocksPerSM > + , ( prefer_shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1 ) + ) ); + } + #endif + + KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE(); + + DriverType* driver_ptr = NULL; + driver_ptr = reinterpret_cast(cuda_instance->scratch_functor(sizeof(DriverType))); + cudaMemcpyAsync(driver_ptr,&driver, sizeof(DriverType), cudaMemcpyDefault, cuda_instance->m_stream); + + // Invoke the driver function on the device + cuda_parallel_launch_global_memory + < DriverType, MaxThreadsPerBlock, MinBlocksPerSM > + <<< grid , block , shmem , cuda_instance->m_stream >>>( driver_ptr ); + +#if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK ) + CUDA_SAFE_CALL( cudaGetLastError() ); + Kokkos::Cuda().fence(); +#endif + } + } + static cudaFuncAttributes get_cuda_func_attributes() { + cudaFuncAttributes attr; + cudaFuncGetAttributes(&attr,cuda_parallel_launch_global_memory + < DriverType, MaxThreadsPerBlock, MinBlocksPerSM >); + return attr; + } + +}; + +template < class DriverType> +struct CudaParallelLaunch< DriverType + , Kokkos::LaunchBounds<0,0> + , Experimental::CudaLaunchMechanism::GlobalMemory > +{ + inline + CudaParallelLaunch( const DriverType & driver + , const dim3 & grid + , const dim3 & block + , const int shmem + , CudaInternal* cuda_instance + , const bool prefer_shmem) + { + if ( (grid.x != 0) && ( ( block.x * block.y * block.z ) != 0 ) ) { + + if ( cuda_instance->m_maxShmemPerBlock < shmem ) { + Kokkos::Impl::throw_runtime_exception( std::string("CudaParallelLaunch FAILED: shared memory request is too large") ); + } + #ifndef KOKKOS_ARCH_KEPLER + // On Kepler the L1 has no benefit since it doesn't cache reads + else { + CUDA_SAFE_CALL( + cudaFuncSetCacheConfig + ( cuda_parallel_launch_global_memory< DriverType > + , ( prefer_shmem ? cudaFuncCachePreferShared : cudaFuncCachePreferL1 ) + ) ); + } + #endif + + KOKKOS_ENSURE_CUDA_LOCK_ARRAYS_ON_DEVICE(); + + DriverType* driver_ptr = NULL; + driver_ptr = reinterpret_cast(cuda_instance->scratch_functor(sizeof(DriverType))); + cudaMemcpyAsync(driver_ptr,&driver, sizeof(DriverType), cudaMemcpyDefault, cuda_instance->m_stream); + + cuda_parallel_launch_global_memory< DriverType > + <<< grid , block , shmem , cuda_instance->m_stream >>>( driver_ptr ); + +#if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK ) + CUDA_SAFE_CALL( cudaGetLastError() ); + Kokkos::Cuda().fence(); +#endif + } + } + + static cudaFuncAttributes get_cuda_func_attributes() { + cudaFuncAttributes attr; + cudaFuncGetAttributes(&attr,cuda_parallel_launch_global_memory + < DriverType >); + return attr; + } +}; +//---------------------------------------------------------------------------- + +} // namespace Impl +} // namespace Kokkos + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#endif /* defined( __CUDACC__ ) */ +#endif /* defined( KOKKOS_ENABLE_CUDA ) */ +#endif /* #ifndef KOKKOS_CUDAEXEC_HPP */ + diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp index 665d0732a7..c05fbcc6c1 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Parallel.hpp @@ -55,9 +55,9 @@ #include #include -#include +#include #include -#include +#include #include #include #include @@ -73,6 +73,9 @@ //---------------------------------------------------------------------------- namespace Kokkos { + +extern bool show_warnings() noexcept; + namespace Impl { template< class ... Properties > @@ -85,10 +88,14 @@ public: typedef PolicyTraits traits; + template< class ExecSpace, class ... OtherProperties > + friend class TeamPolicyInternal; + private: enum { MAX_WARP = 8 }; + typename traits::execution_space m_space; int m_league_size ; int m_team_size ; int m_vector_length ; @@ -101,6 +108,19 @@ public: //! Execution space of this execution policy typedef Kokkos::Cuda execution_space ; + template + TeamPolicyInternal( const TeamPolicyInternal& p ) { + m_league_size = p.m_league_size; + m_team_size = p.m_team_size; + m_vector_length = p.m_vector_length; + m_team_scratch_size[0] = p.m_team_scratch_size[0]; + m_team_scratch_size[1] = p.m_team_scratch_size[1]; + m_thread_scratch_size[0] = p.m_thread_scratch_size[0]; + m_thread_scratch_size[1] = p.m_thread_scratch_size[1]; + m_chunk_size = p.m_chunk_size; + m_space = p.m_space; + } + TeamPolicyInternal& operator = (const TeamPolicyInternal& p) { m_league_size = p.m_league_size; m_team_size = p.m_team_size; @@ -110,6 +130,7 @@ public: m_thread_scratch_size[0] = p.m_thread_scratch_size[0]; m_thread_scratch_size[1] = p.m_thread_scratch_size[1]; m_chunk_size = p.m_chunk_size; + m_space = p.m_space; return *this; } @@ -117,7 +138,7 @@ public: #ifdef KOKKOS_ENABLE_DEPRECATED_CODE template< class FunctorType > - inline static + static inline int team_size_max( const FunctorType & functor ) { int n = MAX_WARP * Impl::CudaTraits::WarpSize ; @@ -128,7 +149,7 @@ public: /* for team reduce */ + ( n + 2 ) * sizeof(double) /* for team shared */ + Impl::FunctorTeamShmemSize< FunctorType >::value( functor , n ); - if ( shmem_size < Impl::CudaTraits::SharedMemoryCapacity ) break ; + if ( shmem_size < typename traits::execution_space().impl_internal_space_instance()->m_maxShmemPerBlock ) break ; } return n ; @@ -138,7 +159,10 @@ public: template int team_size_max( const FunctorType& f, const ParallelForTag& ) const { typedef Impl::ParallelFor< FunctorType , TeamPolicy > closure_type; - int block_size = Kokkos::Impl::cuda_get_max_block_size< closure_type, typename traits::launch_bounds >( f ,(size_t) vector_length(), + cudaFuncAttributes attr = CudaParallelLaunch< closure_type, typename traits::launch_bounds >:: + get_cuda_func_attributes(); + int block_size = Kokkos::Impl::cuda_get_max_block_size< FunctorType, typename traits::launch_bounds >( + space().impl_internal_space_instance(),attr,f ,(size_t) vector_length(), (size_t) team_scratch_size(0) + 2*sizeof(double), (size_t) thread_scratch_size(0) + sizeof(double) ); return block_size/vector_length(); } @@ -150,7 +174,10 @@ public: typedef Impl::ParallelReduce< FunctorType , TeamPolicy, reducer_type > closure_type; typedef Impl::FunctorValueTraits< FunctorType , typename traits::work_tag > functor_value_traits; - int block_size = Kokkos::Impl::cuda_get_max_block_size< closure_type, typename traits::launch_bounds >( f ,(size_t) vector_length(), + cudaFuncAttributes attr = CudaParallelLaunch< closure_type, typename traits::launch_bounds >:: + get_cuda_func_attributes(); + int block_size = Kokkos::Impl::cuda_get_max_block_size< FunctorType, typename traits::launch_bounds >( + space().impl_internal_space_instance(),attr,f ,(size_t) vector_length(), (size_t) team_scratch_size(0) + 2*sizeof(double), (size_t) thread_scratch_size(0) + sizeof(double) + ((functor_value_traits::StaticValueSize!=0)?0:functor_value_traits::value_size( f ))); @@ -178,7 +205,11 @@ public: template int team_size_recommended( const FunctorType& f, const ParallelForTag& ) const { typedef Impl::ParallelFor< FunctorType , TeamPolicy > closure_type; - int block_size = Kokkos::Impl::cuda_get_opt_block_size< closure_type, typename traits::launch_bounds >( f ,(size_t) vector_length(), + cudaFuncAttributes attr = CudaParallelLaunch< closure_type, typename traits::launch_bounds >:: + get_cuda_func_attributes(); + const int block_size = Kokkos::Impl::cuda_get_opt_block_size< FunctorType, typename traits::launch_bounds>( + space().impl_internal_space_instance(), + attr, f , (size_t) vector_length(), (size_t) team_scratch_size(0) + 2*sizeof(double), (size_t) thread_scratch_size(0) + sizeof(double)); return block_size/vector_length(); } @@ -190,10 +221,18 @@ public: typedef Impl::ParallelReduce< FunctorType , TeamPolicy, reducer_type > closure_type; typedef Impl::FunctorValueTraits< FunctorType , typename traits::work_tag > functor_value_traits; - int block_size = Kokkos::Impl::cuda_get_opt_block_size< closure_type, typename traits::launch_bounds >( f ,(size_t) vector_length(), + cudaFuncAttributes attr = CudaParallelLaunch< closure_type, typename traits::launch_bounds >:: + get_cuda_func_attributes(); + const int block_size = Kokkos::Impl::cuda_get_opt_block_size< FunctorType, typename traits::launch_bounds>( + space().impl_internal_space_instance(), + attr, f , (size_t) vector_length(), (size_t) team_scratch_size(0) + 2*sizeof(double), (size_t) thread_scratch_size(0) + sizeof(double) + ((functor_value_traits::StaticValueSize!=0)?0:functor_value_traits::value_size( f ))); - return block_size/vector_length(); + // Currently we require Power-of-2 team size for reductions. + int p2 = 1; + while(p2<=block_size) p2*=2; + p2/=2; + return p2/vector_length(); } @@ -201,6 +240,25 @@ public: int vector_length_max() { return Impl::CudaTraits::WarpSize; } + inline static + int verify_requested_vector_length( int requested_vector_length ) { + int test_vector_length = std::min( requested_vector_length, vector_length_max() ); + + // Allow only power-of-two vector_length + if ( !(is_integral_power_of_two( test_vector_length ) ) ) { + int test_pow2 = 1; + for (int i = 0; i < 5; i++) { + test_pow2 = test_pow2 << 1; + if (test_pow2 > test_vector_length) { + break; + } + } + test_vector_length = test_pow2 >> 1; + } + + return test_vector_length; + } + inline static int scratch_size_max(int level) { return (level==0? @@ -224,9 +282,14 @@ public: return m_thread_scratch_size[level]; } + inline typename traits::execution_space space() const { + return m_space; + } + TeamPolicyInternal() - : m_league_size( 0 ) - , m_team_size( 0 ) + : m_space(typename traits::execution_space()) + , m_league_size( 0 ) + , m_team_size( -1 ) , m_vector_length( 0 ) , m_team_scratch_size {0,0} , m_thread_scratch_size {0,0} @@ -234,22 +297,18 @@ public: {} /** \brief Specify league size, request team size */ - TeamPolicyInternal( execution_space & + TeamPolicyInternal( const execution_space space_ , int league_size_ , int team_size_request , int vector_length_request = 1 ) - : m_league_size( league_size_ ) + : m_space( space_ ) + , m_league_size( league_size_ ) , m_team_size( team_size_request ) - , m_vector_length( vector_length_request ) + , m_vector_length( verify_requested_vector_length(vector_length_request) ) , m_team_scratch_size {0,0} , m_thread_scratch_size {0,0} , m_chunk_size ( 32 ) { - // Allow only power-of-two vector_length - if ( ! Kokkos::Impl::is_integral_power_of_two( vector_length_request ) ) { - Impl::throw_runtime_exception( "Requested non-power-of-two vector length for TeamPolicy."); - } - // Make sure league size is permissable if(league_size_ >= int(Impl::cuda_internal_maximum_grid_count())) Impl::throw_runtime_exception( "Requested too large league_size for TeamPolicy on Cuda execution space."); @@ -261,22 +320,18 @@ public: } /** \brief Specify league size, request team size */ - TeamPolicyInternal( execution_space & + TeamPolicyInternal( const execution_space space_ , int league_size_ , const Kokkos::AUTO_t & /* team_size_request */ , int vector_length_request = 1 ) - : m_league_size( league_size_ ) + : m_space( space_ ) + , m_league_size( league_size_ ) , m_team_size( -1 ) - , m_vector_length( vector_length_request ) + , m_vector_length( verify_requested_vector_length(vector_length_request) ) , m_team_scratch_size {0,0} , m_thread_scratch_size {0,0} , m_chunk_size ( 32 ) { - // Allow only power-of-two vector_length - if ( ! Kokkos::Impl::is_integral_power_of_two( vector_length_request ) ) { - Impl::throw_runtime_exception( "Requested non-power-of-two vector length for TeamPolicy."); - } - // Make sure league size is permissable if(league_size_ >= int(Impl::cuda_internal_maximum_grid_count())) Impl::throw_runtime_exception( "Requested too large league_size for TeamPolicy on Cuda execution space."); @@ -285,18 +340,14 @@ public: TeamPolicyInternal( int league_size_ , int team_size_request , int vector_length_request = 1 ) - : m_league_size( league_size_ ) + : m_space( typename traits::execution_space() ) + , m_league_size( league_size_ ) , m_team_size( team_size_request ) - , m_vector_length ( vector_length_request ) + , m_vector_length ( verify_requested_vector_length(vector_length_request) ) , m_team_scratch_size {0,0} , m_thread_scratch_size {0,0} , m_chunk_size ( 32 ) { - // Allow only power-of-two vector_length - if ( ! Kokkos::Impl::is_integral_power_of_two( vector_length_request ) ) { - Impl::throw_runtime_exception( "Requested non-power-of-two vector length for TeamPolicy."); - } - // Make sure league size is permissable if(league_size_ >= int(Impl::cuda_internal_maximum_grid_count())) Impl::throw_runtime_exception( "Requested too large league_size for TeamPolicy on Cuda execution space."); @@ -310,18 +361,14 @@ public: TeamPolicyInternal( int league_size_ , const Kokkos::AUTO_t & /* team_size_request */ , int vector_length_request = 1 ) - : m_league_size( league_size_ ) + : m_space( typename traits::execution_space() ) + , m_league_size( league_size_ ) , m_team_size( -1 ) - , m_vector_length ( vector_length_request ) + , m_vector_length ( verify_requested_vector_length(vector_length_request) ) , m_team_scratch_size {0,0} , m_thread_scratch_size {0,0} , m_chunk_size ( 32 ) { - // Allow only power-of-two vector_length - if ( ! Kokkos::Impl::is_integral_power_of_two( vector_length_request ) ) { - Impl::throw_runtime_exception( "Requested non-power-of-two vector length for TeamPolicy."); - } - // Make sure league size is permissable if(league_size_ >= int(Impl::cuda_internal_maximum_grid_count())) Impl::throw_runtime_exception( "Requested too large league_size for TeamPolicy on Cuda execution space."); @@ -431,9 +478,10 @@ class ParallelFor< FunctorType , Kokkos::Cuda > { +public: + typedef Kokkos::RangePolicy< Traits ... > Policy; private: - typedef Kokkos::RangePolicy< Traits ... > Policy; typedef typename Policy::member_type Member ; typedef typename Policy::work_tag WorkTag ; typedef typename Policy::launch_bounds LaunchBounds ; @@ -479,11 +527,17 @@ public: void execute() const { const typename Policy::index_type nwork = m_policy.end() - m_policy.begin(); - const int block_size = Kokkos::Impl::cuda_get_opt_block_size< ParallelFor, LaunchBounds>( m_functor , 1, 0 , 0 ); - const dim3 block( 1 , block_size , 1); - const dim3 grid( std::min( typename Policy::index_type(( nwork + block.y - 1 ) / block.y) , typename Policy::index_type(cuda_internal_maximum_grid_count()) ) , 1 , 1); - CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 ); + cudaFuncAttributes attr = CudaParallelLaunch< ParallelFor, LaunchBounds >:: + get_cuda_func_attributes(); + const int block_size = Kokkos::Impl::cuda_get_opt_block_size< FunctorType, LaunchBounds>( + m_policy.space().impl_internal_space_instance(), + attr, m_functor , 1, 0 , 0 ); + const dim3 block( 1 , block_size , 1); + const dim3 grid( std::min( typename Policy::index_type(( nwork + block.y - 1 ) / block.y) , + typename Policy::index_type(cuda_internal_maximum_grid_count()) ) , 1 , 1); + + CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 , m_policy.space().impl_internal_space_instance() , false ); } ParallelFor( const FunctorType & arg_functor , @@ -491,6 +545,7 @@ public: : m_functor( arg_functor ) , m_policy( arg_policy ) { } + }; @@ -501,8 +556,9 @@ class ParallelFor< FunctorType , Kokkos::Cuda > { -private: +public: typedef Kokkos::MDRangePolicy< Traits ... > Policy ; +private: using RP = Policy; typedef typename Policy::array_index_type array_index_type; typedef typename Policy::index_type index_type; @@ -526,7 +582,7 @@ public: void execute() const { if(m_rp.m_num_tiles==0) return; - const array_index_type maxblocks = static_cast(Kokkos::Impl::CudaTraits::UpperBoundGridCount); + const array_index_type maxblocks = static_cast(m_rp.space().impl_internal_space_instance()->m_maxBlock); if ( RP::rank == 2 ) { const dim3 block( m_rp.m_tile[0] , m_rp.m_tile[1] , 1); @@ -535,7 +591,7 @@ public: , std::min( ( m_rp.m_upper[1] - m_rp.m_lower[1] + block.y - 1 ) / block.y , maxblocks ) , 1 ); - CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 ); + CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 , m_rp.space().impl_internal_space_instance() , false ); } else if ( RP::rank == 3 ) { @@ -545,7 +601,7 @@ public: , std::min( ( m_rp.m_upper[1] - m_rp.m_lower[1] + block.y - 1 ) / block.y , maxblocks ) , std::min( ( m_rp.m_upper[2] - m_rp.m_lower[2] + block.z - 1 ) / block.z , maxblocks ) ); - CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 ); + CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 , m_rp.space().impl_internal_space_instance() , false ); } else if ( RP::rank == 4 ) { @@ -557,7 +613,7 @@ public: , std::min( ( m_rp.m_upper[2] - m_rp.m_lower[2] + block.y - 1 ) / block.y , maxblocks ) , std::min( ( m_rp.m_upper[3] - m_rp.m_lower[3] + block.z - 1 ) / block.z , maxblocks ) ); - CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 ); + CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 , m_rp.space().impl_internal_space_instance() , false ); } else if ( RP::rank == 5 ) { @@ -570,7 +626,7 @@ public: , static_cast(maxblocks) ) , std::min( ( m_rp.m_upper[4] - m_rp.m_lower[4] + block.z - 1 ) / block.z , maxblocks ) ); - CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 ); + CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 , m_rp.space().impl_internal_space_instance() , false ); } else if ( RP::rank == 6 ) { @@ -584,7 +640,7 @@ public: , std::min( static_cast( m_rp.m_tile_end[4] * m_rp.m_tile_end[5] ) , static_cast(maxblocks) ) ); - CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 ); + CudaParallelLaunch< ParallelFor, LaunchBounds >( *this , grid , block , 0 , m_rp.space().impl_internal_space_instance() , false ); } else { @@ -609,9 +665,10 @@ class ParallelFor< FunctorType , Kokkos::Cuda > { +public: + typedef TeamPolicyInternal< Kokkos::Cuda , Properties ... > Policy ; private: - typedef TeamPolicyInternal< Kokkos::Cuda , Properties ... > Policy ; typedef typename Policy::member_type Member ; typedef typename Policy::work_tag WorkTag ; typedef typename Policy::launch_bounds LaunchBounds ; @@ -631,13 +688,14 @@ private: // const FunctorType m_functor ; + const Policy m_policy ; const size_type m_league_size ; - const size_type m_team_size ; + int m_team_size ; const size_type m_vector_size ; - const int m_shmem_begin ; - const int m_shmem_size ; + int m_shmem_begin ; + int m_shmem_size ; void* m_scratch_ptr[2] ; - const int m_scratch_size[2] ; + int m_scratch_size[2] ; template< class TagType > __device__ inline @@ -705,7 +763,7 @@ public: const dim3 grid( int(m_league_size) , 1 , 1 ); const dim3 block( int(m_vector_size) , int(m_team_size) , 1 ); - CudaParallelLaunch< ParallelFor, LaunchBounds >( *this, grid, block, shmem_size_total ); // copy to device and execute + CudaParallelLaunch< ParallelFor, LaunchBounds >( *this, grid, block, shmem_size_total, m_policy.space().impl_internal_space_instance() , true ); // copy to device and execute } @@ -713,26 +771,37 @@ public: , const Policy & arg_policy ) : m_functor( arg_functor ) + , m_policy( arg_policy ) , m_league_size( arg_policy.league_size() ) - , m_team_size( 0 <= arg_policy.team_size() ? arg_policy.team_size() : - Kokkos::Impl::cuda_get_opt_block_size< ParallelFor, LaunchBounds >( arg_functor , arg_policy.vector_length(), arg_policy.team_scratch_size(0),arg_policy.thread_scratch_size(0) ) / arg_policy.vector_length() ) + , m_team_size( arg_policy.team_size() ) , m_vector_size( arg_policy.vector_length() ) - , m_shmem_begin( sizeof(double) * ( m_team_size + 2 ) ) - , m_shmem_size( arg_policy.scratch_size(0,m_team_size) + FunctorTeamShmemSize< FunctorType >::value( m_functor , m_team_size ) ) - , m_scratch_ptr{NULL,NULL} - , m_scratch_size{arg_policy.scratch_size(0,m_team_size),arg_policy.scratch_size(1,m_team_size)} { + cudaFuncAttributes attr = CudaParallelLaunch< ParallelFor, LaunchBounds >:: + get_cuda_func_attributes(); + m_team_size = m_team_size>=0?m_team_size:Kokkos::Impl::cuda_get_opt_block_size< FunctorType, LaunchBounds>( + m_policy.space().impl_internal_space_instance(), + attr, m_functor , m_vector_size, + m_policy.team_scratch_size(0), m_policy.thread_scratch_size(0) )/m_vector_size; + + m_shmem_begin = ( sizeof(double) * ( m_team_size + 2 ) ); + m_shmem_size = ( m_policy.scratch_size(0,m_team_size) + FunctorTeamShmemSize< FunctorType >::value( m_functor , m_team_size ) ); + m_scratch_size[0] = m_policy.scratch_size(0,m_team_size); + m_scratch_size[1] = m_policy.scratch_size(1,m_team_size); + // Functor's reduce memory, team scan memory, and team shared memory depend upon team size. - m_scratch_ptr[1] = cuda_resize_scratch_space(m_scratch_size[1]*(Cuda::concurrency()/(m_team_size*m_vector_size))); + m_scratch_ptr[0] = NULL; + m_scratch_ptr[1] = m_team_size<=0?NULL:cuda_resize_scratch_space(static_cast(m_scratch_size[1])*static_cast(Cuda::concurrency()/(m_team_size*m_vector_size))); const int shmem_size_total = m_shmem_begin + m_shmem_size ; - if ( CudaTraits::SharedMemoryCapacity < shmem_size_total ) { + if ( m_policy.space().impl_internal_space_instance()->m_maxShmemPerBlock < shmem_size_total ) { + printf("%i %i\n",m_policy.space().impl_internal_space_instance()->m_maxShmemPerBlock,shmem_size_total); Kokkos::Impl::throw_runtime_exception(std::string("Kokkos::Impl::ParallelFor< Cuda > insufficient shared memory")); } if ( int(m_team_size) > - int(Kokkos::Impl::cuda_get_max_block_size< ParallelFor, LaunchBounds > - ( arg_functor , arg_policy.vector_length(), arg_policy.team_scratch_size(0),arg_policy.thread_scratch_size(0) ) / arg_policy.vector_length())) { + int(Kokkos::Impl::cuda_get_max_block_size< FunctorType, LaunchBounds > + ( m_policy.space().impl_internal_space_instance(), + attr, arg_functor , arg_policy.vector_length(), arg_policy.team_scratch_size(0),arg_policy.thread_scratch_size(0) ) / arg_policy.vector_length())) { Kokkos::Impl::throw_runtime_exception(std::string("Kokkos::Impl::ParallelFor< Cuda > requested too large team size.")); } } @@ -754,9 +823,10 @@ class ParallelReduce< FunctorType , Kokkos::Cuda > { +public: + typedef Kokkos::RangePolicy< Traits ... > Policy ; private: - typedef Kokkos::RangePolicy< Traits ... > Policy ; typedef typename Policy::WorkRange WorkRange ; typedef typename Policy::work_tag WorkTag ; @@ -897,11 +967,16 @@ public: }*/ // Determine block size constrained by shared memory: - static inline + inline unsigned local_block_size( const FunctorType & f ) { unsigned n = CudaTraits::WarpSize * 8 ; - while ( n && CudaTraits::SharedMemoryCapacity < cuda_single_inter_block_reduce_scan_shmem( f , n ) ) { n >>= 1 ; } + int shmem_size = cuda_single_inter_block_reduce_scan_shmem( f , n ); + while ( (n && (m_policy.space().impl_internal_space_instance()->m_maxShmemPerBlock < shmem_size)) || + (n > static_cast(Kokkos::Impl::cuda_get_max_block_size< ParallelReduce, LaunchBounds>( f , 1, shmem_size , 0 )))) { + n >>= 1 ; + shmem_size = cuda_single_inter_block_reduce_scan_shmem( f , n ); + } return n ; } @@ -912,9 +987,9 @@ public: if ( nwork ) { const int block_size = local_block_size( m_functor ); - m_scratch_space = cuda_internal_scratch_space( ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) * block_size /* block_size == max block_count */ ); - m_scratch_flags = cuda_internal_scratch_flags( sizeof(size_type) ); - m_unified_space = cuda_internal_scratch_unified( ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) ); + m_scratch_space = cuda_internal_scratch_space( m_policy.space(), ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) * block_size /* block_size == max block_count */ ); + m_scratch_flags = cuda_internal_scratch_flags( m_policy.space(), sizeof(size_type) ); + m_unified_space = cuda_internal_scratch_unified( m_policy.space(), ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) ); // REQUIRED ( 1 , N , 1 ) const dim3 block( 1 , block_size , 1 ); @@ -923,10 +998,10 @@ public: const int shmem = UseShflReduction?0:cuda_single_inter_block_reduce_scan_shmem( m_functor , block.y ); - CudaParallelLaunch< ParallelReduce, LaunchBounds >( *this, grid, block, shmem ); // copy to device and execute + CudaParallelLaunch< ParallelReduce, LaunchBounds >( *this, grid, block, shmem , m_policy.space().impl_internal_space_instance() , false ); // copy to device and execute if(!m_result_ptr_device_accessible) { - Cuda::fence(); + Cuda().fence(); if ( m_result_ptr ) { if ( m_unified_space ) { @@ -987,9 +1062,10 @@ class ParallelReduce< FunctorType , Kokkos::Cuda > { +public: + typedef Kokkos::MDRangePolicy< Traits ... > Policy ; private: - typedef Kokkos::MDRangePolicy< Traits ... > Policy ; typedef typename Policy::array_index_type array_index_type; typedef typename Policy::index_type index_type; @@ -1121,11 +1197,16 @@ public: } */ // Determine block size constrained by shared memory: - static inline + inline unsigned local_block_size( const FunctorType & f ) { unsigned n = CudaTraits::WarpSize * 8 ; - while ( n && CudaTraits::SharedMemoryCapacity < cuda_single_inter_block_reduce_scan_shmem( f , n ) ) { n >>= 1 ; } + int shmem_size = cuda_single_inter_block_reduce_scan_shmem( f , n ); + while ( (n && (m_policy.space().impl_internal_space_instance()->m_maxShmemPerBlock < shmem_size)) || + (n > static_cast(Kokkos::Impl::cuda_get_max_block_size< ParallelReduce, LaunchBounds>( f , 1, shmem_size , 0 )))) { + n >>= 1 ; + shmem_size = cuda_single_inter_block_reduce_scan_shmem( f , n ); + } return n ; } @@ -1144,9 +1225,9 @@ public: block_size = (block_size > suggested_blocksize) ? block_size : suggested_blocksize ; //Note: block_size must be less than or equal to 512 - m_scratch_space = cuda_internal_scratch_space( ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) * block_size /* block_size == max block_count */ ); - m_scratch_flags = cuda_internal_scratch_flags( sizeof(size_type) ); - m_unified_space = cuda_internal_scratch_unified( ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) ); + m_scratch_space = cuda_internal_scratch_space( m_policy.space(), ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) * block_size /* block_size == max block_count */ ); + m_scratch_flags = cuda_internal_scratch_flags( m_policy.space(), sizeof(size_type) ); + m_unified_space = cuda_internal_scratch_unified( m_policy.space(), ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) ); // REQUIRED ( 1 , N , 1 ) const dim3 block( 1 , block_size , 1 ); @@ -1155,10 +1236,10 @@ public: const int shmem = UseShflReduction?0:cuda_single_inter_block_reduce_scan_shmem( m_functor , block.y ); - CudaParallelLaunch< ParallelReduce, LaunchBounds >( *this, grid, block, shmem ); // copy to device and execute + CudaParallelLaunch< ParallelReduce, LaunchBounds >( *this, grid, block, shmem , m_policy.space().impl_internal_space_instance() , false ); // copy to device and execute if(!m_result_ptr_device_accessible) { - Cuda::fence(); + Cuda().fence(); if ( m_result_ptr ) { if ( m_unified_space ) { @@ -1213,8 +1294,6 @@ public: //---------------------------------------------------------------------------- -#if 1 - template< class FunctorType , class ReducerType, class ... Properties > class ParallelReduce< FunctorType , Kokkos::TeamPolicy< Properties ... > @@ -1222,9 +1301,10 @@ class ParallelReduce< FunctorType , Kokkos::Cuda > { +public: + typedef TeamPolicyInternal< Kokkos::Cuda, Properties ... > Policy ; private: - typedef TeamPolicyInternal< Kokkos::Cuda, Properties ... > Policy ; typedef typename Policy::member_type Member ; typedef typename Policy::work_tag WorkTag ; typedef typename Policy::launch_bounds LaunchBounds ; @@ -1261,6 +1341,7 @@ private: // const FunctorType m_functor ; + const Policy m_policy ; const ReducerType m_reducer ; const pointer_type m_result_ptr ; const bool m_result_ptr_device_accessible ; @@ -1273,7 +1354,7 @@ private: void* m_scratch_ptr[2] ; int m_scratch_size[2] ; const size_type m_league_size ; - const size_type m_team_size ; + int m_team_size ; const size_type m_vector_size ; template< class TagType > @@ -1412,20 +1493,20 @@ public: const int nwork = m_league_size * m_team_size ; if ( nwork ) { const int block_count = UseShflReduction? std::min( m_league_size , size_type(1024*32) ) - :std::min( m_league_size , m_team_size ); + :std::min( int(m_league_size) , m_team_size ); - m_scratch_space = cuda_internal_scratch_space( ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) * block_count ); - m_scratch_flags = cuda_internal_scratch_flags( sizeof(size_type) ); - m_unified_space = cuda_internal_scratch_unified( ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) ); + m_scratch_space = cuda_internal_scratch_space(m_policy.space(), ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) * block_count ); + m_scratch_flags = cuda_internal_scratch_flags(m_policy.space(), sizeof(size_type) ); + m_unified_space = cuda_internal_scratch_unified( m_policy.space(),ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ) ); const dim3 block( m_vector_size , m_team_size , 1 ); const dim3 grid( block_count , 1 , 1 ); const int shmem_size_total = m_team_begin + m_shmem_begin + m_shmem_size ; - CudaParallelLaunch< ParallelReduce, LaunchBounds >( *this, grid, block, shmem_size_total ); // copy to device and execute + CudaParallelLaunch< ParallelReduce, LaunchBounds >( *this, grid, block, shmem_size_total , m_policy.space().impl_internal_space_instance() , true ); // copy to device and execute if(!m_result_ptr_device_accessible) { - Cuda::fence(); + Cuda().fence(); if ( m_result_ptr ) { if ( m_unified_space ) { @@ -1454,6 +1535,7 @@ public: Kokkos::is_view< ViewType >::value ,void*>::type = NULL) : m_functor( arg_functor ) + , m_policy ( arg_policy ) , m_reducer( InvalidType() ) , m_result_ptr( arg_result.data() ) , m_result_ptr_device_accessible(MemorySpaceAccess< Kokkos::CudaSpace , typename ViewType::memory_space>::accessible ) @@ -1464,35 +1546,30 @@ public: , m_shmem_begin( 0 ) , m_shmem_size( 0 ) , m_scratch_ptr{NULL,NULL} - , m_scratch_size{ - arg_policy.scratch_size(0,( 0 <= arg_policy.team_size() ? arg_policy.team_size() : - Kokkos::Impl::cuda_get_opt_block_size< ParallelReduce, LaunchBounds >( arg_functor , arg_policy.vector_length(), - arg_policy.team_scratch_size(0),arg_policy.thread_scratch_size(0) ) / - arg_policy.vector_length() ) - ), arg_policy.scratch_size(1,( 0 <= arg_policy.team_size() ? arg_policy.team_size() : - Kokkos::Impl::cuda_get_opt_block_size< ParallelReduce, LaunchBounds >( arg_functor , arg_policy.vector_length(), - arg_policy.team_scratch_size(0),arg_policy.thread_scratch_size(0) ) / - arg_policy.vector_length() ) - )} , m_league_size( arg_policy.league_size() ) - , m_team_size( 0 <= arg_policy.team_size() ? arg_policy.team_size() : - Kokkos::Impl::cuda_get_opt_block_size< ParallelReduce, LaunchBounds >( arg_functor , arg_policy.vector_length(), - arg_policy.team_scratch_size(0),arg_policy.thread_scratch_size(0) ) / - arg_policy.vector_length() ) + , m_team_size( arg_policy.team_size() ) , m_vector_size( arg_policy.vector_length() ) { + cudaFuncAttributes attr = CudaParallelLaunch< ParallelReduce, LaunchBounds >:: + get_cuda_func_attributes(); + m_team_size = m_team_size>=0?m_team_size: + Kokkos::Impl::cuda_get_opt_block_size< FunctorType, LaunchBounds>( + m_policy.space().impl_internal_space_instance(), + attr, m_functor , m_vector_size, + m_policy.team_scratch_size(0), m_policy.thread_scratch_size(0) )/m_vector_size; + // Return Init value if the number of worksets is zero - if( arg_policy.league_size() == 0) { + if( m_league_size*m_team_size == 0) { ValueInit::init( ReducerConditional::select(m_functor , m_reducer) , arg_result.data() ); return ; } m_team_begin = UseShflReduction?0:cuda_single_inter_block_reduce_scan_shmem( arg_functor , m_team_size ); m_shmem_begin = sizeof(double) * ( m_team_size + 2 ); - m_shmem_size = arg_policy.scratch_size(0,m_team_size) + FunctorTeamShmemSize< FunctorType >::value( arg_functor , m_team_size ); - m_scratch_ptr[1] = cuda_resize_scratch_space(static_cast(m_scratch_size[1])*(static_cast(Cuda::concurrency()/(m_team_size*m_vector_size)))); + m_shmem_size = m_policy.scratch_size(0,m_team_size) + FunctorTeamShmemSize< FunctorType >::value( arg_functor , m_team_size ); m_scratch_size[0] = m_shmem_size; - m_scratch_size[1] = arg_policy.scratch_size(1,m_team_size); + m_scratch_size[1] = m_policy.scratch_size(1,m_team_size); + m_scratch_ptr[1] = m_team_size<=0?NULL:cuda_resize_scratch_space(static_cast(m_scratch_size[1])*(static_cast(Cuda::concurrency()/(m_team_size*m_vector_size)))); // The global parallel_reduce does not support vector_length other than 1 at the moment if( (arg_policy.vector_length() > 1) && !UseShflReduction ) @@ -1509,7 +1586,7 @@ public: Kokkos::Impl::throw_runtime_exception(std::string("Kokkos::Impl::ParallelReduce< Cuda > bad team size")); } - if ( CudaTraits::SharedMemoryCapacity < shmem_size_total ) { + if ( m_policy.space().impl_internal_space_instance()->m_maxShmemPerBlock < shmem_size_total ) { Kokkos::Impl::throw_runtime_exception(std::string("Kokkos::Impl::ParallelReduce< Cuda > requested too much L0 scratch memory")); } @@ -1523,6 +1600,7 @@ public: , const Policy & arg_policy , const ReducerType & reducer) : m_functor( arg_functor ) + , m_policy( arg_policy ) , m_reducer( reducer ) , m_result_ptr( reducer.view().data() ) , m_result_ptr_device_accessible(MemorySpaceAccess< Kokkos::CudaSpace , typename ReducerType::result_view_type::memory_space>::accessible ) @@ -1534,12 +1612,17 @@ public: , m_shmem_size( 0 ) , m_scratch_ptr{NULL,NULL} , m_league_size( arg_policy.league_size() ) - , m_team_size( 0 <= arg_policy.team_size() ? arg_policy.team_size() : - Kokkos::Impl::cuda_get_opt_block_size< ParallelReduce, LaunchBounds >( arg_functor , arg_policy.vector_length(), - arg_policy.team_scratch_size(0),arg_policy.thread_scratch_size(0) ) / - arg_policy.vector_length() ) + , m_team_size( arg_policy.team_size() ) , m_vector_size( arg_policy.vector_length() ) { + cudaFuncAttributes attr = CudaParallelLaunch< ParallelReduce, LaunchBounds >:: + get_cuda_func_attributes(); + m_team_size = m_team_size>=0?m_team_size: + Kokkos::Impl::cuda_get_opt_block_size< FunctorType, LaunchBounds>( + m_policy.space().impl_internal_space_instance(), + attr, m_functor , m_vector_size, + m_policy.team_scratch_size(0), m_policy.thread_scratch_size(0) )/m_vector_size; + // Return Init value if the number of worksets is zero if( arg_policy.league_size() == 0) { ValueInit::init( ReducerConditional::select(m_functor , m_reducer) , m_result_ptr ); @@ -1548,10 +1631,10 @@ public: m_team_begin = UseShflReduction?0:cuda_single_inter_block_reduce_scan_shmem( arg_functor , m_team_size ); m_shmem_begin = sizeof(double) * ( m_team_size + 2 ); - m_shmem_size = arg_policy.scratch_size(0,m_team_size) + FunctorTeamShmemSize< FunctorType >::value( arg_functor , m_team_size ); - m_scratch_ptr[1] = cuda_resize_scratch_space(m_scratch_size[1]*(Cuda::concurrency()/(m_team_size*m_vector_size))); + m_shmem_size = m_policy.scratch_size(0,m_team_size) + FunctorTeamShmemSize< FunctorType >::value( arg_functor , m_team_size ); m_scratch_size[0] = m_shmem_size; - m_scratch_size[1] = arg_policy.scratch_size(1,m_team_size); + m_scratch_size[1] = m_policy.scratch_size(1,m_team_size); + m_scratch_ptr[1] = m_team_size<=0?NULL:cuda_resize_scratch_space(static_cast(m_scratch_size[1])*static_cast(Cuda::concurrency()/(m_team_size*m_vector_size))); // The global parallel_reduce does not support vector_length other than 1 at the moment if( (arg_policy.vector_length() > 1) && !UseShflReduction ) @@ -1565,7 +1648,7 @@ public: const int shmem_size_total = m_team_begin + m_shmem_begin + m_shmem_size ; if ( (! Kokkos::Impl::is_integral_power_of_two( m_team_size ) && !UseShflReduction ) || - CudaTraits::SharedMemoryCapacity < shmem_size_total ) { + m_policy.space().impl_internal_space_instance()->m_maxShmemPerBlock < shmem_size_total ) { Kokkos::Impl::throw_runtime_exception(std::string("Kokkos::Impl::ParallelReduce< Cuda > bad team size")); } if ( int(m_team_size) > arg_policy.team_size_max(m_functor,ParallelReduceTag()) ) { @@ -1575,365 +1658,6 @@ public: } }; -//---------------------------------------------------------------------------- -#else -//---------------------------------------------------------------------------- - -template< class FunctorType , class ReducerType, class ... Properties > -class ParallelReduce< FunctorType - , Kokkos::TeamPolicy< Properties ... > - , ReducerType - , Kokkos::Cuda - > -{ -private: - - enum : int { align_scratch_value = 0x0100 /* 256 */ }; - enum : int { align_scratch_mask = align_scratch_value - 1 }; - - KOKKOS_INLINE_FUNCTION static constexpr - int align_scratch( const int n ) - { - return ( n & align_scratch_mask ) - ? n + align_scratch_value - ( n & align_scratch_mask ) : n ; - } - - //---------------------------------------- - // Reducer does not wrap a functor - template< class R = ReducerType , class F = void > - struct reducer_type : public R { - - template< class S > - using rebind = reducer_type< typename R::rebind , void > ; - - KOKKOS_INLINE_FUNCTION - reducer_type( FunctorType const * - , ReducerType const * arg_reducer - , typename R::value_type * arg_value ) - : R( *arg_reducer , arg_value ) {} - }; - - // Reducer does wrap a functor - template< class R > - struct reducer_type< R , FunctorType > : public R { - - template< class S > - using rebind = reducer_type< typename R::rebind , FunctorType > ; - - KOKKOS_INLINE_FUNCTION - reducer_type( FunctorType const * arg_functor - , ReducerType const * - , typename R::value_type * arg_value ) - : R( arg_functor , arg_value ) {} - }; - - //---------------------------------------- - - typedef TeamPolicyInternal< Kokkos::Cuda, Properties ... > Policy ; - typedef CudaTeamMember Member ; - typedef typename Policy::work_tag WorkTag ; - typedef typename reducer_type<>::pointer_type pointer_type ; - typedef typename reducer_type<>::reference_type reference_type ; - typedef typename reducer_type<>::value_type value_type ; - typedef typename Policy::launch_bounds LaunchBounds ; - - typedef Kokkos::Impl::FunctorAnalysis - < Kokkos::Impl::FunctorPatternInterface::REDUCE - , Policy - , FunctorType - > Analysis ; - -public: - - typedef FunctorType functor_type ; - typedef Cuda::size_type size_type ; - -private: - - const FunctorType m_functor ; - const reducer_type<> m_reducer ; - size_type * m_scratch_space ; - size_type * m_unified_space ; - size_type m_team_begin ; - size_type m_shmem_begin ; - size_type m_shmem_size ; - void* m_scratch_ptr[2] ; - int m_scratch_size[2] ; - const size_type m_league_size ; - const size_type m_team_size ; - const size_type m_vector_size ; - - template< class TagType > - __device__ inline - typename std::enable_if< std::is_same< TagType , void >::value >::type - exec_team( const Member & member , reference_type update ) const - { m_functor( member , update ); } - - template< class TagType > - __device__ inline - typename std::enable_if< ! std::is_same< TagType , void >::value >::type - exec_team( const Member & member , reference_type update ) const - { m_functor( TagType() , member , update ); } - - -public: - - __device__ inline - void operator() () const - { - void * const shmem = kokkos_impl_cuda_shared_memory(); - - const bool reduce_to_host = - std::is_same< typename reducer_type<>::memory_space - , Kokkos::HostSpace >::value && - m_reducer.data(); - - value_type value ; - - typename reducer_type<>::rebind< CudaSpace > - reduce( & m_functor , & m_reducer , & value ); - - reduce.init( reduce.data() ); - - // Iterate this block through the league - - for ( int league_rank = blockIdx.x - ; league_rank < m_league_size - ; league_rank += gridDim.x ) { - - // Initialization of team member data: - - const Member member - ( shmem - , m_shmem_team_begin - , m_shmem_team_size - , reinterpret_cast(m_scratch_space) + m_global_team_begin - , m_global_team_size - , league_rank - , m_league_size ); - - ParallelReduce::template - exec_team< WorkTag >( member , reduce.reference() ); - } - - if ( Member::global_reduce( reduce - , m_scratch_space - , reinterpret_cast(m_scratch_space) - + aligned_flag_size - , shmem - , m_shmem_size ) ) { - - // Single thread with data in value - - reduce.final( reduce.data() ); - - if ( reduce_to_host ) { - reducer.copy( m_unified_space , reduce.data() ); - } - } - } - - - inline - void execute() - { - const bool reduce_to_host = - std::is_same< typename reducer_type<>::memory_space - , Kokkos::HostSpace >::value && - m_reducer.data(); - - const bool reduce_to_gpu = - std::is_same< typename reducer_type<>::memory_space - , Kokkos::CudaSpace >::value && - m_reducer.data(); - - if ( m_league_size && m_team_size ) { - - const int value_size = Analysis::value_size( m_functor ); - - m_scratch_space = cuda_internal_scratch_space( m_scratch_size ); - m_unified_space = cuda_internal_scratch_unified( value_size ); - - const dim3 block( m_vector_size , m_team_size , m_team_per_block ); - const dim3 grid( m_league_size , 1 , 1 ); - const int shmem = m_shmem_team_begin + m_shmem_team_size ; - - // copy to device and execute - CudaParallelLaunch( *this, grid, block, shmem ); - - Cuda::fence(); - - if ( reduce_to_host ) { - m_reducer.copy( m_reducer.data() , pointer_type(m_unified_space) ); - } - } - else if ( reduce_to_host ) { - m_reducer.init( m_reducer.data() ); - } - else if ( reduce_to_gpu ) { - value_type tmp ; - m_reduce.init( & tmp ); - cudaMemcpy( m_reduce.data() , & tmp , cudaMemcpyHostToDevice ); - } - } - - - /**\brief Set up parameters and allocations for kernel launch. - * - * block = { vector_size , team_size , team_per_block } - * grid = { number_of_teams , 1 , 1 } - * - * shmem = shared memory for: - * [ team_reduce_buffer - * , team_scratch_buffer_level_0 ] - * reused by: - * [ global_reduce_buffer ] - * - * global_scratch for: - * [ global_reduce_flag_buffer - * , global_reduce_value_buffer - * , team_scratch_buffer_level_1 * max_concurrent_team ] - */ - - ParallelReduce( FunctorType && arg_functor - , Policy && arg_policy - , ReducerType const & arg_reducer - ) - : m_functor( arg_functor ) - // the input reducer may wrap the input functor so must - // generate a reducer bound to the copied functor. - , m_reducer( & m_functor , & arg_reducer , arg_reducer.data() ) - , m_scratch_space( 0 ) - , m_unified_space( 0 ) - , m_team_begin( 0 ) - , m_shmem_begin( 0 ) - , m_shmem_size( 0 ) - , m_scratch_ptr{NULL,NULL} - , m_league_size( arg_policy.league_size() ) - , m_team_per_block( 0 ) - , m_team_size( arg_policy.team_size() ) - , m_vector_size( arg_policy.vector_length() ) - { - if ( 0 == m_league_size ) return ; - - const int value_size = Analysis::value_size( m_functor ); - - //---------------------------------------- - // Vector length must be <= WarpSize and power of two - - const bool ok_vector = m_vector_size < CudaTraits::WarpSize && - Kokkos::Impl::is_integral_power_of_two( m_vector_size ); - - //---------------------------------------- - - if ( 0 == m_team_size ) { - // Team size is AUTO, use a whole block per team. - // Calculate block size using the occupance calculator. - // Occupancy calculator assumes whole block. - - m_team_size = - Kokkos::Impl::cuda_get_opt_block_size< ParallelReduce, LaunchBounds > - ( arg_functor - , arg_policy.vector_length() - , arg_policy.team_scratch_size(0) - , arg_policy.thread_scratch_size(0) / arg_policy.vector_length() ); - - m_team_per_block = 1 ; - } - - //---------------------------------------- - // How many CUDA threads per team. - // If more than a warp or multiple teams cannot exactly fill a warp - // then only one team per block. - - const int team_threads = m_team_size * m_vector_size ; - - if ( ( CudaTraits::WarpSize < team_threads ) || - ( CudaTraits::WarpSize % team_threads ) ) { - m_team_per_block = 1 ; - } - - //---------------------------------------- - // How much team scratch shared memory determined from - // either the functor or the policy: - - if ( CudaTraits::WarpSize < team_threads ) { - // Need inter-warp team reduction (collectives) shared memory - // Speculate an upper bound for the value size - - m_shmem_team_begin = - align_scratch( CudaTraits::warp_count(team_threads) * sizeof(double) ); - } - - m_shmem_team_size = arg_policy.scratch_size(0,m_team_size); - - if ( 0 == m_shmem_team_size ) { - m_shmem_team_size = Analysis::team_shmem_size( m_functor , m_team_size ); - } - - m_shmem_team_size = align_scratch( m_shmem_team_size ); - - // Can fit a team in a block: - - const bool ok_shmem_team = - ( m_shmem_team_begin + m_shmem_team_size ) - < CudaTraits::SharedMemoryCapacity ; - - //---------------------------------------- - - if ( 0 == m_team_per_block ) { - // Potentially more than one team per block. - // Determine number of teams per block based upon - // how much team scratch can fit and exactly filling each warp. - - const int team_per_warp = team_threads / CudaTraits::WarpSize ; - - const int max_team_per_block = - Kokkos::Impl::CudaTraits::SharedMemoryCapacity - / shmem_team_scratch_size ; - - for ( m_team_per_block = team_per_warp ; - m_team_per_block + team_per_warp < max_team_per_block ; - m_team_per_block += team_per_warp ); - } - - //---------------------------------------- - // How much global reduce scratch shared memory. - - int shmem_global_reduce_size = 8 * value_size ; - - //---------------------------------------- - // Global scratch memory requirements. - - const int aligned_flag_size = align_scratch( sizeof(int) ); - - const int max_concurrent_block = - cuda_internal_maximum_concurrent_block_count(); - - // Reduce space has claim flag followed by vaue buffer - const int global_reduce_value_size = - max_concurrent_block * - ( aligned_flag_size + align_scratch( value_size ) ); - - // Scratch space has claim flag followed by scratch buffer - const int global_team_scratch_size = - max_concurrent_block * m_team_per_block * - ( aligned_flag_size + - align_scratch( arg_policy.scratch_size(1,m_team_size) / m_vector_size ) - ); - - const int global_size = aligned_flag_size - + global_reduce_value_size - + global_team_scratch_size ; - - m_global_reduce_begin = aligned_flag_size ; - m_global_team_begin = m_global_reduce_begin + global_reduce_value_size ; - m_global_size = m_global_team_begin + global_team_scratch_size ; - } -}; - -#endif - } // namespace Impl } // namespace Kokkos @@ -1949,9 +1673,9 @@ class ParallelScan< FunctorType , Kokkos::Cuda > { -private: - +public: typedef Kokkos::RangePolicy< Traits ... > Policy ; +private: typedef typename Policy::member_type Member ; typedef typename Policy::work_tag WorkTag ; typedef typename Policy::WorkRange WorkRange ; @@ -2105,7 +1829,7 @@ public: } // Determine block size constrained by shared memory: - static inline + inline unsigned local_block_size( const FunctorType & f ) { // blockDim.y must be power of two = 128 (4 warps) or 256 (8 warps) or 512 (16 warps) @@ -2114,7 +1838,7 @@ public: // 4 warps was 10% faster than 8 warps and 20% faster than 16 warps in unit testing unsigned n = CudaTraits::WarpSize * 4 ; - while ( n && CudaTraits::SharedMemoryCapacity < cuda_single_inter_block_reduce_scan_shmem( f , n ) ) { n >>= 1 ; } + while ( n && unsigned(m_policy.space().impl_internal_space_instance()->m_maxShmemPerBlock) < cuda_single_inter_block_reduce_scan_shmem( f , n ) ) { n >>= 1 ; } return n ; } @@ -2140,18 +1864,18 @@ public: // How many block are really needed for this much work: const int grid_x = ( nwork + work_per_block - 1 ) / work_per_block ; - m_scratch_space = cuda_internal_scratch_space( ValueTraits::value_size( m_functor ) * grid_x ); - m_scratch_flags = cuda_internal_scratch_flags( sizeof(size_type) * 1 ); + m_scratch_space = cuda_internal_scratch_space( m_policy.space(), ValueTraits::value_size( m_functor ) * grid_x ); + m_scratch_flags = cuda_internal_scratch_flags( m_policy.space(), sizeof(size_type) * 1 ); const dim3 grid( grid_x , 1 , 1 ); const dim3 block( 1 , block_size , 1 ); // REQUIRED DIMENSIONS ( 1 , N , 1 ) const int shmem = ValueTraits::value_size( m_functor ) * ( block_size + 2 ); m_final = false ; - CudaParallelLaunch< ParallelScan, LaunchBounds >( *this, grid, block, shmem ); // copy to device and execute + CudaParallelLaunch< ParallelScan, LaunchBounds >( *this, grid, block, shmem , m_policy.space().impl_internal_space_instance() , false ); // copy to device and execute m_final = true ; - CudaParallelLaunch< ParallelScan, LaunchBounds >( *this, grid, block, shmem ); // copy to device and execute + CudaParallelLaunch< ParallelScan, LaunchBounds >( *this, grid, block, shmem , m_policy.space().impl_internal_space_instance() , false ); // copy to device and execute } } @@ -2173,9 +1897,10 @@ class ParallelScanWithTotal< FunctorType , Kokkos::Cuda > { -private: - +public: typedef Kokkos::RangePolicy< Traits ... > Policy ; + +private: typedef typename Policy::member_type Member ; typedef typename Policy::work_tag WorkTag ; typedef typename Policy::WorkRange WorkRange ; @@ -2332,7 +2057,7 @@ public: } // Determine block size constrained by shared memory: - static inline + inline unsigned local_block_size( const FunctorType & f ) { // blockDim.y must be power of two = 128 (4 warps) or 256 (8 warps) or 512 (16 warps) @@ -2341,7 +2066,7 @@ public: // 4 warps was 10% faster than 8 warps and 20% faster than 16 warps in unit testing unsigned n = CudaTraits::WarpSize * 4 ; - while ( n && CudaTraits::SharedMemoryCapacity < cuda_single_inter_block_reduce_scan_shmem( f , n ) ) { n >>= 1 ; } + while ( n && unsigned(m_policy.space().impl_internal_space_instance()->m_maxShmemPerBlock) < cuda_single_inter_block_reduce_scan_shmem( f , n ) ) { n >>= 1 ; } return n ; } @@ -2367,18 +2092,18 @@ public: // How many block are really needed for this much work: const int grid_x = ( nwork + work_per_block - 1 ) / work_per_block ; - m_scratch_space = cuda_internal_scratch_space( ValueTraits::value_size( m_functor ) * grid_x ); - m_scratch_flags = cuda_internal_scratch_flags( sizeof(size_type) * 1 ); + m_scratch_space = cuda_internal_scratch_space( m_policy.space(), ValueTraits::value_size( m_functor ) * grid_x ); + m_scratch_flags = cuda_internal_scratch_flags( m_policy.space(), sizeof(size_type) * 1 ); const dim3 grid( grid_x , 1 , 1 ); const dim3 block( 1 , block_size , 1 ); // REQUIRED DIMENSIONS ( 1 , N , 1 ) const int shmem = ValueTraits::value_size( m_functor ) * ( block_size + 2 ); m_final = false ; - CudaParallelLaunch< ParallelScanWithTotal, LaunchBounds >( *this, grid, block, shmem ); // copy to device and execute + CudaParallelLaunch< ParallelScanWithTotal, LaunchBounds >( *this, grid, block, shmem , m_policy.space().impl_internal_space_instance() , false ); // copy to device and execute m_final = true ; - CudaParallelLaunch< ParallelScanWithTotal, LaunchBounds >( *this, grid, block, shmem ); // copy to device and execute + CudaParallelLaunch< ParallelScanWithTotal, LaunchBounds >( *this, grid, block, shmem , m_policy.space().impl_internal_space_instance() , false ); // copy to device and execute const int size = ValueTraits::value_size( m_functor ); DeepCopy( &m_returnvalue, m_scratch_space + (grid_x - 1)*size/sizeof(int), size ); diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp index d09854c3a5..c39dddb198 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_ReduceScan.hpp @@ -376,13 +376,13 @@ template< class ReducerType > __device__ inline typename std::enable_if< Kokkos::is_reducer::value >::type cuda_intra_warp_reduction( const ReducerType& reducer, + typename ReducerType::value_type& result, const uint32_t max_active_thread = blockDim.y) { typedef typename ReducerType::value_type ValueType; unsigned int shift = 1; - ValueType result = reducer.reference(); //Reduce over values from threads with different threadIdx.y while(blockDim.x * shift < 32 ) { const ValueType tmp = shfl_down(result, blockDim.x*shift,32u); @@ -400,6 +400,7 @@ template< class ReducerType > __device__ inline typename std::enable_if< Kokkos::is_reducer::value >::type cuda_inter_warp_reduction( const ReducerType& reducer, + typename ReducerType::value_type value, const int max_active_thread = blockDim.y) { typedef typename ReducerType::value_type ValueType; @@ -410,7 +411,6 @@ cuda_inter_warp_reduction( const ReducerType& reducer, // could lead to race conditions __shared__ double sh_result[(sizeof(ValueType)+7)/8*STEP_WIDTH]; ValueType* result = (ValueType*) & sh_result; - ValueType value = reducer.reference(); const int step = 32 / blockDim.x; int shift = STEP_WIDTH; const int id = threadIdx.y%step==0?threadIdx.y/step:65000; @@ -438,9 +438,18 @@ template< class ReducerType > __device__ inline typename std::enable_if< Kokkos::is_reducer::value >::type cuda_intra_block_reduction( const ReducerType& reducer, + typename ReducerType::value_type value, const int max_active_thread = blockDim.y) { - cuda_intra_warp_reduction(reducer,max_active_thread); - cuda_inter_warp_reduction(reducer,max_active_thread); + cuda_intra_warp_reduction(reducer,value,max_active_thread); + cuda_inter_warp_reduction(reducer,value,max_active_thread); +} + +template< class ReducerType > +__device__ inline +typename std::enable_if< Kokkos::is_reducer::value >::type +cuda_intra_block_reduction( const ReducerType& reducer, + const int max_active_thread = blockDim.y) { + cuda_intra_block_reduction(reducer,reducer.reference(),max_active_thread); } template< class ReducerType> diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.cpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.cpp index ee949583f1..ac36cfd67e 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.cpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.cpp @@ -54,194 +54,8 @@ namespace Kokkos { namespace Impl { -template class TaskQueue< Kokkos::Cuda > ; - -//---------------------------------------------------------------------------- - -__device__ -void TaskQueueSpecialization< Kokkos::Cuda >::driver - ( TaskQueueSpecialization< Kokkos::Cuda >::queue_type * const queue - , int32_t shmem_per_warp ) -{ - using Member = TaskExec< Kokkos::Cuda > ; - using Queue = TaskQueue< Kokkos::Cuda > ; - using task_root_type = TaskBase< void , void , void > ; - - extern __shared__ int32_t shmem_all[]; - - task_root_type * const end = (task_root_type *) task_root_type::EndTag ; - - int32_t * const warp_shmem = - shmem_all + ( threadIdx.z * shmem_per_warp ) / sizeof(int32_t); - - task_root_type * const task_shmem = (task_root_type *) warp_shmem ; - - const int warp_lane = threadIdx.x + threadIdx.y * blockDim.x ; - - Member single_exec( warp_shmem , 1 ); - Member team_exec( warp_shmem , blockDim.y ); - - task_root_type * task_ptr ; - - // Loop until all queues are empty and no tasks in flight - - do { - - // Each team lead attempts to acquire either a thread team task - // or collection of single thread tasks for the team. - - if ( 0 == warp_lane ) { - - task_ptr = 0 < *((volatile int *) & queue->m_ready_count) ? end : 0 ; - - // Loop by priority and then type - for ( int i = 0 ; i < Queue::NumQueue && end == task_ptr ; ++i ) { - for ( int j = 0 ; j < 2 && end == task_ptr ; ++j ) { - task_ptr = Queue::pop_ready_task( & queue->m_ready[i][j] ); - } - } - -#if 0 -printf("TaskQueue::driver(%d,%d) task(%lx)\n",threadIdx.z,blockIdx.x - , uintptr_t(task_ptr)); -#endif - - } - - // Synchronize warp with memory fence before broadcasting task pointer: - - // KOKKOS_IMPL_CUDA_SYNCWARP_OR_RETURN( "A" ); - KOKKOS_IMPL_CUDA_SYNCWARP ; - - // Broadcast task pointer: - - ((int*) & task_ptr )[0] = KOKKOS_IMPL_CUDA_SHFL( ((int*) & task_ptr )[0] , 0 , 32 ); - ((int*) & task_ptr )[1] = KOKKOS_IMPL_CUDA_SHFL( ((int*) & task_ptr )[1] , 0 , 32 ); - -#if defined( KOKKOS_DEBUG ) - KOKKOS_IMPL_CUDA_SYNCWARP_OR_RETURN( "TaskQueue CUDA task_ptr" ); -#endif - - if ( 0 == task_ptr ) break ; // 0 == queue->m_ready_count - - if ( end != task_ptr ) { - - // Whole warp copy task's closure to/from shared memory. - // Use all threads of warp for coalesced read/write. - - int32_t const b = sizeof(task_root_type) / sizeof(int32_t); - int32_t const e = *((int32_t volatile *)( & task_ptr->m_alloc_size )) / sizeof(int32_t); - - int32_t volatile * const task_mem = (int32_t volatile *) task_ptr ; - - // copy task closure from global to shared memory: - - for ( int32_t i = warp_lane ; i < e ; i += CudaTraits::WarpSize ) { - warp_shmem[i] = task_mem[i] ; - } - - // Synchronize threads of the warp and insure memory - // writes are visible to all threads in the warp. - - // KOKKOS_IMPL_CUDA_SYNCWARP_OR_RETURN( "B" ); - KOKKOS_IMPL_CUDA_SYNCWARP ; - - if ( task_root_type::TaskTeam == task_shmem->m_task_type ) { - // Thread Team Task - (*task_shmem->m_apply)( task_shmem , & team_exec ); - } - else if ( 0 == threadIdx.y ) { - // Single Thread Task - (*task_shmem->m_apply)( task_shmem , & single_exec ); - } - - // Synchronize threads of the warp and insure memory - // writes are visible to all threads in the warp. - - // KOKKOS_IMPL_CUDA_SYNCWARP_OR_RETURN( "C" ); - KOKKOS_IMPL_CUDA_SYNCWARP ; - - // copy task closure from shared to global memory: - - for ( int32_t i = b + warp_lane ; i < e ; i += CudaTraits::WarpSize ) { - task_mem[i] = warp_shmem[i] ; - } - - // Synchronize threads of the warp and insure memory - // writes are visible to root thread of the warp for - // respawn or completion. - - // KOKKOS_IMPL_CUDA_SYNCWARP_OR_RETURN( "D" ); - KOKKOS_IMPL_CUDA_SYNCWARP ; - - // If respawn requested copy respawn data back to main memory - - if ( 0 == warp_lane ) { - - if ( ((task_root_type *) task_root_type::LockTag) != task_shmem->m_next ) { - ( (volatile task_root_type *) task_ptr )->m_next = task_shmem->m_next ; - ( (volatile task_root_type *) task_ptr )->m_priority = task_shmem->m_priority ; - } - - queue->complete( task_ptr ); - } - } - } while(1); -} - -namespace { - -__global__ -void cuda_task_queue_execute( TaskQueue< Kokkos::Cuda > * queue - , int32_t shmem_size ) -{ TaskQueueSpecialization< Kokkos::Cuda >::driver( queue , shmem_size ); } - -} - -void TaskQueueSpecialization< Kokkos::Cuda >::execute - ( TaskQueue< Kokkos::Cuda > * const queue ) -{ - const int shared_per_warp = 2048 ; - const int warps_per_block = 4 ; - const dim3 grid( Kokkos::Impl::cuda_internal_multiprocessor_count() , 1 , 1 ); - const dim3 block( 1 , Kokkos::Impl::CudaTraits::WarpSize , warps_per_block ); - const int shared_total = shared_per_warp * warps_per_block ; - const cudaStream_t stream = 0 ; - - CUDA_SAFE_CALL( cudaDeviceSynchronize() ); - -#if 0 -printf("cuda_task_queue_execute before\n"); -#endif - - // Query the stack size, in bytes: - - size_t previous_stack_size = 0 ; - CUDA_SAFE_CALL( cudaDeviceGetLimit( & previous_stack_size , cudaLimitStackSize ) ); - - // If not large enough then set the stack size, in bytes: - - const size_t larger_stack_size = 2048 ; - - if ( previous_stack_size < larger_stack_size ) { - CUDA_SAFE_CALL( cudaDeviceSetLimit( cudaLimitStackSize , larger_stack_size ) ); - } - - cuda_task_queue_execute<<< grid , block , shared_total , stream >>>( queue , shared_per_warp ); - - CUDA_SAFE_CALL( cudaGetLastError() ); - - CUDA_SAFE_CALL( cudaDeviceSynchronize() ); - - if ( previous_stack_size < larger_stack_size ) { - CUDA_SAFE_CALL( cudaDeviceSetLimit( cudaLimitStackSize , previous_stack_size ) ); - } - -#if 0 -printf("cuda_task_queue_execute after\n"); -#endif - -} +template class TaskQueue< Kokkos::Cuda, Impl::default_tasking_memory_space_for_execution_space_t > ; +template class TaskQueueMultiple< Kokkos::Cuda, Impl::default_tasking_memory_space_for_execution_space_t > ; }} /* namespace Kokkos::Impl */ diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.hpp index 8fa1192567..c35987e49e 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.hpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Task.hpp @@ -50,6 +50,14 @@ //---------------------------------------------------------------------------- //---------------------------------------------------------------------------- +#include + +#include +#include // CUDA_SAFE_CALL +#include + +//---------------------------------------------------------------------------- + namespace Kokkos { namespace Impl { namespace { @@ -57,54 +65,498 @@ namespace { template< typename TaskType > __global__ void set_cuda_task_base_apply_function_pointer - ( TaskBase::function_type * ptr ) -{ *ptr = TaskType::apply ; } + ( typename TaskType::function_type * ptr, typename TaskType::destroy_type* dtor ) +{ + *ptr = TaskType::apply; + *dtor = TaskType::destroy; +} + +template< typename Scheduler > +__global__ +void cuda_task_queue_execute( Scheduler scheduler, int32_t shmem_size ) { + TaskQueueSpecialization< Scheduler >::driver( std::move(scheduler) , shmem_size ); +} } -template< class > class TaskExec ; +template class TaskExec ; -template<> -class TaskQueueSpecialization< Kokkos::Cuda > +template +class TaskQueueSpecialization< + SimpleTaskScheduler +> { public: - using execution_space = Kokkos::Cuda ; - using memory_space = Kokkos::CudaUVMSpace ; - using queue_type = TaskQueue< execution_space > ; - using member_type = TaskExec< Kokkos::Cuda > ; + using scheduler_type = SimpleTaskScheduler; + using execution_space = Kokkos::Cuda; + using memory_space = Kokkos::CudaUVMSpace; + using member_type = TaskExec ; + enum : long { max_league_size = 16 }; + enum : int { warps_per_block = 4 }; + + KOKKOS_INLINE_FUNCTION static - void iff_single_thread_recursive_execute( queue_type * const ) {} + void iff_single_thread_recursive_execute( scheduler_type const& ) {} + + static int get_max_team_count( + execution_space const& + ) { + return Kokkos::Impl::cuda_internal_multiprocessor_count() * warps_per_block; + } __device__ - static void driver( queue_type * const , int32_t ); + static void driver(scheduler_type scheduler, int32_t shmem_per_warp) + { + using queue_type = typename scheduler_type::task_queue_type; + using task_base_type = typename scheduler_type::task_base_type; + using runnable_task_base_type = typename scheduler_type::runnable_task_base_type; + using scheduling_info_storage_type = + SchedulingInfoStorage< + runnable_task_base_type, + typename scheduler_type::task_scheduling_info_type + >; + + extern __shared__ int32_t shmem_all[]; + + int32_t* const warp_shmem = shmem_all + (threadIdx.z * shmem_per_warp) / sizeof(int32_t); + + task_base_type* const shared_memory_task_copy = (task_base_type*)warp_shmem; + + const int warp_lane = threadIdx.x + threadIdx.y * blockDim.x; + + member_type single_exec(scheduler, warp_shmem, 1); + member_type team_exec(scheduler, warp_shmem, blockDim.y); + + auto& queue = scheduler.queue(); + auto& team_scheduler = team_exec.scheduler(); + + auto current_task = OptionalRef(); + + // Loop until all queues are empty and no tasks in flight + while(not queue.is_done()) { + + if(warp_lane == 0) { // should be (?) same as team_exec.team_rank() == 0 + // pop off a task + current_task = queue.pop_ready_task(team_scheduler.team_scheduler_info()); + } + + // Broadcast task pointer: + + // Sync before the broadcast + KOKKOS_IMPL_CUDA_SYNCWARP; + + // pretend it's an int* for shuffle purposes + ((int*) ¤t_task)[0] = KOKKOS_IMPL_CUDA_SHFL(((int*) ¤t_task)[0], 0, 32); + ((int*) ¤t_task)[1] = KOKKOS_IMPL_CUDA_SHFL(((int*) ¤t_task)[1], 0, 32); + + if(current_task) { + + KOKKOS_ASSERT(!current_task->as_runnable_task().get_respawn_flag()); + + int32_t b = sizeof(scheduling_info_storage_type) / sizeof(int32_t); + static_assert( + sizeof(scheduling_info_storage_type) % sizeof(int32_t) == 0, + "bad task size" + ); + int32_t const e = current_task->get_allocation_size() / sizeof(int32_t); + KOKKOS_ASSERT(current_task->get_allocation_size() % sizeof(int32_t) == 0); + + int32_t volatile* const task_mem = (int32_t volatile*)current_task.get(); + + // do a coordinated copy of the task closure from global to shared memory: + for(int32_t i = warp_lane; i < e; i += CudaTraits::WarpSize) { + warp_shmem[i] = task_mem[i]; + } + + // Synchronize threads of the warp and insure memory + // writes are visible to all threads in the warp. + KOKKOS_IMPL_CUDA_SYNCWARP; + + if(shared_memory_task_copy->is_team_runnable()) { + // Thread Team Task + shared_memory_task_copy->as_runnable_task().run(team_exec); + } + else if(threadIdx.y == 0) { + // TODO @tasking @optimization DSH Change this to warp_lane == 0 when we allow blockDim.x to be more than 1 + // Single Thread Task + shared_memory_task_copy->as_runnable_task().run(single_exec); + } + + // Synchronize threads of the warp and insure memory + // writes are visible to all threads in the warp. + + KOKKOS_IMPL_CUDA_SYNCWARP; + + //if(warp_lane < b % CudaTraits::WarpSize) b += CudaTraits::WarpSize; + //b -= b % CudaTraits::WarpSize; + + // copy task closure from shared to global memory: + for (int32_t i = b + warp_lane; i < e; i += CudaTraits::WarpSize) { + task_mem[i] = warp_shmem[i]; + } + + // Synchronize threads of the warp and insure memory + // writes are visible to root thread of the warp for + // respawn or completion. + + KOKKOS_IMPL_CUDA_SYNCWARP; + + + if (warp_lane == 0) { + // If respawn requested copy respawn data back to main memory + if(shared_memory_task_copy->as_runnable_task().get_respawn_flag()) { + if(shared_memory_task_copy->as_runnable_task().has_predecessor()) { + // It's not necessary to make this a volatile write because + // the next read of the predecessor is on this thread in complete, + // and the predecessor is cleared there (using a volatile write) + current_task->as_runnable_task().acquire_predecessor_from( + shared_memory_task_copy->as_runnable_task() + ); + } + + // It may not necessary to make this a volatile write, since the + // next read will be done by this thread in complete where the + // rescheduling occurs, but since the task could be stolen later + // before this is written again, we should do the volatile write + // here. (It might not be necessary though because I don't know + // where else the priority would be read after it is scheduled + // by this thread; for now, we leave it volatile, but we should + // benchmark the cost of this.) + current_task.as_volatile()->set_priority(shared_memory_task_copy->get_priority()); + + // It's not necessary to make this a volatile write, since the + // next read of it (if true) will be by this thread in `complete()`, + // which will unset the flag (using volatile) once it has handled + // the respawn + current_task->as_runnable_task().set_respawn_flag(); + + } + + queue.complete( + (*std::move(current_task)).as_runnable_task(), + team_scheduler.team_scheduler_info() + ); + } + + } + } + } static - void execute( queue_type * const ); + void execute(scheduler_type const& scheduler) + { + const int shared_per_warp = 2048 ; + const dim3 grid(Kokkos::Impl::cuda_internal_multiprocessor_count(), 1, 1); + const dim3 block(1, Kokkos::Impl::CudaTraits::WarpSize, warps_per_block); + const int shared_total = shared_per_warp * warps_per_block; + const cudaStream_t stream = nullptr; + + KOKKOS_ASSERT( + static_cast(grid.x * grid.y * grid.z * block.x * block.y * block.z) + == static_cast(get_max_team_count(scheduler.get_execution_space()) * Kokkos::Impl::CudaTraits::WarpSize) + ); + + auto& queue = scheduler.queue(); + + CUDA_SAFE_CALL(cudaDeviceSynchronize()); + + // Query the stack size, in bytes: + + size_t previous_stack_size = 0; + CUDA_SAFE_CALL(cudaDeviceGetLimit(&previous_stack_size, cudaLimitStackSize)); + + // If not large enough then set the stack size, in bytes: + + const size_t larger_stack_size = 1 << 11; + + if (previous_stack_size < larger_stack_size) { + CUDA_SAFE_CALL(cudaDeviceSetLimit(cudaLimitStackSize, larger_stack_size)); + } + + cuda_task_queue_execute<<>>(scheduler, shared_per_warp); + + CUDA_SAFE_CALL(cudaGetLastError()); + + CUDA_SAFE_CALL(cudaDeviceSynchronize()); + + if (previous_stack_size < larger_stack_size) { + CUDA_SAFE_CALL(cudaDeviceSetLimit(cudaLimitStackSize, previous_stack_size)); + } + } + + template + static + // TODO @tasking @optimiazation DSH specialize this for trivially destructible types + void + get_function_pointer( + typename TaskType::function_type& ptr, + typename TaskType::destroy_type& dtor + ) + { + using function_type = typename TaskType::function_type; + using destroy_type = typename TaskType::destroy_type; + + // TODO @tasking @minor DSH make sure there aren't any alignment concerns? + void* storage = cuda_internal_scratch_unified( + Kokkos::Cuda(), + sizeof(function_type) + sizeof(destroy_type) + ); + function_type* ptr_ptr = (function_type*)storage; + destroy_type* dtor_ptr = (destroy_type*)((char*)storage + sizeof(function_type)); + + CUDA_SAFE_CALL( cudaDeviceSynchronize() ); + + set_cuda_task_base_apply_function_pointer<<<1,1>>>(ptr_ptr, dtor_ptr); + + CUDA_SAFE_CALL( cudaGetLastError() ); + CUDA_SAFE_CALL( cudaDeviceSynchronize() ); + + ptr = *ptr_ptr; + dtor = *dtor_ptr; + } +}; + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +template +class TaskQueueSpecializationConstrained< + Scheduler, + typename std::enable_if< + std::is_same::value + >::type +> +{ +public: + + using scheduler_type = Scheduler; + using execution_space = Kokkos::Cuda; + using memory_space = Kokkos::CudaUVMSpace; + using member_type = TaskExec ; + + enum : long { max_league_size = 16 }; + + KOKKOS_INLINE_FUNCTION + static + void iff_single_thread_recursive_execute( scheduler_type const& ) {} + + __device__ + static void driver(scheduler_type scheduler, int32_t shmem_per_warp) + { + using queue_type = typename scheduler_type::queue_type; + using task_root_type = TaskBase; + + extern __shared__ int32_t shmem_all[]; + + task_root_type* const end = (task_root_type *) task_root_type::EndTag ; + task_root_type* const no_more_tasks_sentinel = nullptr; + + int32_t * const warp_shmem = + shmem_all + ( threadIdx.z * shmem_per_warp ) / sizeof(int32_t); + + task_root_type * const task_shmem = (task_root_type *) warp_shmem ; + + const int warp_lane = threadIdx.x + threadIdx.y * blockDim.x ; + + member_type single_exec(scheduler, warp_shmem, 1); + member_type team_exec(scheduler, warp_shmem, blockDim.y); + + auto& team_queue = team_exec.scheduler().queue(); + + task_root_type * task_ptr = no_more_tasks_sentinel; + + // Loop until all queues are empty and no tasks in flight + + do { + + // Each team lead attempts to acquire either a thread team task + // or collection of single thread tasks for the team. + + if ( 0 == warp_lane ) { + + if( *((volatile int *) & team_queue.m_ready_count) > 0 ) { + task_ptr = end; + // Attempt to acquire a task + // Loop by priority and then type + for ( int i = 0 ; i < queue_type::NumQueue && end == task_ptr ; ++i ) { + for ( int j = 0 ; j < 2 && end == task_ptr ; ++j ) { + task_ptr = queue_type::pop_ready_task( & team_queue.m_ready[i][j] ); + } + } + } + else { + // returns nullptr if and only if all other queues have a ready + // count of 0 also. Otherwise, returns a task from another queue + // or `end` if one couldn't be popped + task_ptr = team_queue.attempt_to_steal_task(); + #if 0 + if(task != no_more_tasks_sentinel && task != end) { + std::printf("task stolen on rank %d\n", team_exec.league_rank()); + } + #endif + } + + } + + // Synchronize warp with memory fence before broadcasting task pointer: + + // KOKKOS_IMPL_CUDA_SYNCWARP_OR_RETURN( "A" ); + KOKKOS_IMPL_CUDA_SYNCWARP ; + + // Broadcast task pointer: + + ((int*) & task_ptr )[0] = KOKKOS_IMPL_CUDA_SHFL( ((int*) & task_ptr )[0] , 0 , 32 ); + ((int*) & task_ptr )[1] = KOKKOS_IMPL_CUDA_SHFL( ((int*) & task_ptr )[1] , 0 , 32 ); + + #if defined( KOKKOS_DEBUG ) + KOKKOS_IMPL_CUDA_SYNCWARP_OR_RETURN( "TaskQueue CUDA task_ptr" ); + #endif + + if ( 0 == task_ptr ) break ; // 0 == queue->m_ready_count + + if ( end != task_ptr ) { + + // Whole warp copy task's closure to/from shared memory. + // Use all threads of warp for coalesced read/write. + + int32_t const b = sizeof(task_root_type) / sizeof(int32_t); + int32_t const e = *((int32_t volatile *)( & task_ptr->m_alloc_size )) / sizeof(int32_t); + + int32_t volatile * const task_mem = (int32_t volatile *) task_ptr ; + + KOKKOS_ASSERT(e * sizeof(int32_t) < shmem_per_warp); + + // copy task closure from global to shared memory: + + for ( int32_t i = warp_lane ; i < e ; i += CudaTraits::WarpSize ) { + warp_shmem[i] = task_mem[i] ; + } + + // Synchronize threads of the warp and insure memory + // writes are visible to all threads in the warp. + + // KOKKOS_IMPL_CUDA_SYNCWARP_OR_RETURN( "B" ); + KOKKOS_IMPL_CUDA_SYNCWARP ; + + if ( task_root_type::TaskTeam == task_shmem->m_task_type ) { + // Thread Team Task + (*task_shmem->m_apply)( task_shmem , & team_exec ); + } + else if ( 0 == threadIdx.y ) { + // Single Thread Task + (*task_shmem->m_apply)( task_shmem , & single_exec ); + } + + // Synchronize threads of the warp and insure memory + // writes are visible to all threads in the warp. + + // KOKKOS_IMPL_CUDA_SYNCWARP_OR_RETURN( "C" ); + KOKKOS_IMPL_CUDA_SYNCWARP ; + + // copy task closure from shared to global memory: + + for ( int32_t i = b + warp_lane ; i < e ; i += CudaTraits::WarpSize ) { + task_mem[i] = warp_shmem[i] ; + } + + // Synchronize threads of the warp and insure memory + // writes are visible to root thread of the warp for + // respawn or completion. + + // KOKKOS_IMPL_CUDA_SYNCWARP_OR_RETURN( "D" ); + KOKKOS_IMPL_CUDA_SYNCWARP ; + + // If respawn requested copy respawn data back to main memory + + if ( 0 == warp_lane ) { + + if ( ((task_root_type *) task_root_type::LockTag) != task_shmem->m_next ) { + ( (volatile task_root_type *) task_ptr )->m_next = task_shmem->m_next ; + ( (volatile task_root_type *) task_ptr )->m_priority = task_shmem->m_priority ; + } + + team_queue.complete( task_ptr ); + } + + } + } while(1); + } + + static + void execute(scheduler_type const& scheduler) + { + const int shared_per_warp = 2048 ; + const int warps_per_block = 4 ; + const dim3 grid( Kokkos::Impl::cuda_internal_multiprocessor_count() , 1 , 1 ); + //const dim3 grid( 1 , 1 , 1 ); + const dim3 block( 1 , Kokkos::Impl::CudaTraits::WarpSize , warps_per_block ); + const int shared_total = shared_per_warp * warps_per_block ; + const cudaStream_t stream = 0 ; + + auto& queue = scheduler.queue(); + queue.initialize_team_queues(warps_per_block * grid.x); + + CUDA_SAFE_CALL( cudaDeviceSynchronize() ); + + // Query the stack size, in bytes: + + size_t previous_stack_size = 0 ; + CUDA_SAFE_CALL( cudaDeviceGetLimit( & previous_stack_size , cudaLimitStackSize ) ); + + // If not large enough then set the stack size, in bytes: + + const size_t larger_stack_size = 2048 ; + + if ( previous_stack_size < larger_stack_size ) { + CUDA_SAFE_CALL( cudaDeviceSetLimit( cudaLimitStackSize , larger_stack_size ) ); + } + + cuda_task_queue_execute<<< grid , block , shared_total , stream >>>( scheduler , shared_per_warp ); + + CUDA_SAFE_CALL( cudaGetLastError() ); + + CUDA_SAFE_CALL( cudaDeviceSynchronize() ); + + if ( previous_stack_size < larger_stack_size ) { + CUDA_SAFE_CALL( cudaDeviceSetLimit( cudaLimitStackSize , previous_stack_size ) ); + } + + } template< typename TaskType > static - typename TaskType::function_type - get_function_pointer() + void + get_function_pointer( + typename TaskType::function_type& ptr, + typename TaskType::destroy_type& dtor + ) { - using function_type = typename TaskType::function_type ; + using function_type = typename TaskType::function_type; + using destroy_type = typename TaskType::destroy_type; - function_type * const ptr = - (function_type*) cuda_internal_scratch_unified( sizeof(function_type) ); + void* storage = cuda_internal_scratch_unified( + Kokkos::Cuda(), + sizeof(function_type) + sizeof(destroy_type) + ); + function_type* ptr_ptr = (function_type*)storage; + destroy_type* dtor_ptr = (destroy_type*)((char*)storage + sizeof(function_type)); CUDA_SAFE_CALL( cudaDeviceSynchronize() ); - set_cuda_task_base_apply_function_pointer<<<1,1>>>(ptr); + set_cuda_task_base_apply_function_pointer<<<1,1>>>(ptr_ptr, dtor_ptr); CUDA_SAFE_CALL( cudaGetLastError() ); CUDA_SAFE_CALL( cudaDeviceSynchronize() ); - return *ptr ; + ptr = *ptr_ptr; + dtor = *dtor_ptr; + } }; -extern template class TaskQueue< Kokkos::Cuda > ; +extern template class TaskQueue< Kokkos::Cuda, default_tasking_memory_space_for_execution_space_t > ; }} /* namespace Kokkos::Impl */ @@ -136,8 +588,8 @@ namespace Impl { * When executing a single thread task the syncwarp or other * warp synchronizing functions must not be called. */ -template<> -class TaskExec< Kokkos::Cuda > +template +class TaskExec { private: @@ -148,24 +600,39 @@ private: TaskExec & operator = ( TaskExec && ) = delete ; TaskExec & operator = ( TaskExec const & ) = delete ; - friend class Kokkos::Impl::TaskQueue< Kokkos::Cuda > ; - friend class Kokkos::Impl::TaskQueueSpecialization< Kokkos::Cuda > ; + friend class Kokkos::Impl::TaskQueue< Kokkos::Cuda, default_tasking_memory_space_for_execution_space_t > ; + template + friend class Kokkos::Impl::TaskQueueSpecializationConstrained; + template + friend class Kokkos::Impl::TaskQueueSpecialization; int32_t * m_team_shmem ; const int m_team_size ; + Scheduler m_scheduler; // If constructed with arg_team_size == 1 the object // can only be used by 0 == threadIdx.y. - __device__ - TaskExec( int32_t * arg_team_shmem , int arg_team_size = blockDim.y ) - : m_team_shmem( arg_team_shmem ) - , m_team_size( arg_team_size ) {} + KOKKOS_INLINE_FUNCTION + TaskExec( + Scheduler const& parent_scheduler, + int32_t* arg_team_shmem, + int arg_team_size = blockDim.y + ) + : m_team_shmem(arg_team_shmem), + m_team_size(arg_team_size), + m_scheduler(parent_scheduler.get_team_scheduler(league_rank())) + { } public: + using thread_team_member = TaskExec; + #if defined( __CUDA_ARCH__ ) - __device__ int team_rank() const { return threadIdx.y ; } - __device__ int team_size() const { return m_team_size ; } + __device__ int team_rank() const { return threadIdx.y ; } + __device__ int team_size() const { return m_team_size ; } + //__device__ int league_rank() const { return threadIdx.z; } + __device__ int league_rank() const { return blockIdx.x * blockDim.z + threadIdx.z; } + __device__ int league_size() const { return blockDim.z * gridDim.x; } __device__ void team_barrier() const { @@ -186,13 +653,18 @@ public: } #else - __host__ int team_rank() const { return 0 ; } - __host__ int team_size() const { return 0 ; } + __host__ int team_rank() const { return 0 ; } + __host__ int team_size() const { return 0 ; } + __host__ int league_rank() const { return 0; } + __host__ int league_size() const { return 0; } __host__ void team_barrier() const {} template< class ValueType > __host__ void team_broadcast( ValueType & , const int ) const {} #endif + KOKKOS_INLINE_FUNCTION Scheduler const& scheduler() const noexcept { return m_scheduler; } + KOKKOS_INLINE_FUNCTION Scheduler& scheduler() noexcept { return m_scheduler; } + }; }} /* namespace Kokkos::Impl */ @@ -203,20 +675,22 @@ public: namespace Kokkos { namespace Impl { -template -struct TeamThreadRangeBoundariesStruct > +template +struct TeamThreadRangeBoundariesStruct> { - typedef iType index_type; + using index_type = iType; + using member_type = TaskExec; + const iType start ; const iType end ; const iType increment ; - const TaskExec< Kokkos::Cuda > & thread; + member_type const& thread; #if defined( __CUDA_ARCH__ ) __device__ inline TeamThreadRangeBoundariesStruct - ( const TaskExec< Kokkos::Cuda > & arg_thread, const iType& arg_count) + ( member_type const& arg_thread, const iType& arg_count) : start( threadIdx.y ) , end(arg_count) , increment( blockDim.y ) @@ -225,7 +699,7 @@ struct TeamThreadRangeBoundariesStruct > __device__ inline TeamThreadRangeBoundariesStruct - ( const TaskExec< Kokkos::Cuda > & arg_thread + ( member_type const& arg_thread , const iType & arg_start , const iType & arg_end ) @@ -238,10 +712,10 @@ struct TeamThreadRangeBoundariesStruct > #else TeamThreadRangeBoundariesStruct - ( const TaskExec< Kokkos::Cuda > & arg_thread, const iType& arg_count); + ( member_type const& arg_thread, const iType& arg_count); TeamThreadRangeBoundariesStruct - ( const TaskExec< Kokkos::Cuda > & arg_thread + ( member_type const& arg_thread , const iType & arg_start , const iType & arg_end ); @@ -252,20 +726,22 @@ struct TeamThreadRangeBoundariesStruct > //---------------------------------------------------------------------------- -template -struct ThreadVectorRangeBoundariesStruct > +template +struct ThreadVectorRangeBoundariesStruct > { - typedef iType index_type; + using index_type = iType; + using member_type = TaskExec; + const index_type start ; const index_type end ; const index_type increment ; - const TaskExec< Kokkos::Cuda > & thread; + const member_type& thread; #if defined( __CUDA_ARCH__ ) __device__ inline ThreadVectorRangeBoundariesStruct - ( const TaskExec< Kokkos::Cuda > & arg_thread, const index_type& arg_count ) + ( member_type const& arg_thread, const index_type& arg_count ) : start( threadIdx.x ) , end(arg_count) , increment( blockDim.x ) @@ -274,9 +750,9 @@ struct ThreadVectorRangeBoundariesStruct > __device__ inline ThreadVectorRangeBoundariesStruct - ( const TaskExec< Kokkos::Cuda > & arg_thread, const index_type& arg_begin, const index_type& arg_end ) + ( member_type const& arg_thread, const index_type& arg_begin, const index_type& arg_end ) : start( arg_begin + threadIdx.x ) - , end(arg_count) + , end(arg_end) , increment( blockDim.x ) , thread(arg_thread) {} @@ -284,10 +760,10 @@ struct ThreadVectorRangeBoundariesStruct > #else ThreadVectorRangeBoundariesStruct - ( const TaskExec< Kokkos::Cuda > & arg_thread, const index_type& arg_count ); + ( member_type const& arg_thread, const index_type& arg_count ); ThreadVectorRangeBoundariesStruct - ( const TaskExec< Kokkos::Cuda > & arg_thread, const index_type& arg_begin, const index_type& arg_end); + ( member_type const& arg_thread, const index_type& arg_begin, const index_type& arg_end); #endif @@ -299,69 +775,69 @@ struct ThreadVectorRangeBoundariesStruct > namespace Kokkos { -template -KOKKOS_INLINE_FUNCTION -Impl::TeamThreadRangeBoundariesStruct< iType, Impl::TaskExec< Kokkos::Cuda > > -TeamThreadRange( const Impl::TaskExec< Kokkos::Cuda > & thread, const iType & count ) -{ - return Impl::TeamThreadRangeBoundariesStruct< iType, Impl::TaskExec< Kokkos::Cuda > >( thread, count ); -} +//template +//KOKKOS_INLINE_FUNCTION +//Impl::TeamThreadRangeBoundariesStruct< iType, Impl::TaskExec< Kokkos::Cuda > > +//TeamThreadRange( const Impl::TaskExec< Kokkos::Cuda > & thread, const iType & count ) +//{ +// return Impl::TeamThreadRangeBoundariesStruct< iType, Impl::TaskExec< Kokkos::Cuda > >( thread, count ); +//} +// +//template +//KOKKOS_INLINE_FUNCTION +//Impl::TeamThreadRangeBoundariesStruct +// < typename std::common_type::type +// , Impl::TaskExec< Kokkos::Cuda > > +//TeamThreadRange( const Impl::TaskExec< Kokkos::Cuda > & thread +// , const iType1 & begin, const iType2 & end ) +//{ +// typedef typename std::common_type< iType1, iType2 >::type iType; +// return Impl::TeamThreadRangeBoundariesStruct< iType, Impl::TaskExec< Kokkos::Cuda > >( +// thread, iType(begin), iType(end) ); +//} +// +//template +//KOKKOS_INLINE_FUNCTION +//Impl::ThreadVectorRangeBoundariesStruct > +//ThreadVectorRange( const Impl::TaskExec< Kokkos::Cuda > & thread +// , const iType & count ) +//{ +// return Impl::ThreadVectorRangeBoundariesStruct >(thread,count); +//} +// +//template +//KOKKOS_INLINE_FUNCTION +//Impl::ThreadVectorRangeBoundariesStruct > +//ThreadVectorRange( const Impl::TaskExec< Kokkos::Cuda > & thread +// , const iType & arg_begin +// , const iType & arg_end ) +//{ +// return Impl::ThreadVectorRangeBoundariesStruct >(thread,arg_begin,arg_end); +//} -template -KOKKOS_INLINE_FUNCTION -Impl::TeamThreadRangeBoundariesStruct - < typename std::common_type::type - , Impl::TaskExec< Kokkos::Cuda > > -TeamThreadRange( const Impl::TaskExec< Kokkos::Cuda > & thread - , const iType1 & begin, const iType2 & end ) -{ - typedef typename std::common_type< iType1, iType2 >::type iType; - return Impl::TeamThreadRangeBoundariesStruct< iType, Impl::TaskExec< Kokkos::Cuda > >( - thread, iType(begin), iType(end) ); -} +// KOKKOS_INLINE_FUNCTION +// Impl::ThreadSingleStruct > +// PerTeam(const Impl::TaskExec< Kokkos::Cuda >& thread) +// { +// return Impl::ThreadSingleStruct >(thread); +// } -template -KOKKOS_INLINE_FUNCTION -Impl::ThreadVectorRangeBoundariesStruct > -ThreadVectorRange( const Impl::TaskExec< Kokkos::Cuda > & thread - , const iType & count ) -{ - return Impl::ThreadVectorRangeBoundariesStruct >(thread,count); -} - -template -KOKKOS_INLINE_FUNCTION -Impl::ThreadVectorRangeBoundariesStruct > -ThreadVectorRange( const Impl::TaskExec< Kokkos::Cuda > & thread - , const iType & arg_begin - , const iType & arg_end ) -{ - return Impl::ThreadVectorRangeBoundariesStruct >(thread,arg_begin,arg_end); -} - -KOKKOS_INLINE_FUNCTION -Impl::ThreadSingleStruct > -PerTeam(const Impl::TaskExec< Kokkos::Cuda >& thread) -{ - return Impl::ThreadSingleStruct >(thread); -} - -KOKKOS_INLINE_FUNCTION -Impl::VectorSingleStruct > -PerThread(const Impl::TaskExec< Kokkos::Cuda >& thread) -{ - return Impl::VectorSingleStruct >(thread); -} +// KOKKOS_INLINE_FUNCTION +// Impl::VectorSingleStruct > +// PerThread(const Impl::TaskExec< Kokkos::Cuda >& thread) +// { +// return Impl::VectorSingleStruct >(thread); +// } /** \brief Inter-thread parallel_for. Executes lambda(iType i) for each i=0..N-1. * * The range i=0..N-1 is mapped to all threads of the the calling thread team. * This functionality requires C++11 support. */ -template +template KOKKOS_INLINE_FUNCTION void parallel_for - ( const Impl::TeamThreadRangeBoundariesStruct >& loop_boundaries + ( const Impl::TeamThreadRangeBoundariesStruct >& loop_boundaries , const Lambda& lambda ) { @@ -370,10 +846,10 @@ void parallel_for } } -template< typename iType, class Lambda > +template< typename iType, class Lambda, class Scheduler > KOKKOS_INLINE_FUNCTION void parallel_for - (const Impl::ThreadVectorRangeBoundariesStruct >& loop_boundaries, + (const Impl::ThreadVectorRangeBoundariesStruct >& loop_boundaries, const Lambda & lambda) { for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) { lambda(i); @@ -459,14 +935,14 @@ void parallel_reduce // blockDim.y == team_size // threadIdx.x == position in vec // threadIdx.y == member number -template< typename iType, class Lambda, typename ValueType > +template< typename iType, class Lambda, typename ValueType, class Scheduler > KOKKOS_INLINE_FUNCTION void parallel_reduce - (const Impl::TeamThreadRangeBoundariesStruct >& loop_boundaries, + (const Impl::TeamThreadRangeBoundariesStruct >& loop_boundaries, const Lambda & lambda, ValueType& initialized_result) { - //TODO what is the point of creating this temporary? + //TODO @internal_documentation what is the point of creating this temporary? ValueType result = initialized_result; for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) { lambda(i,result); @@ -487,15 +963,15 @@ void parallel_reduce } } -template< typename iType, class Lambda, typename ReducerType > +template< typename iType, class Lambda, typename ReducerType, class Scheduler > KOKKOS_INLINE_FUNCTION void parallel_reduce - (const Impl::TeamThreadRangeBoundariesStruct >& loop_boundaries, + (const Impl::TeamThreadRangeBoundariesStruct >& loop_boundaries, const Lambda & lambda, const ReducerType& reducer) { typedef typename ReducerType::value_type ValueType; - //TODO what is the point of creating this temporary? + //TODO @internal_documentation what is the point of creating this temporary? ValueType result = ValueType(); reducer.init(result); @@ -549,10 +1025,10 @@ void parallel_reduce // blockDim.y == team_size // threadIdx.x == position in vec // threadIdx.y == member number -template< typename iType, class Lambda, typename ValueType > +template< typename iType, class Lambda, typename ValueType, class Scheduler > KOKKOS_INLINE_FUNCTION void parallel_reduce - (const Impl::ThreadVectorRangeBoundariesStruct >& loop_boundaries, + (const Impl::ThreadVectorRangeBoundariesStruct >& loop_boundaries, const Lambda & lambda, ValueType& initialized_result) { @@ -576,10 +1052,10 @@ void parallel_reduce } } -template< typename iType, class Lambda, typename ReducerType > +template< typename iType, class Lambda, typename ReducerType, class Scheduler > KOKKOS_INLINE_FUNCTION void parallel_reduce - (const Impl::ThreadVectorRangeBoundariesStruct >& loop_boundaries, + (const Impl::ThreadVectorRangeBoundariesStruct >& loop_boundaries, const Lambda & lambda, const ReducerType& reducer) { @@ -611,10 +1087,10 @@ void parallel_reduce // blockDim.y == team_size // threadIdx.x == position in vec // threadIdx.y == member number -template< typename iType, class Closure > +template< typename iType, class Closure, class Scheduler > KOKKOS_INLINE_FUNCTION void parallel_scan - (const Impl::TeamThreadRangeBoundariesStruct >& loop_boundaries, + (const Impl::TeamThreadRangeBoundariesStruct >& loop_boundaries, const Closure & closure ) { // Extract value_type from closure @@ -676,10 +1152,10 @@ void parallel_scan // blockDim.y == team_size // threadIdx.x == position in vec // threadIdx.y == member number -template< typename iType, class Closure > +template< typename iType, class Closure, class Scheduler > KOKKOS_INLINE_FUNCTION void parallel_scan - (const Impl::ThreadVectorRangeBoundariesStruct >& loop_boundaries, + (const Impl::ThreadVectorRangeBoundariesStruct >& loop_boundaries, const Closure & closure ) { // Extract value_type from closure @@ -735,25 +1211,25 @@ void parallel_scan namespace Kokkos { - template + template KOKKOS_INLINE_FUNCTION - void single(const Impl::VectorSingleStruct >& , const FunctorType& lambda) { + void single(const Impl::VectorSingleStruct >& , const FunctorType& lambda) { #ifdef __CUDA_ARCH__ if(threadIdx.x == 0) lambda(); #endif } - template + template KOKKOS_INLINE_FUNCTION - void single(const Impl::ThreadSingleStruct >& , const FunctorType& lambda) { + void single(const Impl::ThreadSingleStruct >& , const FunctorType& lambda) { #ifdef __CUDA_ARCH__ if(threadIdx.x == 0 && threadIdx.y == 0) lambda(); #endif } - template + template KOKKOS_INLINE_FUNCTION - void single(const Impl::VectorSingleStruct >& s , const FunctorType& lambda, ValueType& val) { + void single(const Impl::VectorSingleStruct >& s , const FunctorType& lambda, ValueType& val) { #ifdef __CUDA_ARCH__ if(threadIdx.x == 0) lambda(val); if ( 1 < s.team_member.team_size() ) { @@ -762,9 +1238,9 @@ namespace Kokkos { #endif } - template + template KOKKOS_INLINE_FUNCTION - void single(const Impl::ThreadSingleStruct >& single_struct, const FunctorType& lambda, ValueType& val) { + void single(const Impl::ThreadSingleStruct >& single_struct, const FunctorType& lambda, ValueType& val) { #ifdef __CUDA_ARCH__ if(threadIdx.x == 0 && threadIdx.y == 0) { lambda(val); diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp index 18271a5146..587ad6001d 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_Team.hpp @@ -56,9 +56,9 @@ #include #include -#include +#include #include -#include +#include #include #if defined(KOKKOS_ENABLE_PROFILING) @@ -101,11 +101,13 @@ struct CudaJoinFunctor { * total available shared memory must be partitioned among teams. */ class CudaTeamMember { -private: +public: typedef Kokkos::Cuda execution_space ; typedef execution_space::scratch_memory_space scratch_memory_space ; +private: + mutable void * m_team_reduce ; scratch_memory_space m_team_shared ; int m_team_reduce_size ; @@ -221,12 +223,21 @@ public: KOKKOS_INLINE_FUNCTION typename std::enable_if< is_reducer< ReducerType >::value >::type team_reduce( ReducerType const & reducer ) const noexcept + { + team_reduce(reducer,reducer.reference()); + } + + template< typename ReducerType > + KOKKOS_INLINE_FUNCTION + typename std::enable_if< is_reducer< ReducerType >::value >::type + team_reduce( ReducerType const & reducer, typename ReducerType::value_type& value ) const noexcept { #ifdef __CUDA_ARCH__ - cuda_intra_block_reduction(reducer,blockDim.y); + cuda_intra_block_reduction(reducer,value,blockDim.y); #endif /* #ifdef __CUDA_ARCH__ */ } + //-------------------------------------------------------------------------- /** \brief Intra-team exclusive prefix sum with team_rank() ordering * with intra-team non-deterministic ordering accumulation. @@ -281,20 +292,28 @@ public: template< typename ReducerType > KOKKOS_INLINE_FUNCTION static typename std::enable_if< is_reducer< ReducerType >::value >::type - vector_reduce( ReducerType const & reducer ) + vector_reduce( ReducerType const & reducer ) { + vector_reduce(reducer,reducer.reference()); + } + + template< typename ReducerType > + KOKKOS_INLINE_FUNCTION static + typename std::enable_if< is_reducer< ReducerType >::value >::type + vector_reduce( ReducerType const & reducer, typename ReducerType::value_type& value ) { #ifdef __CUDA_ARCH__ if(blockDim.x == 1) return; // Intra vector lane shuffle reduction: - typename ReducerType::value_type tmp ( reducer.reference() ); + typename ReducerType::value_type tmp ( value ); + typename ReducerType::value_type tmp2 = tmp; unsigned mask = blockDim.x==32?0xffffffff:((1<>= 1 ) ; ) { - cuda_shfl_down( reducer.reference() , tmp , i , blockDim.x , mask ); - if ( (int)threadIdx.x < i ) { reducer.join( tmp , reducer.reference() ); } + cuda_shfl_down( tmp2 , tmp , i , blockDim.x , mask ); + if ( (int)threadIdx.x < i ) { reducer.join( tmp , tmp2 ); } } // Broadcast from root lane to all other lanes. @@ -302,7 +321,9 @@ public: // because floating point summation is not associative // and thus different threads could have different results. - cuda_shfl( reducer.reference() , tmp , 0 , blockDim.x , mask ); + cuda_shfl( tmp2 , tmp , 0 , blockDim.x , mask ); + value = tmp2; + reducer.reference() = tmp2; #endif } @@ -543,19 +564,37 @@ struct TeamThreadRangeBoundariesStruct { const iType end; KOKKOS_INLINE_FUNCTION - TeamThreadRangeBoundariesStruct (const CudaTeamMember& thread_, const iType& count) + TeamThreadRangeBoundariesStruct (const CudaTeamMember& thread_, iType count) : member(thread_) , start( 0 ) , end( count ) {} KOKKOS_INLINE_FUNCTION - TeamThreadRangeBoundariesStruct (const CudaTeamMember& thread_, const iType& begin_, const iType& end_) + TeamThreadRangeBoundariesStruct (const CudaTeamMember& thread_, iType begin_, iType end_) : member(thread_) , start( begin_ ) , end( end_ ) {} }; +template +struct TeamVectorRangeBoundariesStruct { + typedef iType index_type; + const CudaTeamMember& member; + const iType start; + const iType end; + KOKKOS_INLINE_FUNCTION + TeamVectorRangeBoundariesStruct (const CudaTeamMember& thread_, const iType& count) + : member(thread_) + , start( 0 ) + , end( count ) {} + + KOKKOS_INLINE_FUNCTION + TeamVectorRangeBoundariesStruct (const CudaTeamMember& thread_, const iType& begin_, const iType& end_) + : member(thread_) + , start( begin_ ) + , end( end_ ) {} +}; template struct ThreadVectorRangeBoundariesStruct { @@ -564,19 +603,19 @@ struct ThreadVectorRangeBoundariesStruct { const index_type end; KOKKOS_INLINE_FUNCTION - ThreadVectorRangeBoundariesStruct (const CudaTeamMember, const index_type& count) + ThreadVectorRangeBoundariesStruct (const CudaTeamMember, index_type count) : start( static_cast(0) ), end( count ) {} KOKKOS_INLINE_FUNCTION - ThreadVectorRangeBoundariesStruct (const index_type& count) + ThreadVectorRangeBoundariesStruct (index_type count) : start( static_cast(0) ), end( count ) {} KOKKOS_INLINE_FUNCTION - ThreadVectorRangeBoundariesStruct (const CudaTeamMember, const index_type& arg_begin, const index_type& arg_end) + ThreadVectorRangeBoundariesStruct (const CudaTeamMember, index_type arg_begin, index_type arg_end) : start( arg_begin ), end( arg_end ) {} KOKKOS_INLINE_FUNCTION - ThreadVectorRangeBoundariesStruct (const index_type& arg_begin, const index_type& arg_end) + ThreadVectorRangeBoundariesStruct (index_type arg_begin, index_type arg_end) : start( arg_begin ), end( arg_end ) {} }; @@ -585,7 +624,7 @@ struct ThreadVectorRangeBoundariesStruct { template KOKKOS_INLINE_FUNCTION Impl::TeamThreadRangeBoundariesStruct< iType, Impl::CudaTeamMember > -TeamThreadRange( const Impl::CudaTeamMember & thread, const iType & count ) { +TeamThreadRange( const Impl::CudaTeamMember & thread, iType count ) { return Impl::TeamThreadRangeBoundariesStruct< iType, Impl::CudaTeamMember >( thread, count ); } @@ -593,22 +632,38 @@ template< typename iType1, typename iType2 > KOKKOS_INLINE_FUNCTION Impl::TeamThreadRangeBoundariesStruct< typename std::common_type< iType1, iType2 >::type, Impl::CudaTeamMember > -TeamThreadRange( const Impl::CudaTeamMember & thread, const iType1 & begin, const iType2 & end ) { +TeamThreadRange( const Impl::CudaTeamMember & thread, iType1 begin, iType2 end ) { typedef typename std::common_type< iType1, iType2 >::type iType; return Impl::TeamThreadRangeBoundariesStruct< iType, Impl::CudaTeamMember >( thread, iType(begin), iType(end) ); } +template +KOKKOS_INLINE_FUNCTION +Impl::TeamVectorRangeBoundariesStruct< iType, Impl::CudaTeamMember > +TeamVectorRange( const Impl::CudaTeamMember & thread, const iType & count ) { + return Impl::TeamVectorRangeBoundariesStruct< iType, Impl::CudaTeamMember >( thread, count ); +} + +template< typename iType1, typename iType2 > +KOKKOS_INLINE_FUNCTION +Impl::TeamVectorRangeBoundariesStruct< typename std::common_type< iType1, iType2 >::type, + Impl::CudaTeamMember > +TeamVectorRange( const Impl::CudaTeamMember & thread, const iType1 & begin, const iType2 & end ) { + typedef typename std::common_type< iType1, iType2 >::type iType; + return Impl::TeamVectorRangeBoundariesStruct< iType, Impl::CudaTeamMember >( thread, iType(begin), iType(end) ); +} + template KOKKOS_INLINE_FUNCTION Impl::ThreadVectorRangeBoundariesStruct -ThreadVectorRange(const Impl::CudaTeamMember& thread, const iType& count) { +ThreadVectorRange(const Impl::CudaTeamMember& thread, iType count) { return Impl::ThreadVectorRangeBoundariesStruct(thread,count); } template KOKKOS_INLINE_FUNCTION Impl::ThreadVectorRangeBoundariesStruct -ThreadVectorRange(const Impl::CudaTeamMember& thread, const iType& arg_begin, const iType& arg_end) { +ThreadVectorRange(const Impl::CudaTeamMember& thread, iType arg_begin, iType arg_end) { return Impl::ThreadVectorRangeBoundariesStruct(thread,arg_begin,arg_end); } @@ -667,16 +722,16 @@ parallel_reduce ) { #ifdef __CUDA_ARCH__ - - reducer.init( reducer.reference() ); + typename ReducerType::value_type value; + reducer.init( value ); for( iType i = loop_boundaries.start + threadIdx.y ; i < loop_boundaries.end ; i += blockDim.y ) { - closure(i,reducer.reference()); + closure(i,value); } - loop_boundaries.member.team_reduce( reducer ); + loop_boundaries.member.team_reduce( reducer, value ); #endif } @@ -701,19 +756,88 @@ parallel_reduce ) { #ifdef __CUDA_ARCH__ - - Kokkos::Sum reducer(result); + ValueType val; + Kokkos::Sum reducer(val); reducer.init( reducer.reference() ); for( iType i = loop_boundaries.start + threadIdx.y ; i < loop_boundaries.end ; i += blockDim.y ) { - closure(i,result); + closure(i,val); } - loop_boundaries.member.team_reduce( reducer ); + loop_boundaries.member.team_reduce( reducer , val); + result = reducer.reference(); +#endif +} +template +KOKKOS_INLINE_FUNCTION +void parallel_for + ( const Impl::TeamVectorRangeBoundariesStruct& + loop_boundaries + , const Closure & closure + ) +{ + #ifdef __CUDA_ARCH__ + for( iType i = loop_boundaries.start + threadIdx.y * blockDim.x + threadIdx.x + ; i < loop_boundaries.end + ; i += blockDim.y*blockDim.x ) + closure(i); + #endif +} + +template< typename iType, class Closure, class ReducerType > +KOKKOS_INLINE_FUNCTION +typename std::enable_if< Kokkos::is_reducer< ReducerType >::value >::type +parallel_reduce + ( const Impl::TeamVectorRangeBoundariesStruct & + loop_boundaries + , const Closure & closure + , const ReducerType & reducer + ) +{ +#ifdef __CUDA_ARCH__ + typename ReducerType::value_type value; + reducer.init( value ); + + for( iType i = loop_boundaries.start + threadIdx.y * blockDim.x + threadIdx.x + ; i < loop_boundaries.end + ; i += blockDim.y * blockDim.x ) { + closure(i,value); + } + + loop_boundaries.member.vector_reduce( reducer, value ); + loop_boundaries.member.team_reduce( reducer, value ); +#endif +} + +template< typename iType, class Closure, typename ValueType > +KOKKOS_INLINE_FUNCTION +typename std::enable_if< ! Kokkos::is_reducer< ValueType >::value >::type +parallel_reduce + ( const Impl::TeamVectorRangeBoundariesStruct & + loop_boundaries + , const Closure & closure + , ValueType & result + ) +{ +#ifdef __CUDA_ARCH__ + ValueType val; + Kokkos::Sum reducer(val); + + reducer.init( reducer.reference() ); + + for( iType i = loop_boundaries.start + threadIdx.y * blockDim.x + threadIdx.x + ; i < loop_boundaries.end + ; i += blockDim.y * blockDim.x ) { + closure(i,val); + } + + loop_boundaries.member.vector_reduce( reducer ); + loop_boundaries.member.team_reduce( reducer ); + result = reducer.reference(); #endif } diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp index af2aff8b35..2fe9d8ccf7 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_View.hpp @@ -241,7 +241,7 @@ class ViewDataHandle< Traits , sizeof(typename Traits::const_value_type) == 16 ) && // Random access trait - ( Traits::memory_traits::RandomAccess != 0 ) + ( Traits::memory_traits::is_random_access != 0 ) )>::type > { public: diff --git a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_WorkGraphPolicy.hpp b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_WorkGraphPolicy.hpp index 94e293d7c7..9c0ac470c8 100644 --- a/lib/kokkos/core/src/Cuda/Kokkos_Cuda_WorkGraphPolicy.hpp +++ b/lib/kokkos/core/src/Cuda/Kokkos_Cuda_WorkGraphPolicy.hpp @@ -102,9 +102,8 @@ public: const dim3 grid( Kokkos::Impl::cuda_internal_multiprocessor_count() , 1 , 1 ); const dim3 block( 1 , Kokkos::Impl::CudaTraits::WarpSize , warps_per_block ); const int shared = 0 ; - const cudaStream_t stream = 0 ; - Kokkos::Impl::CudaParallelLaunch(*this, grid, block, shared, stream); + Kokkos::Impl::CudaParallelLaunch(*this, grid, block, shared, Cuda().impl_internal_space_instance() , false ); } inline diff --git a/lib/kokkos/core/src/HPX/Kokkos_HPX.cpp b/lib/kokkos/core/src/HPX/Kokkos_HPX.cpp new file mode 100644 index 0000000000..da9783467c --- /dev/null +++ b/lib/kokkos/core/src/HPX/Kokkos_HPX.cpp @@ -0,0 +1,152 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + + +#include + +#ifdef KOKKOS_ENABLE_HPX +#include + +#include + +namespace Kokkos { +namespace Experimental { + +bool HPX::m_hpx_initialized = false; +Kokkos::Impl::thread_buffer HPX::m_buffer; +#if defined(KOKKOS_ENABLE_HPX_ASYNC_DISPATCH) +hpx::future HPX::m_future = hpx::make_ready_future(); +#endif + +int HPX::concurrency() { + hpx::runtime *rt = hpx::get_runtime_ptr(); + if (rt == nullptr) { + return hpx::threads::hardware_concurrency(); + } else { + if (hpx::threads::get_self_ptr() == nullptr) { + return hpx::resource::get_thread_pool(0).get_os_thread_count(); + } else { + return hpx::this_thread::get_pool()->get_os_thread_count(); + } + } +} + +void HPX::impl_initialize(int thread_count) { + hpx::runtime *rt = hpx::get_runtime_ptr(); + if (rt == nullptr) { + std::vector config = { + "hpx.os_threads=" + std::to_string(thread_count), +#ifdef KOKKOS_DEBUG + "--hpx:attach-debugger=exception", +#endif + }; + int argc_hpx = 1; + char name[] = "kokkos_hpx"; + char *argv_hpx[] = {name, nullptr}; + hpx::start(nullptr, argc_hpx, argv_hpx, config); + + // NOTE: Wait for runtime to start. hpx::start returns as soon as + // possible, meaning some operations are not allowed immediately + // after hpx::start. Notably, hpx::stop needs state_running. This + // needs to be fixed in HPX itself. + + // Get runtime pointer again after it has been started. + rt = hpx::get_runtime_ptr(); + hpx::util::yield_while( + [rt]() { return rt->get_state() < hpx::state_running; }); + + m_hpx_initialized = true; + } +} + +void HPX::impl_initialize() { + hpx::runtime *rt = hpx::get_runtime_ptr(); + if (rt == nullptr) { + std::vector config = { +#ifdef KOKKOS_DEBUG + "--hpx:attach-debugger=exception", +#endif + }; + int argc_hpx = 1; + char name[] = "kokkos_hpx"; + char *argv_hpx[] = {name, nullptr}; + hpx::start(nullptr, argc_hpx, argv_hpx, config); + + // NOTE: Wait for runtime to start. hpx::start returns as soon as + // possible, meaning some operations are not allowed immediately + // after hpx::start. Notably, hpx::stop needs state_running. This + // needs to be fixed in HPX itself. + + // Get runtime pointer again after it has been started. + rt = hpx::get_runtime_ptr(); + hpx::util::yield_while( + [rt]() { return rt->get_state() < hpx::state_running; }); + + m_hpx_initialized = true; + } +} + +bool HPX::impl_is_initialized() noexcept { + hpx::runtime *rt = hpx::get_runtime_ptr(); + return rt != nullptr; +} + +void HPX::impl_finalize() { + if (m_hpx_initialized) { + hpx::runtime *rt = hpx::get_runtime_ptr(); + if (rt != nullptr) { + hpx::apply([]() { hpx::finalize(); }); + hpx::stop(); + } else { + Kokkos::abort("Kokkos::Experimental::HPX::impl_finalize: Kokkos started " + "HPX but something else already stopped HPX\n"); + } + } +} + +} // namespace Experimental +} // namespace Kokkos + +#else +void KOKKOS_CORE_SRC_IMPL_HPX_PREVENT_LINK_ERROR() {} +#endif //#ifdef KOKKOS_ENABLE_HPX diff --git a/lib/kokkos/core/src/impl/Kokkos_StaticAssert.hpp b/lib/kokkos/core/src/HPX/Kokkos_HPX_Task.cpp similarity index 76% rename from lib/kokkos/core/src/impl/Kokkos_StaticAssert.hpp rename to lib/kokkos/core/src/HPX/Kokkos_HPX_Task.cpp index d001e0a88c..df7c403685 100644 --- a/lib/kokkos/core/src/impl/Kokkos_StaticAssert.hpp +++ b/lib/kokkos/core/src/HPX/Kokkos_HPX_Task.cpp @@ -41,38 +41,25 @@ //@HEADER */ -#ifndef KOKKOS_STATICASSERT_HPP -#define KOKKOS_STATICASSERT_HPP +#include +#if defined(KOKKOS_ENABLE_HPX) && defined(KOKKOS_ENABLE_TASKDAG) + +#include + +#include + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- namespace Kokkos { namespace Impl { -template < bool , class T = void > -struct StaticAssert ; - -template< class T > -struct StaticAssert< true , T > { - typedef T type ; - static const bool value = true ; -}; - -template < class A , class B > -struct StaticAssertSame ; - -template < class A > -struct StaticAssertSame { typedef A type ; }; - -template < class A , class B > -struct StaticAssertAssignable ; - -template < class A > -struct StaticAssertAssignable { typedef A type ; }; - -template < class A > -struct StaticAssertAssignable< const A , A > { typedef const A type ; }; +template class TaskQueue; } // namespace Impl } // namespace Kokkos -#endif /* KOKKOS_STATICASSERT_HPP */ - +#else +void KOKKOS_CORE_SRC_IMPL_HPX_TASK_PREVENT_LINK_ERROR() {} +#endif // #if defined( KOKKOS_ENABLE_HPX ) && defined( KOKKOS_ENABLE_TASKDAG ) diff --git a/lib/kokkos/core/src/HPX/Kokkos_HPX_Task.hpp b/lib/kokkos/core/src/HPX/Kokkos_HPX_Task.hpp new file mode 100644 index 0000000000..c3a14efee6 --- /dev/null +++ b/lib/kokkos/core/src/HPX/Kokkos_HPX_Task.hpp @@ -0,0 +1,298 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_HPX_TASK_HPP +#define KOKKOS_HPX_TASK_HPP + +#include +#if defined(KOKKOS_ENABLE_HPX) && defined(KOKKOS_ENABLE_TASKDAG) + +#include + +#include + +#include +#include + +#include + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +template +class TaskQueueSpecialization< + SimpleTaskScheduler> { +public: + using execution_space = Kokkos::Experimental::HPX; + using scheduler_type = + SimpleTaskScheduler; + using member_type = + TaskTeamMemberAdapter; + using memory_space = Kokkos::HostSpace; + + static void execute(scheduler_type const &scheduler) { + // NOTE: We create an instance so that we can use dispatch_execute_task. + // This is not necessarily the most efficient, but can be improved later. + TaskQueueSpecialization task_queue; + task_queue.scheduler = &scheduler; + Kokkos::Impl::dispatch_execute_task(&task_queue); + Kokkos::Experimental::HPX().fence(); + } + + // Must provide task queue execution function + void execute_task() const { + using hpx::apply; + using hpx::lcos::local::counting_semaphore; + using task_base_type = typename scheduler_type::task_base_type; + + const int num_worker_threads = Kokkos::Experimental::HPX::concurrency(); + + thread_buffer &buffer = Kokkos::Experimental::HPX::impl_get_buffer(); + buffer.resize(num_worker_threads, 512); + + auto &queue = scheduler->queue(); + + counting_semaphore sem(0); + + for (int thread = 0; thread < num_worker_threads; ++thread) { + apply([this, &sem, &queue, &buffer, num_worker_threads, thread]() { + // NOTE: This implementation has been simplified based on the + // assumption that team_size = 1. The HPX backend currently only + // supports a team size of 1. + std::size_t t = Kokkos::Experimental::HPX::impl_hardware_thread_id(); + + buffer.get(Kokkos::Experimental::HPX::impl_hardware_thread_id()); + HPXTeamMember member(TeamPolicyInternal( + Kokkos::Experimental::HPX(), num_worker_threads, 1), + 0, t, buffer.get(t), 512); + + member_type single_exec(*scheduler, member); + member_type &team_exec = single_exec; + + auto &team_scheduler = team_exec.scheduler(); + auto current_task = OptionalRef(nullptr); + + while (!queue.is_done()) { + current_task = + queue.pop_ready_task(team_scheduler.team_scheduler_info()); + + if (current_task) { + KOKKOS_ASSERT(current_task->is_single_runnable() || + current_task->is_team_runnable()); + current_task->as_runnable_task().run(single_exec); + queue.complete((*std::move(current_task)).as_runnable_task(), + team_scheduler.team_scheduler_info()); + } + } + + sem.signal(1); + }); + } + + sem.wait(num_worker_threads); + } + + static uint32_t get_max_team_count(execution_space const &espace) { + return static_cast(espace.concurrency()); + } + + template + static void get_function_pointer(typename TaskType::function_type &ptr, + typename TaskType::destroy_type &dtor) { + ptr = TaskType::apply; + dtor = TaskType::destroy; + } + +private: + const scheduler_type *scheduler; +}; + +template +class TaskQueueSpecializationConstrained< + Scheduler, typename std::enable_if< + std::is_same::value>::type> { +public: + using execution_space = Kokkos::Experimental::HPX; + using scheduler_type = Scheduler; + using member_type = + TaskTeamMemberAdapter; + using memory_space = Kokkos::HostSpace; + + static void + iff_single_thread_recursive_execute(scheduler_type const &scheduler) { + using task_base_type = typename scheduler_type::task_base; + using queue_type = typename scheduler_type::queue_type; + + if (1 == Kokkos::Experimental::HPX::concurrency()) { + task_base_type *const end = (task_base_type *)task_base_type::EndTag; + task_base_type *task = end; + + HPXTeamMember member(TeamPolicyInternal( + Kokkos::Experimental::HPX(), 1, 1), + 0, 0, nullptr, 0); + member_type single_exec(scheduler, member); + + do { + task = end; + + // Loop by priority and then type + for (int i = 0; i < queue_type::NumQueue && end == task; ++i) { + for (int j = 0; j < 2 && end == task; ++j) { + task = + queue_type::pop_ready_task(&scheduler.m_queue->m_ready[i][j]); + } + } + + if (end == task) + break; + + (*task->m_apply)(task, &single_exec); + + scheduler.m_queue->complete(task); + + } while (true); + } + } + + static void execute(scheduler_type const &scheduler) { + // NOTE: We create an instance so that we can use dispatch_execute_task. + // This is not necessarily the most efficient, but can be improved later. + TaskQueueSpecializationConstrained task_queue; + task_queue.scheduler = &scheduler; + Kokkos::Impl::dispatch_execute_task(&task_queue); + Kokkos::Experimental::HPX().fence(); + } + + // Must provide task queue execution function + void execute_task() const { + using hpx::apply; + using hpx::lcos::local::counting_semaphore; + using task_base_type = typename scheduler_type::task_base; + using queue_type = typename scheduler_type::queue_type; + + const int num_worker_threads = Kokkos::Experimental::HPX::concurrency(); + static task_base_type *const end = (task_base_type *)task_base_type::EndTag; + constexpr task_base_type *no_more_tasks_sentinel = nullptr; + + thread_buffer &buffer = Kokkos::Experimental::HPX::impl_get_buffer(); + buffer.resize(num_worker_threads, 512); + + auto &queue = scheduler->queue(); + queue.initialize_team_queues(num_worker_threads); + + counting_semaphore sem(0); + + for (int thread = 0; thread < num_worker_threads; ++thread) { + apply([this, &sem, &buffer, num_worker_threads, thread]() { + // NOTE: This implementation has been simplified based on the assumption + // that team_size = 1. The HPX backend currently only supports a team + // size of 1. + std::size_t t = Kokkos::Experimental::HPX::impl_hardware_thread_id(); + + buffer.get(Kokkos::Experimental::HPX::impl_hardware_thread_id()); + HPXTeamMember member( + TeamPolicyInternal( + Kokkos::Experimental::HPX(), num_worker_threads, 1), + 0, t, buffer.get(t), 512); + + member_type single_exec(*scheduler, member); + member_type &team_exec = single_exec; + + auto &team_queue = team_exec.scheduler().queue(); + task_base_type *task = no_more_tasks_sentinel; + + do { + if (task != no_more_tasks_sentinel && task != end) { + team_queue.complete(task); + } + + if (*((volatile int *)&team_queue.m_ready_count) > 0) { + task = end; + for (int i = 0; i < queue_type::NumQueue && end == task; ++i) { + for (int j = 0; j < 2 && end == task; ++j) { + task = queue_type::pop_ready_task(&team_queue.m_ready[i][j]); + } + } + } else { + task = team_queue.attempt_to_steal_task(); + } + + if (task != no_more_tasks_sentinel && task != end) { + (*task->m_apply)(task, &single_exec); + } + } while (task != no_more_tasks_sentinel); + + sem.signal(1); + }); + } + + sem.wait(num_worker_threads); + } + + template + static void get_function_pointer(typename TaskType::function_type &ptr, + typename TaskType::destroy_type &dtor) { + ptr = TaskType::apply; + dtor = TaskType::destroy; + } + +private: + const scheduler_type *scheduler; +}; + +extern template class TaskQueue< + Kokkos::Experimental::HPX, + typename Kokkos::Experimental::HPX::memory_space>; + +} // namespace Impl +} // namespace Kokkos + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ +#endif /* #ifndef KOKKOS_HPX_TASK_HPP */ diff --git a/lib/kokkos/core/src/HPX/Kokkos_HPX_ViewCopyETIAvail.hpp b/lib/kokkos/core/src/HPX/Kokkos_HPX_ViewCopyETIAvail.hpp new file mode 100644 index 0000000000..bbc1b33bf9 --- /dev/null +++ b/lib/kokkos/core/src/HPX/Kokkos_HPX_ViewCopyETIAvail.hpp @@ -0,0 +1,57 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_HPX_VIEWETIAVAIL_HPP +#define KOKKOS_HPX_VIEWETIAVAIL_HPP + +namespace Kokkos { +namespace Impl { +#define KOKKOS_IMPL_VIEWCOPY_ETI_AVAIL_EXECSPACE Kokkos::Experimental::HPX + +#include + +#undef KOKKOS_IMPL_VIEWCOPY_ETI_AVAIL_EXECSPACE +} +} +#endif + diff --git a/lib/kokkos/core/src/HPX/Kokkos_HPX_ViewCopyETIDecl.hpp b/lib/kokkos/core/src/HPX/Kokkos_HPX_ViewCopyETIDecl.hpp new file mode 100644 index 0000000000..aa1c2f1518 --- /dev/null +++ b/lib/kokkos/core/src/HPX/Kokkos_HPX_ViewCopyETIDecl.hpp @@ -0,0 +1,57 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_HPX_VIEWETIDECL_HPP +#define KOKKOS_HPX_VIEWETIDECL_HPP + +namespace Kokkos { +namespace Impl { +#define KOKKOS_IMPL_VIEWCOPY_ETI_AVAIL_EXECSPACE Kokkos::Experimental::HPX + +#include + +#undef KOKKOS_IMPL_VIEWCOPY_ETI_AVAIL_EXECSPACE +} +} +#endif + diff --git a/lib/kokkos/core/src/HPX/Kokkos_HPX_WorkGraphPolicy.hpp b/lib/kokkos/core/src/HPX/Kokkos_HPX_WorkGraphPolicy.hpp new file mode 100644 index 0000000000..4dd28dd994 --- /dev/null +++ b/lib/kokkos/core/src/HPX/Kokkos_HPX_WorkGraphPolicy.hpp @@ -0,0 +1,116 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_HPX_WORKGRAPHPOLICY_HPP +#define KOKKOS_HPX_WORKGRAPHPOLICY_HPP + +#include +#include + +namespace Kokkos { +namespace Impl { + +template +class ParallelFor, + Kokkos::Experimental::HPX> { +private: + using Policy = Kokkos::WorkGraphPolicy; + using WorkTag = typename Policy::work_tag; + + Policy m_policy; + FunctorType m_functor; + + template + typename std::enable_if::value>::type + execute_functor(const std::int32_t w) const noexcept { + m_functor(w); + } + + template + typename std::enable_if::value>::type + execute_functor(const std::int32_t w) const noexcept { + const TagType t{}; + m_functor(t, w); + } + +public: + void execute() const { + dispatch_execute_task(this); + Kokkos::Experimental::HPX().fence(); + } + + void execute_task() const { + const int num_worker_threads = Kokkos::Experimental::HPX::concurrency(); + + using hpx::apply; + using hpx::lcos::local::counting_semaphore; + + counting_semaphore sem(0); + + for (int thread = 0; thread < num_worker_threads; ++thread) { + apply([this, &sem]() { + std::int32_t w = m_policy.pop_work(); + while (w != Policy::COMPLETED_TOKEN) { + if (w != Policy::END_TOKEN) { + execute_functor(w); + m_policy.completed_work(w); + } + + w = m_policy.pop_work(); + } + + sem.signal(1); + }); + } + + sem.wait(num_worker_threads); + } + + inline ParallelFor(const FunctorType &arg_functor, const Policy &arg_policy) + : m_policy(arg_policy), m_functor(arg_functor) {} +}; + +} // namespace Impl +} // namespace Kokkos + +#endif /* #define KOKKOS_HPX_WORKGRAPHPOLICY_HPP */ diff --git a/lib/kokkos/core/src/KokkosExp_MDRangePolicy.hpp b/lib/kokkos/core/src/KokkosExp_MDRangePolicy.hpp index fb0d6cde84..1972aa485b 100644 --- a/lib/kokkos/core/src/KokkosExp_MDRangePolicy.hpp +++ b/lib/kokkos/core/src/KokkosExp_MDRangePolicy.hpp @@ -125,6 +125,8 @@ struct MDRangePolicy using traits = Kokkos::Impl::PolicyTraits; using range_policy = RangePolicy; + typename traits::execution_space m_space; + using impl_range_policy = RangePolicy< typename traits::execution_space , typename traits::schedule_type , typename traits::index_type @@ -132,6 +134,9 @@ struct MDRangePolicy typedef MDRangePolicy execution_policy; // needed for is_execution_space interrogation + template + friend struct MDRangePolicy; + static_assert( !std::is_same::value , "Kokkos Error: MD iteration pattern not defined" ); @@ -192,13 +197,54 @@ struct MDRangePolicy static constexpr int Right = static_cast( Iterate::Right ); static constexpr int Left = static_cast( Iterate::Left ); + KOKKOS_INLINE_FUNCTION const typename traits::execution_space & space() const { return m_space ; } + template < typename LT , typename UT , typename TT = array_index_type > + MDRangePolicy(std::initializer_list const& lower, std::initializer_list const& upper, std::initializer_list const& tile = {} ) + : m_space() { + init(lower, upper, tile); + } + + template < typename LT , typename UT , typename TT = array_index_type > + MDRangePolicy(const typename traits::execution_space & work_space, + std::initializer_list const& lower, std::initializer_list const& upper, std::initializer_list const& tile = {} ) + : m_space( work_space ) { + init(lower, upper, tile); + } + MDRangePolicy( point_type const& lower, point_type const& upper, tile_type const& tile = tile_type{} ) - : m_lower(lower) + : m_space() + , m_lower(lower) , m_upper(upper) , m_tile(tile) , m_num_tiles(1) - , m_prod_tile_dims(1) - { + , m_prod_tile_dims(1) { + init(); + } + + MDRangePolicy( const typename traits::execution_space & work_space, + point_type const& lower, point_type const& upper, tile_type const& tile = tile_type{} ) + : m_space( work_space ) + , m_lower(lower) + , m_upper(upper) + , m_tile(tile) + , m_num_tiles(1) + , m_prod_tile_dims(1) { + init(); + } + + template + MDRangePolicy( const MDRangePolicy p ): + m_space(p.m_space), + m_lower(p.m_lower), + m_upper(p.m_upper), + m_tile(p.m_tile), + m_tile_end(p.m_tile_end), + m_num_tiles(p.m_num_tiles), + m_prod_tile_dims(p.m_prod_tile_dims) {} + +private: + + void init() { // Host if ( true #if defined(KOKKOS_ENABLE_CUDA) @@ -211,7 +257,7 @@ struct MDRangePolicy { index_type span; for (int i=0; i 0)) ) @@ -311,11 +357,9 @@ struct MDRangePolicy #endif } - template < typename LT , typename UT , typename TT = array_index_type > - MDRangePolicy( std::initializer_list const& lower, std::initializer_list const& upper, std::initializer_list const& tile = {} ) + void init( std::initializer_list const& lower, std::initializer_list const& upper, std::initializer_list const& tile = {} ) { - if(static_cast(m_lower.size()) != rank || static_cast(m_upper.size()) != rank) Kokkos::abort("MDRangePolicy: Constructor initializer lists have wrong size"); @@ -589,5 +633,26 @@ void md_parallel_reduce( const std::string& str } } // namespace Kokkos::Experimental #endif +namespace Kokkos { +namespace Experimental { +namespace Impl { + +template +struct PolicyPropertyAdaptor,MDRangePolicy> { + typedef MDRangePolicy policy_in_t; + typedef MDRangePolicy> policy_out_t; +}; + +} +} +} + + #endif //KOKKOS_CORE_EXP_MD_RANGE_POLICY_HPP diff --git a/lib/kokkos/core/src/Kokkos_Atomic.hpp b/lib/kokkos/core/src/Kokkos_Atomic.hpp index cf0f25969d..c2268bd35f 100644 --- a/lib/kokkos/core/src/Kokkos_Atomic.hpp +++ b/lib/kokkos/core/src/Kokkos_Atomic.hpp @@ -90,6 +90,7 @@ #if ! defined( KOKKOS_ENABLE_GNU_ATOMICS ) && \ ! defined( KOKKOS_ENABLE_INTEL_ATOMICS ) && \ ! defined( KOKKOS_ENABLE_OPENMP_ATOMICS ) && \ + ! defined( KOKKOS_ENABLE_STD_ATOMICS ) && \ ! defined( KOKKOS_ENABLE_SERIAL_ATOMICS ) // Compiling for non-Cuda atomic implementation has not been pre-selected. @@ -168,6 +169,12 @@ const char * atomic_query_version() } // namespace Kokkos +//---------------------------------------------------------------------------- +// Atomic Memory Orders +// +// Implements Strongly-typed analogs of C++ standard memory orders +#include "impl/Kokkos_Atomic_Memory_Order.hpp" + #if defined( KOKKOS_ENABLE_ROCM ) namespace Kokkos { namespace Impl { @@ -287,6 +294,14 @@ void unlock_address_rocm_space(void* ptr); #ifndef _WIN32 #include "impl/Kokkos_Atomic_Generic.hpp" #endif + +//---------------------------------------------------------------------------- +// Provide atomic loads and stores with memory order semantics + +#include "impl/Kokkos_Atomic_Load.hpp" +#include "impl/Kokkos_Atomic_Store.hpp" + + //---------------------------------------------------------------------------- // This atomic-style macro should be an inlined function, not a macro diff --git a/lib/kokkos/core/src/Kokkos_Complex.hpp b/lib/kokkos/core/src/Kokkos_Complex.hpp index 08cbba3b31..a3ada5d55e 100644 --- a/lib/kokkos/core/src/Kokkos_Complex.hpp +++ b/lib/kokkos/core/src/Kokkos_Complex.hpp @@ -631,8 +631,10 @@ RealType real (const complex& x) { template KOKKOS_INLINE_FUNCTION RealType abs (const complex& x) { - // FIXME (mfh 31 Oct 2014) Scale to avoid unwarranted overflow. - return std::sqrt (real (x) * real (x) + imag (x) * imag (x)); +#ifndef __CUDA_ARCH__ + using std::hypot; +#endif + return hypot(x.real(),x.imag()); } //! Power of a complex number diff --git a/lib/kokkos/core/src/Kokkos_Concepts.hpp b/lib/kokkos/core/src/Kokkos_Concepts.hpp index 117469b0a2..98ae141de4 100644 --- a/lib/kokkos/core/src/Kokkos_Concepts.hpp +++ b/lib/kokkos/core/src/Kokkos_Concepts.hpp @@ -79,6 +79,45 @@ struct IndexType using type = T; }; +namespace Experimental { + struct WorkItemProperty { + template + struct ImplWorkItemProperty { + static const unsigned value = Property; + using work_item_property = ImplWorkItemProperty; + }; + + constexpr static const ImplWorkItemProperty<0> None = ImplWorkItemProperty<0>(); + constexpr static const ImplWorkItemProperty<1> HintLightWeight = ImplWorkItemProperty<1>(); + constexpr static const ImplWorkItemProperty<2> HintHeavyWeight = ImplWorkItemProperty<2>(); + constexpr static const ImplWorkItemProperty<4> HintRegular = ImplWorkItemProperty<4>(); + constexpr static const ImplWorkItemProperty<8> HintIrregular = ImplWorkItemProperty<8>(); + typedef ImplWorkItemProperty<0> None_t; + typedef ImplWorkItemProperty<1> HintLightWeight_t; + typedef ImplWorkItemProperty<2> HintHeavyWeight_t; + typedef ImplWorkItemProperty<4> HintRegular_t; + typedef ImplWorkItemProperty<8> HintIrregular_t; + }; + +template +inline constexpr WorkItemProperty::ImplWorkItemProperty operator | + (WorkItemProperty::ImplWorkItemProperty, WorkItemProperty::ImplWorkItemProperty) { + return WorkItemProperty::ImplWorkItemProperty(); +} + +template +inline constexpr WorkItemProperty::ImplWorkItemProperty operator & + (WorkItemProperty::ImplWorkItemProperty, WorkItemProperty::ImplWorkItemProperty) { + return WorkItemProperty::ImplWorkItemProperty(); +} + +template +inline constexpr bool operator == (WorkItemProperty::ImplWorkItemProperty, WorkItemProperty::ImplWorkItemProperty) { + return pv1 == pv2; +} + +} + /**\brief Specify Launch Bounds for CUDA execution. * * If no launch bounds specified then do not set launch bounds. @@ -105,9 +144,13 @@ namespace Kokkos { template< typename T > struct is_ ## CONCEPT { \ private: \ template< typename , typename = std::true_type > struct have : std::false_type {}; \ - template< typename U > struct have::type, \ - typename std::remove_cv::type \ + template< typename U > struct have::type, \ + typename std::remove_cv::type \ + >::type> : std::true_type {}; \ + template< typename U > struct have::type, \ + typename std::remove_cv::type \ >::type> : std::true_type {}; \ public: \ enum { value = is_ ## CONCEPT::template have::value }; \ @@ -121,6 +164,9 @@ KOKKOS_IMPL_IS_CONCEPT( execution_space ) KOKKOS_IMPL_IS_CONCEPT( execution_policy ) KOKKOS_IMPL_IS_CONCEPT( array_layout ) KOKKOS_IMPL_IS_CONCEPT( reducer ) +namespace Experimental { +KOKKOS_IMPL_IS_CONCEPT( work_item_property ) +} namespace Impl { @@ -138,6 +184,8 @@ KOKKOS_IMPL_IS_CONCEPT( iteration_pattern ) KOKKOS_IMPL_IS_CONCEPT( schedule_type ) KOKKOS_IMPL_IS_CONCEPT( index_type ) KOKKOS_IMPL_IS_CONCEPT( launch_bounds ) +KOKKOS_IMPL_IS_CONCEPT( thread_team_member ) +KOKKOS_IMPL_IS_CONCEPT( host_thread_team_member ) } diff --git a/lib/kokkos/core/src/Kokkos_CopyViews.hpp b/lib/kokkos/core/src/Kokkos_CopyViews.hpp index 31605c9d39..f919fdb755 100644 --- a/lib/kokkos/core/src/Kokkos_CopyViews.hpp +++ b/lib/kokkos/core/src/Kokkos_CopyViews.hpp @@ -186,9 +186,9 @@ struct ViewFill typedef Kokkos::RangePolicy> policy_type; ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_):a(a_),val(val_) { - ExecSpace::fence(); + ExecSpace().fence(); Kokkos::parallel_for("Kokkos::ViewFill-1D",policy_type(0,a.extent(0)),*this); - ExecSpace::fence(); + ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -206,10 +206,10 @@ struct ViewFill typedef Kokkos::MDRangePolicy> policy_type; ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_):a(a_),val(val_) { - ExecSpace::fence(); + ExecSpace().fence(); Kokkos::parallel_for("Kokkos::ViewFill-2D", policy_type({0,0},{a.extent(0),a.extent(1)}),*this); - ExecSpace::fence(); + ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -227,10 +227,10 @@ struct ViewFill typedef Kokkos::MDRangePolicy> policy_type; ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_):a(a_),val(val_) { - ExecSpace::fence(); + ExecSpace().fence(); Kokkos::parallel_for("Kokkos::ViewFill-3D", policy_type({0,0,0},{a.extent(0),a.extent(1),a.extent(2)}),*this); - ExecSpace::fence(); + ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -248,10 +248,10 @@ struct ViewFill typedef Kokkos::MDRangePolicy> policy_type; ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_):a(a_),val(val_) { - ExecSpace::fence(); + ExecSpace().fence(); Kokkos::parallel_for("Kokkos::ViewFill-4D", policy_type({0,0,0,0},{a.extent(0),a.extent(1),a.extent(2),a.extent(3)}),*this); - ExecSpace::fence(); + ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -269,10 +269,10 @@ struct ViewFill typedef Kokkos::MDRangePolicy> policy_type; ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_):a(a_),val(val_) { - ExecSpace::fence(); + ExecSpace().fence(); Kokkos::parallel_for("Kokkos::ViewFill-5D", policy_type({0,0,0,0,0},{a.extent(0),a.extent(1),a.extent(2),a.extent(3),a.extent(4)}),*this); - ExecSpace::fence(); + ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -290,10 +290,10 @@ struct ViewFill typedef Kokkos::MDRangePolicy> policy_type; ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_):a(a_),val(val_) { - ExecSpace::fence(); + ExecSpace().fence(); Kokkos::parallel_for("Kokkos::ViewFill-6D", policy_type({0,0,0,0,0,0},{a.extent(0),a.extent(1),a.extent(2),a.extent(3),a.extent(4),a.extent(5)}),*this); - ExecSpace::fence(); + ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -311,11 +311,11 @@ struct ViewFill typedef Kokkos::MDRangePolicy> policy_type; ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_):a(a_),val(val_) { - ExecSpace::fence(); + ExecSpace().fence(); Kokkos::parallel_for("Kokkos::ViewFill-7D", policy_type({0,0,0,0,0,0},{a.extent(0),a.extent(1),a.extent(2),a.extent(3), a.extent(5),a.extent(6)}),*this); - ExecSpace::fence(); + ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -335,11 +335,11 @@ struct ViewFill typedef Kokkos::MDRangePolicy> policy_type; ViewFill(const ViewType& a_, typename ViewType::const_value_type& val_):a(a_),val(val_) { - ExecSpace::fence(); + ExecSpace().fence(); Kokkos::parallel_for("Kokkos::ViewFill-8D", policy_type({0,0,0,0,0,0},{a.extent(0),a.extent(1),a.extent(3), a.extent(5),a.extent(6),a.extent(7)}),*this); - ExecSpace::fence(); + ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -437,10 +437,10 @@ struct ViewCopy> policy_type; ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_):a(a_),b(b_) { - ExecSpace::fence(); + ExecSpace().fence(); Kokkos::parallel_for("Kokkos::ViewCopy-1D", policy_type(0,a.extent(0)),*this); - ExecSpace::fence(); + ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -459,10 +459,10 @@ struct ViewCopy> policy_type; ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_):a(a_),b(b_) { - ExecSpace::fence(); + ExecSpace().fence(); Kokkos::parallel_for("Kokkos::ViewCopy-2D", policy_type({0,0},{a.extent(0),a.extent(1)}),*this); - ExecSpace::fence(); + ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -482,10 +482,10 @@ struct ViewCopy> policy_type; ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_):a(a_),b(b_) { - ExecSpace::fence(); + ExecSpace().fence(); Kokkos::parallel_for("Kokkos::ViewCopy-3D", policy_type({0,0,0},{a.extent(0),a.extent(1),a.extent(2)}),*this); - ExecSpace::fence(); + ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -505,11 +505,11 @@ struct ViewCopy> policy_type; ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_):a(a_),b(b_) { - ExecSpace::fence(); + ExecSpace().fence(); Kokkos::parallel_for("Kokkos::ViewCopy-4D", policy_type({0,0,0,0},{a.extent(0),a.extent(1),a.extent(2), a.extent(3)}),*this); - ExecSpace::fence(); + ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -530,11 +530,11 @@ struct ViewCopy> policy_type; ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_):a(a_),b(b_) { - ExecSpace::fence(); + ExecSpace().fence(); Kokkos::parallel_for("Kokkos::ViewCopy-5D", policy_type({0,0,0,0,0},{a.extent(0),a.extent(1),a.extent(2), a.extent(3),a.extent(4)}),*this); - ExecSpace::fence(); + ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -555,11 +555,11 @@ struct ViewCopy> policy_type; ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_):a(a_),b(b_) { - ExecSpace::fence(); + ExecSpace().fence(); Kokkos::parallel_for("Kokkos::ViewCopy-6D", policy_type({0,0,0,0,0,0},{a.extent(0),a.extent(1),a.extent(2), a.extent(3),a.extent(4),a.extent(5)}),*this); - ExecSpace::fence(); + ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -581,11 +581,11 @@ struct ViewCopy> policy_type; ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_):a(a_),b(b_) { - ExecSpace::fence(); + ExecSpace().fence(); Kokkos::parallel_for("Kokkos::ViewCopy-7D", policy_type({0,0,0,0,0,0},{a.extent(0),a.extent(1),a.extent(3), a.extent(4),a.extent(5),a.extent(6)}),*this); - ExecSpace::fence(); + ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -607,11 +607,11 @@ struct ViewCopy> policy_type; ViewCopy(const ViewTypeA& a_, const ViewTypeB& b_):a(a_),b(b_) { - ExecSpace::fence(); + ExecSpace().fence(); Kokkos::parallel_for("Kokkos::ViewCopy-8D", policy_type({0,0,0,0,0,0},{a.extent(0),a.extent(1),a.extent(3), a.extent(5),a.extent(6),a.extent(7)}),*this); - ExecSpace::fence(); + ExecSpace().fence(); } KOKKOS_INLINE_FUNCTION @@ -1538,6 +1538,779 @@ void deep_copy } } +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- +namespace Experimental { +/** \brief A local deep copy between views of the default specialization, compatible type, + * same non-zero rank. + */ +template< class TeamType, class DT , class ... DP , class ST , class ... SP > +void KOKKOS_INLINE_FUNCTION local_deep_copy_contiguous(const TeamType& team, const View & dst, const View & src) { + Kokkos::parallel_for(Kokkos::TeamThreadRange(team, src.span()), [&] (const int& i) { + dst.data()[i] = src.data()[i]; + }); +} +//---------------------------------------------------------------------------- +template< class DT , class ... DP , class ST , class ... SP > +void KOKKOS_INLINE_FUNCTION local_deep_copy_contiguous(const View & dst, const View & src) { + + for(size_t i=0;i +void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View & dst, + const View & src, + typename std::enable_if<( unsigned(ViewTraits::rank) == 1 && + unsigned(ViewTraits::rank) == 1 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + const size_t N = dst.extent(0); + + team.team_barrier(); + Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) { + dst(i) = src(i); + }); + team.team_barrier(); +} +//---------------------------------------------------------------------------- +template< class TeamType, class DT , class ... DP , class ST , class ... SP > +void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View & dst, + const View & src, + typename std::enable_if<( unsigned(ViewTraits::rank) == 2 && + unsigned(ViewTraits::rank) == 2 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + const size_t N = dst.extent(0)*dst.extent(1); + + if ( dst.span_is_contiguous() && src.span_is_contiguous() ) { + team.team_barrier(); + local_deep_copy_contiguous(team,dst,src); + team.team_barrier(); + } else { + team.team_barrier(); + Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) { + int i0 = i%dst.extent(0); + int i1 = i/dst.extent(0); + dst(i0,i1) = src(i0,i1); + }); + team.team_barrier(); + } +} +//---------------------------------------------------------------------------- +template< class TeamType, class DT , class ... DP , class ST , class ... SP > +void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View & dst, + const View & src, + typename std::enable_if<( unsigned(ViewTraits::rank) == 3 && + unsigned(ViewTraits::rank) == 3 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + const size_t N = dst.extent(0)*dst.extent(1)*dst.extent(2); + + if ( dst.span_is_contiguous() && src.span_is_contiguous() ) { + team.team_barrier(); + local_deep_copy_contiguous(team,dst,src); + team.team_barrier(); + } else { + team.team_barrier(); + Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) { + int i0 = i%dst.extent(0); + int itmp = i/dst.extent(0); + int i1 = itmp%dst.extent(1); + int i2 = itmp/dst.extent(1); + dst(i0,i1,i2) = src(i0,i1,i2); + }); + team.team_barrier(); + } +} +//---------------------------------------------------------------------------- +template< class TeamType, class DT , class ... DP , class ST , class ... SP > +void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View & dst, + const View & src, + typename std::enable_if<( unsigned(ViewTraits::rank) == 4 && + unsigned(ViewTraits::rank) == 4 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + const size_t N = dst.extent(0)*dst.extent(1)*dst.extent(2)*dst.extent(3); + + if ( dst.span_is_contiguous() && src.span_is_contiguous() ) { + team.team_barrier(); + local_deep_copy_contiguous(team,dst,src); + team.team_barrier(); + } else { + team.team_barrier(); + Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) { + int i0 = i%dst.extent(0); + int itmp = i/dst.extent(0); + int i1 = itmp%dst.extent(1); + itmp = itmp/dst.extent(1); + int i2 = itmp%dst.extent(2); + int i3 = itmp/dst.extent(2); + dst(i0,i1,i2,i3) = src(i0,i1,i2,i3); + }); + team.team_barrier(); + } +} +//---------------------------------------------------------------------------- +template< class TeamType, class DT , class ... DP , class ST , class ... SP > +void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View & dst, + const View & src, + typename std::enable_if<( unsigned(ViewTraits::rank) == 5 && + unsigned(ViewTraits::rank) == 5 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + const size_t N = dst.extent(0)*dst.extent(1)*dst.extent(2)*dst.extent(3)*dst.extent(4); + + if ( dst.span_is_contiguous() && src.span_is_contiguous() ) { + team.team_barrier(); + local_deep_copy_contiguous(team,dst,src); + team.team_barrier(); + } else { + team.team_barrier(); + Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) { + int i0 = i%dst.extent(0); + int itmp = i/dst.extent(0); + int i1 = itmp%dst.extent(1); + itmp = itmp/dst.extent(1); + int i2 = itmp%dst.extent(2); + itmp = itmp/dst.extent(2); + int i3 = itmp%dst.extent(3); + int i4 = itmp/dst.extent(3); + dst(i0,i1,i2,i3,i4) = src(i0,i1,i2,i3,i4); + }); + team.team_barrier(); + } +} +//---------------------------------------------------------------------------- +template< class TeamType, class DT , class ... DP , class ST , class ... SP > +void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View & dst, + const View & src, + typename std::enable_if<( unsigned(ViewTraits::rank) == 6 && + unsigned(ViewTraits::rank) == 6 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + const size_t N = dst.extent(0)*dst.extent(1)*dst.extent(2)*dst.extent(3)*dst.extent(4)*dst.extent(5); + + if ( dst.span_is_contiguous() && src.span_is_contiguous() ) { + team.team_barrier(); + local_deep_copy_contiguous(team,dst,src); + team.team_barrier(); + } else { + team.team_barrier(); + Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) { + int i0 = i%dst.extent(0); + int itmp = i/dst.extent(0); + int i1 = itmp%dst.extent(1); + itmp = itmp/dst.extent(1); + int i2 = itmp%dst.extent(2); + itmp = itmp/dst.extent(2); + int i3 = itmp%dst.extent(3); + itmp = itmp/dst.extent(3); + int i4 = itmp%dst.extent(4); + int i5 = itmp/dst.extent(4); + dst(i0,i1,i2,i3,i4,i5) = src(i0,i1,i2,i3,i4,i5); + }); + team.team_barrier(); + } +} +//---------------------------------------------------------------------------- +template< class TeamType, class DT , class ... DP , class ST , class ... SP > +void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View & dst, + const View & src, + typename std::enable_if<( unsigned(ViewTraits::rank) == 7 && + unsigned(ViewTraits::rank) == 7 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + const size_t N = dst.extent(0)*dst.extent(1)*dst.extent(2)*dst.extent(3)*dst.extent(4)*dst.extent(5)*dst.extent(6); + + if ( dst.span_is_contiguous() && src.span_is_contiguous() ) { + team.team_barrier(); + local_deep_copy_contiguous(team,dst,src); + team.team_barrier(); + } else { + team.team_barrier(); + Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) { + int i0 = i%dst.extent(0); + int itmp = i/dst.extent(0); + int i1 = itmp%dst.extent(1); + itmp = itmp/dst.extent(1); + int i2 = itmp%dst.extent(2); + itmp = itmp/dst.extent(2); + int i3 = itmp%dst.extent(3); + itmp = itmp/dst.extent(3); + int i4 = itmp%dst.extent(4); + itmp = itmp/dst.extent(4); + int i5 = itmp%dst.extent(5); + int i6 = itmp/dst.extent(5); + dst(i0,i1,i2,i3,i4,i5,i6) = src(i0,i1,i2,i3,i4,i5,i6); + }); + team.team_barrier(); + } +} +//---------------------------------------------------------------------------- +template< class DT , class ... DP , class ST , class ... SP > +void KOKKOS_INLINE_FUNCTION local_deep_copy (const View & dst, + const View & src, + typename std::enable_if<( unsigned(ViewTraits::rank) == 1 && + unsigned(ViewTraits::rank) == 1 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + const size_t N = dst.extent(0); + + + for(size_t i=0;i +void KOKKOS_INLINE_FUNCTION local_deep_copy (const View & dst, + const View & src, + typename std::enable_if<( unsigned(ViewTraits::rank) == 2 && + unsigned(ViewTraits::rank) == 2 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + if ( dst.span_is_contiguous() && src.span_is_contiguous() ) { + local_deep_copy_contiguous(dst,src); + } else { + + for(size_t i0=0;i0 +void KOKKOS_INLINE_FUNCTION local_deep_copy (const View & dst, + const View & src, + typename std::enable_if<( unsigned(ViewTraits::rank) == 3 && + unsigned(ViewTraits::rank) == 3 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + if ( dst.span_is_contiguous() && src.span_is_contiguous() ) { + local_deep_copy_contiguous(dst,src); + } else { + + for(size_t i0=0;i0 +void KOKKOS_INLINE_FUNCTION local_deep_copy (const View & dst, + const View & src, + typename std::enable_if<( unsigned(ViewTraits::rank) == 4 && + unsigned(ViewTraits::rank) == 4 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + if ( dst.span_is_contiguous() && src.span_is_contiguous() ) { + local_deep_copy_contiguous(dst,src); + } else { + + for(size_t i0=0;i0 +void KOKKOS_INLINE_FUNCTION local_deep_copy (const View & dst, + const View & src, + typename std::enable_if<( unsigned(ViewTraits::rank) == 5 && + unsigned(ViewTraits::rank) == 5 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + if ( dst.span_is_contiguous() && src.span_is_contiguous() ) { + local_deep_copy_contiguous(dst,src); + } else { + + for(size_t i0=0;i0 +void KOKKOS_INLINE_FUNCTION local_deep_copy (const View & dst, + const View & src, + typename std::enable_if<( unsigned(ViewTraits::rank) == 6 && + unsigned(ViewTraits::rank) == 6 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + if ( dst.span_is_contiguous() && src.span_is_contiguous() ) { + local_deep_copy_contiguous(dst,src); + } else { + + for(size_t i0=0;i0 +void KOKKOS_INLINE_FUNCTION local_deep_copy (const View & dst, + const View & src, + typename std::enable_if<( unsigned(ViewTraits::rank) == 7 && + unsigned(ViewTraits::rank) == 7 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + if ( dst.span_is_contiguous() && src.span_is_contiguous() ) { + local_deep_copy_contiguous(dst,src); + } else { + + for(size_t i0=0;i0 +void KOKKOS_INLINE_FUNCTION local_deep_copy_contiguous(const TeamType& team, const View & dst, typename ViewTraits::const_value_type & value) { + Kokkos::parallel_for(Kokkos::TeamThreadRange(team, dst.span()), [&] (const int& i) { + dst.data()[i] = value; + }); +} +//---------------------------------------------------------------------------- +template< class DT , class ... DP > +void KOKKOS_INLINE_FUNCTION local_deep_copy_contiguous(const View & dst, typename ViewTraits::const_value_type & value) { + + for(size_t i=0;i +void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View & dst, + typename ViewTraits::const_value_type & value, + typename std::enable_if<( unsigned(ViewTraits::rank) == 1 )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + const size_t N = dst.extent(0); + + team.team_barrier(); + Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) { + dst(i) = value; + }); + team.team_barrier(); +} +//---------------------------------------------------------------------------- +template< class TeamType, class DT , class ... DP > +void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View & dst, + typename ViewTraits::const_value_type & value, + typename std::enable_if<( unsigned(ViewTraits::rank) == 2 )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + const size_t N = dst.extent(0)*dst.extent(1); + + if ( dst.span_is_contiguous() ) { + team.team_barrier(); + local_deep_copy_contiguous(team,dst,value); + team.team_barrier(); + } else { + team.team_barrier(); + Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) { + int i0 = i%dst.extent(0); + int i1 = i/dst.extent(0); + dst(i0,i1) = value; + }); + team.team_barrier(); + } +} +//---------------------------------------------------------------------------- +template< class TeamType, class DT , class ... DP > +void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View & dst, + typename ViewTraits::const_value_type & value, + typename std::enable_if<( unsigned(ViewTraits::rank) == 3 )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + const size_t N = dst.extent(0)*dst.extent(1)*dst.extent(2); + + if ( dst.span_is_contiguous() ) { + team.team_barrier(); + local_deep_copy_contiguous(team,dst,value); + team.team_barrier(); + } else { + team.team_barrier(); + Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) { + int i0 = i%dst.extent(0); + int itmp = i/dst.extent(0); + int i1 = itmp%dst.extent(1); + int i2 = itmp/dst.extent(1); + dst(i0,i1,i2) = value; + }); + team.team_barrier(); + } +} +//---------------------------------------------------------------------------- +template< class TeamType, class DT , class ... DP > +void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View & dst, + typename ViewTraits::const_value_type & value, + typename std::enable_if<( unsigned(ViewTraits::rank) == 4 )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + const size_t N = dst.extent(0)*dst.extent(1)*dst.extent(2)*dst.extent(3); + + if ( dst.span_is_contiguous() ) { + team.team_barrier(); + local_deep_copy_contiguous(team,dst,value); + team.team_barrier(); + } else { + team.team_barrier(); + Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) { + int i0 = i%dst.extent(0); + int itmp = i/dst.extent(0); + int i1 = itmp%dst.extent(1); + itmp = itmp/dst.extent(1); + int i2 = itmp%dst.extent(2); + int i3 = itmp/dst.extent(2); + dst(i0,i1,i2,i3) = value; + }); + team.team_barrier(); + } +} +//---------------------------------------------------------------------------- +template< class TeamType, class DT , class ... DP > +void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View & dst, + typename ViewTraits::const_value_type & value, + typename std::enable_if<( unsigned(ViewTraits::rank) == 5 )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + const size_t N = dst.extent(0)*dst.extent(1)*dst.extent(2)*dst.extent(3)*dst.extent(4); + + if ( dst.span_is_contiguous() ) { + team.team_barrier(); + local_deep_copy_contiguous(team,dst,value); + team.team_barrier(); + } else { + team.team_barrier(); + Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) { + int i0 = i%dst.extent(0); + int itmp = i/dst.extent(0); + int i1 = itmp%dst.extent(1); + itmp = itmp/dst.extent(1); + int i2 = itmp%dst.extent(2); + itmp = itmp/dst.extent(2); + int i3 = itmp%dst.extent(3); + int i4 = itmp/dst.extent(3); + dst(i0,i1,i2,i3,i4) = value; + }); + team.team_barrier(); + } +} +//---------------------------------------------------------------------------- +template< class TeamType, class DT , class ... DP > +void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View & dst, + typename ViewTraits::const_value_type & value, + typename std::enable_if<( unsigned(ViewTraits::rank) == 6 )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + const size_t N = dst.extent(0)*dst.extent(1)*dst.extent(2)*dst.extent(3)*dst.extent(4)*dst.extent(5); + + if ( dst.span_is_contiguous() ) { + team.team_barrier(); + local_deep_copy_contiguous(team,dst,value); + team.team_barrier(); + } else { + team.team_barrier(); + Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) { + int i0 = i%dst.extent(0); + int itmp = i/dst.extent(0); + int i1 = itmp%dst.extent(1); + itmp = itmp/dst.extent(1); + int i2 = itmp%dst.extent(2); + itmp = itmp/dst.extent(2); + int i3 = itmp%dst.extent(3); + itmp = itmp/dst.extent(3); + int i4 = itmp%dst.extent(4); + int i5 = itmp/dst.extent(4); + dst(i0,i1,i2,i3,i4,i5) = value; + }); + team.team_barrier(); + } +} +//---------------------------------------------------------------------------- +template< class TeamType, class DT , class ... DP > +void KOKKOS_INLINE_FUNCTION local_deep_copy (const TeamType& team, const View & dst, + typename ViewTraits::const_value_type & value, + typename std::enable_if<( unsigned(ViewTraits::rank) == 7 )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + const size_t N = dst.extent(0)*dst.extent(1)*dst.extent(2)*dst.extent(3)*dst.extent(4)*dst.extent(5)*dst.extent(6); + + if ( dst.span_is_contiguous() ) { + team.team_barrier(); + local_deep_copy_contiguous(team,dst,value); + team.team_barrier(); + } else { + team.team_barrier(); + Kokkos::parallel_for(Kokkos::TeamThreadRange(team, N), [&] (const int& i) { + int i0 = i%dst.extent(0); + int itmp = i/dst.extent(0); + int i1 = itmp%dst.extent(1); + itmp = itmp/dst.extent(1); + int i2 = itmp%dst.extent(2); + itmp = itmp/dst.extent(2); + int i3 = itmp%dst.extent(3); + itmp = itmp/dst.extent(3); + int i4 = itmp%dst.extent(4); + itmp = itmp/dst.extent(4); + int i5 = itmp%dst.extent(5); + int i6 = itmp/dst.extent(5); + dst(i0,i1,i2,i3,i4,i5,i6) = value; + }); + team.team_barrier(); + } +} +//---------------------------------------------------------------------------- +template< class DT , class ... DP > +void KOKKOS_INLINE_FUNCTION local_deep_copy (const View & dst, + typename ViewTraits::const_value_type & value, + typename std::enable_if<( unsigned(ViewTraits::rank) == 1 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + const size_t N = dst.extent(0); + + + for(size_t i=0;i +void KOKKOS_INLINE_FUNCTION local_deep_copy (const View & dst, + typename ViewTraits::const_value_type & value, + typename std::enable_if<( unsigned(ViewTraits::rank) == 2 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + if ( dst.span_is_contiguous() ) { + local_deep_copy_contiguous(dst,value); + } else { + + for(size_t i0=0;i0 +void KOKKOS_INLINE_FUNCTION local_deep_copy (const View & dst, + typename ViewTraits::const_value_type & value, + typename std::enable_if<( unsigned(ViewTraits::rank) == 3 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + if ( dst.span_is_contiguous() ) { + local_deep_copy_contiguous(dst,value); + } else { + + for(size_t i0=0;i0 +void KOKKOS_INLINE_FUNCTION local_deep_copy (const View & dst, + typename ViewTraits::const_value_type & value, + typename std::enable_if<( unsigned(ViewTraits::rank) == 4 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + if ( dst.span_is_contiguous() ) { + local_deep_copy_contiguous(dst,value); + } else { + + for(size_t i0=0;i0 +void KOKKOS_INLINE_FUNCTION local_deep_copy (const View & dst, + typename ViewTraits::const_value_type & value, + typename std::enable_if<( unsigned(ViewTraits::rank) == 5 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + if ( dst.span_is_contiguous() ) { + local_deep_copy_contiguous(dst,value); + } else { + + for(size_t i0=0;i0 +void KOKKOS_INLINE_FUNCTION local_deep_copy (const View & dst, + typename ViewTraits::const_value_type & value, + typename std::enable_if<( unsigned(ViewTraits::rank) == 6 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + if ( dst.span_is_contiguous() ) { + local_deep_copy_contiguous(dst,value); + } else { + + for(size_t i0=0;i0 +void KOKKOS_INLINE_FUNCTION local_deep_copy (const View & dst, + typename ViewTraits::const_value_type & value, + typename std::enable_if<( unsigned(ViewTraits::rank) == 7 + )>::type * = 0 ) +{ + if( dst.data() == nullptr ) { + return; + } + + if ( dst.span_is_contiguous() ) { + local_deep_copy_contiguous(dst,value); + } else { + + for(size_t i0=0;i0::value_type >::value , "deep_copy requires non-const type" ); - ExecSpace::fence(); + ExecSpace().fence(); typedef typename View::uniform_runtime_nomemspace_type ViewTypeUniform; Kokkos::Impl::ViewFill< ViewTypeUniform >( dst , value ); - ExecSpace::fence(); + ExecSpace().fence(); } /** \brief Deep copy into a value in Host memory from a view. */ @@ -2184,6 +2957,25 @@ create_mirror_view_and_copy(const Space& , const Kokkos::View & src deep_copy(mirror, src); return mirror; } + +// Create a mirror view in a new space without initializing (specialization for same space) +template +typename Impl::MirrorViewType::view_type +create_mirror_view(const Space& , const Kokkos::View & src + , Kokkos::Impl::WithoutInitializing_t + , typename std::enable_if::is_same_memspace>::type* = 0 ) { + return src; +} + +// Create a mirror view in a new space without initializing (specialization for different space) +template +typename Impl::MirrorViewType::view_type +create_mirror_view(const Space& , const Kokkos::View & src + , Kokkos::Impl::WithoutInitializing_t + , typename std::enable_if::is_same_memspace>::type* = 0 ) { + using Mirror = typename Impl::MirrorViewType::view_type; + return Mirror(Kokkos::ViewAllocateWithoutInitializing(src.label()), src.layout()); +} } /* namespace Kokkos */ diff --git a/lib/kokkos/core/src/Kokkos_Core.hpp b/lib/kokkos/core/src/Kokkos_Core.hpp index 4d0625ee1b..9fbba0abfa 100644 --- a/lib/kokkos/core/src/Kokkos_Core.hpp +++ b/lib/kokkos/core/src/Kokkos_Core.hpp @@ -66,6 +66,10 @@ #include #endif +#if defined( KOKKOS_ENABLE_HPX ) +#include +#endif + #if defined( KOKKOS_ENABLE_THREADS ) #include #endif @@ -87,6 +91,7 @@ #include #include #include +#include #include diff --git a/lib/kokkos/core/src/Kokkos_Core_fwd.hpp b/lib/kokkos/core/src/Kokkos_Core_fwd.hpp index 150865d0f5..55c6a5494a 100644 --- a/lib/kokkos/core/src/Kokkos_Core_fwd.hpp +++ b/lib/kokkos/core/src/Kokkos_Core_fwd.hpp @@ -100,6 +100,12 @@ class Serial; ///< Execution space main process on CPU. class Qthreads; ///< Execution space with Qthreads back-end. #endif +#if defined( KOKKOS_ENABLE_HPX ) +namespace Experimental { +class HPX; ///< Execution space with HPX back-end. +} +#endif + #if defined( KOKKOS_ENABLE_THREADS ) class Threads; ///< Execution space with pthreads back-end. #endif @@ -156,6 +162,8 @@ namespace Kokkos { typedef Threads DefaultExecutionSpace; //#elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_QTHREADS ) // typedef Qthreads DefaultExecutionSpace; +#elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_HPX ) + typedef Kokkos::Experimental::HPX DefaultExecutionSpace; #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_SERIAL ) typedef Serial DefaultExecutionSpace; #else @@ -176,6 +184,8 @@ namespace Kokkos { typedef Threads DefaultHostExecutionSpace; //#elif defined( KOKKOS_ENABLE_QTHREADS ) // typedef Qthreads DefaultHostExecutionSpace; +#elif defined( KOKKOS_ENABLE_HPX ) + typedef Kokkos::Experimental::HPX DefaultHostExecutionSpace; #elif defined( KOKKOS_ENABLE_SERIAL ) typedef Serial DefaultHostExecutionSpace; #else diff --git a/lib/kokkos/core/src/Kokkos_Crs.hpp b/lib/kokkos/core/src/Kokkos_Crs.hpp index ccc3944d86..8412ced921 100644 --- a/lib/kokkos/core/src/Kokkos_Crs.hpp +++ b/lib/kokkos/core/src/Kokkos_Crs.hpp @@ -187,7 +187,7 @@ class GetCrsTransposeCounts { using closure_type = Kokkos::Impl::ParallelFor; const closure_type closure(*this, policy_type(0, index_type(in.entries.size()))); closure.execute(); - execution_space::fence(); + execution_space().fence(); } }; @@ -266,7 +266,7 @@ class FillCrsTransposeEntries { using closure_type = Kokkos::Impl::ParallelFor; const closure_type closure(*this, policy_type(0, index_type(in.numRows()))); closure.execute(); - execution_space::fence(); + execution_space().fence(); } }; diff --git a/lib/kokkos/core/src/Kokkos_Cuda.hpp b/lib/kokkos/core/src/Kokkos_Cuda.hpp index 726a574961..4eb8ab4d4b 100644 --- a/lib/kokkos/core/src/Kokkos_Cuda.hpp +++ b/lib/kokkos/core/src/Kokkos_Cuda.hpp @@ -52,6 +52,7 @@ #include #include +#include #include #include @@ -67,6 +68,7 @@ namespace Kokkos { namespace Impl { class CudaExec ; +class CudaInternal ; } // namespace Impl } // namespace Kokkos @@ -74,6 +76,23 @@ class CudaExec ; namespace Kokkos { +namespace Impl { + namespace Experimental { + enum class CudaLaunchMechanism:unsigned{Default=0,ConstantMemory=1,GlobalMemory=2,LocalMemory=4}; + + constexpr inline CudaLaunchMechanism operator | (CudaLaunchMechanism p1, CudaLaunchMechanism p2) { + return static_cast(static_cast(p1) | static_cast(p2)); + } + constexpr inline CudaLaunchMechanism operator & (CudaLaunchMechanism p1, CudaLaunchMechanism p2) { + return static_cast(static_cast(p1) & static_cast(p2)); + } + + template + struct CudaDispatchProperties { + CudaLaunchMechanism launch_mechanism = l; + }; + } +} /// \class Cuda /// \brief Kokkos Execution Space that uses CUDA to run on GPUs. /// @@ -153,7 +172,13 @@ public: /// return asynchronously, before the functor completes. This /// method does not return until all dispatched functors on this /// device have completed. + static void impl_static_fence(); + + #ifdef KOKKOS_ENABLE_DEPRECATED_CODE static void fence(); + #else + void fence() const; + #endif /** \brief Return the maximum amount of concurrency. */ static int concurrency(); @@ -165,15 +190,18 @@ public: //-------------------------------------------------- //! \name Cuda space instances + KOKKOS_INLINE_FUNCTION ~Cuda() {} + Cuda(); - explicit Cuda( const int instance_id ); Cuda( Cuda && ) = default ; Cuda( const Cuda & ) = default ; Cuda & operator = ( Cuda && ) = default ; Cuda & operator = ( const Cuda & ) = default ; + Cuda(cudaStream_t stream); + //-------------------------------------------------------------------------- //! \name Device-specific functions //@{ @@ -219,18 +247,18 @@ public: */ static std::vector detect_device_arch(); - cudaStream_t cuda_stream() const { return m_stream ; } - int cuda_device() const { return m_device ; } + cudaStream_t cuda_stream() const; + int cuda_device() const; //@} //-------------------------------------------------------------------------- static const char* name(); + inline Impl::CudaInternal* impl_internal_space_instance() const { return m_space_instance; } private: - int m_device ; - cudaStream_t m_stream ; + Impl::CudaInternal* m_space_instance; }; } // namespace Kokkos @@ -302,7 +330,8 @@ struct VerifyExecutionCanAccessMemorySpace /*--------------------------------------------------------------------------*/ /*--------------------------------------------------------------------------*/ -#include +#include +#include #include #include #include diff --git a/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp b/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp index d4693b43c1..5c85850fda 100644 --- a/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp +++ b/lib/kokkos/core/src/Kokkos_ExecPolicy.hpp @@ -46,12 +46,14 @@ #include #include -#include #include #include #include #include #include +#if defined(KOKKOS_ENABLE_PROFILING) +#include +#endif // KOKKOS_ENABLE_PROFILING //---------------------------------------------------------------------------- @@ -91,8 +93,9 @@ template class RangePolicy : public Impl::PolicyTraits { -private: +public: typedef Impl::PolicyTraits traits; +private: typename traits::execution_space m_space ; typename traits::index_type m_begin ; @@ -100,6 +103,9 @@ private: typename traits::index_type m_granularity ; typename traits::index_type m_granularity_mask ; + template + friend class RangePolicy; + public: //! Tag this class as an execution policy typedef RangePolicy execution_policy; @@ -118,6 +124,15 @@ public: RangePolicy(const RangePolicy&) = default; RangePolicy(RangePolicy&&) = default; + template + RangePolicy(const RangePolicy p) { + m_space = p.m_space; + m_begin = p.m_begin; + m_end = p.m_end; + m_granularity = p.m_granularity; + m_granularity_mask = p.m_granularity_mask; + } + inline RangePolicy() : m_space(), m_begin(0), m_end(0) {} /** \brief Total range */ @@ -523,19 +538,22 @@ class TeamPolicy: public typename Impl::PolicyTraits::execution_space, Properties ...> internal_policy; - typedef Impl::PolicyTraits traits; + template + friend class TeamPolicy; public: + typedef Impl::PolicyTraits traits; + typedef TeamPolicy execution_policy; TeamPolicy& operator = (const TeamPolicy&) = default; /** \brief Construct policy with the given instance of the execution space */ - TeamPolicy( const typename traits::execution_space & , int league_size_request , int team_size_request , int vector_length_request = 1 ) - : internal_policy(typename traits::execution_space(),league_size_request,team_size_request, vector_length_request) {first_arg = false;} + TeamPolicy( const typename traits::execution_space & space_ , int league_size_request , int team_size_request , int vector_length_request = 1 ) + : internal_policy(space_,league_size_request,team_size_request, vector_length_request) {first_arg = false;} - TeamPolicy( const typename traits::execution_space & , int league_size_request , const Kokkos::AUTO_t & , int vector_length_request = 1 ) - : internal_policy(typename traits::execution_space(),league_size_request,Kokkos::AUTO(), vector_length_request) {first_arg = false;} + TeamPolicy( const typename traits::execution_space & space_, int league_size_request , const Kokkos::AUTO_t & , int vector_length_request = 1 ) + : internal_policy(space_,league_size_request,Kokkos::AUTO(), vector_length_request) {first_arg = false;} /** \brief Construct policy with the default instance of the execution space */ TeamPolicy( int league_size_request , int team_size_request , int vector_length_request = 1 ) @@ -618,6 +636,11 @@ public: } #endif + template + TeamPolicy(const TeamPolicy p):internal_policy(p) { + first_arg = p.first_arg; + } + private: bool first_arg; TeamPolicy(const internal_policy& p):internal_policy(p) {first_arg = false;} @@ -754,6 +777,59 @@ public: {} }; +template +struct TeamVectorRangeBoundariesStruct { +private: + + KOKKOS_INLINE_FUNCTION static + iType ibegin( const iType & arg_begin + , const iType & arg_end + , const iType & arg_rank + , const iType & arg_size + ) + { + return arg_begin + ( ( arg_end - arg_begin + arg_size - 1 ) / arg_size ) * arg_rank ; + } + + KOKKOS_INLINE_FUNCTION static + iType iend( const iType & arg_begin + , const iType & arg_end + , const iType & arg_rank + , const iType & arg_size + ) + { + const iType end_ = arg_begin + ( ( arg_end - arg_begin + arg_size - 1 ) / arg_size ) * ( arg_rank + 1 ); + return end_ < arg_end ? end_ : arg_end ; + } + +public: + + typedef iType index_type; + const iType start; + const iType end; + enum {increment = 1}; + const TeamMemberType& thread; + + KOKKOS_INLINE_FUNCTION + TeamVectorRangeBoundariesStruct( const TeamMemberType& arg_thread + , const iType& arg_end + ) + : start( ibegin( 0 , arg_end , arg_thread.team_rank() , arg_thread.team_size() ) ) + , end( iend( 0 , arg_end , arg_thread.team_rank() , arg_thread.team_size() ) ) + , thread( arg_thread ) + {} + + KOKKOS_INLINE_FUNCTION + TeamVectorRangeBoundariesStruct( const TeamMemberType& arg_thread + , const iType& arg_begin + , const iType& arg_end + ) + : start( ibegin( arg_begin , arg_end , arg_thread.team_rank() , arg_thread.team_size() ) ) + , end( iend( arg_begin , arg_end , arg_thread.team_rank() , arg_thread.team_size() ) ) + , thread( arg_thread ) + {} +}; + template struct ThreadVectorRangeBoundariesStruct { typedef iType index_type; @@ -804,10 +880,10 @@ struct VectorSingleStruct { * This policy is used together with a parallel pattern as a nested layer within a kernel launched * with the TeamPolicy. This variant expects a single count. So the range is (0,count]. */ -template -KOKKOS_INLINE_FUNCTION +template +KOKKOS_INLINE_FUNCTION_DELETED Impl::TeamThreadRangeBoundariesStruct -TeamThreadRange( const TeamMemberType&, const iType& count ); +TeamThreadRange( const TeamMemberType&, const iType& count ) = delete; /** \brief Execution policy for parallel work over a threads within a team. * @@ -815,10 +891,32 @@ TeamThreadRange( const TeamMemberType&, const iType& count ); * This policy is used together with a parallel pattern as a nested layer within a kernel launched * with the TeamPolicy. This variant expects a begin and end. So the range is (begin,end]. */ -template -KOKKOS_INLINE_FUNCTION +template +KOKKOS_INLINE_FUNCTION_DELETED Impl::TeamThreadRangeBoundariesStruct::type, TeamMemberType> -TeamThreadRange( const TeamMemberType&, const iType1& begin, const iType2& end ); +TeamThreadRange( const TeamMemberType&, const iType1& begin, const iType2& end ) = delete; + +/** \brief Execution policy for parallel work over a threads within a team. + * + * The range is split over all threads in a team. The Mapping scheme depends on the architecture. + * This policy is used together with a parallel pattern as a nested layer within a kernel launched + * with the TeamPolicy. This variant expects a single count. So the range is (0,count]. + */ +template +KOKKOS_INLINE_FUNCTION_DELETED +Impl::TeamThreadRangeBoundariesStruct +TeamVectorRange( const TeamMemberType&, const iType& count ) = delete; + +/** \brief Execution policy for parallel work over a threads within a team. + * + * The range is split over all threads in a team. The Mapping scheme depends on the architecture. + * This policy is used together with a parallel pattern as a nested layer within a kernel launched + * with the TeamPolicy. This variant expects a begin and end. So the range is (begin,end]. + */ +template +KOKKOS_INLINE_FUNCTION_DELETED +Impl::TeamThreadRangeBoundariesStruct::type, TeamMemberType> +TeamVectorRange( const TeamMemberType&, const iType1& begin, const iType2& end ) = delete; /** \brief Execution policy for a vector parallel loop. * @@ -826,15 +924,15 @@ TeamThreadRange( const TeamMemberType&, const iType1& begin, const iType2& end ) * This policy is used together with a parallel pattern as a nested layer within a kernel launched * with the TeamPolicy. This variant expects a single count. So the range is (0,count]. */ -template -KOKKOS_INLINE_FUNCTION +template +KOKKOS_INLINE_FUNCTION_DELETED Impl::ThreadVectorRangeBoundariesStruct -ThreadVectorRange( const TeamMemberType&, const iType& count ); +ThreadVectorRange( const TeamMemberType&, const iType& count ) = delete; -template -KOKKOS_INLINE_FUNCTION +template +KOKKOS_INLINE_FUNCTION_DELETED Impl::ThreadVectorRangeBoundariesStruct -ThreadVectorRange( const TeamMemberType&, const iType& arg_begin, const iType& arg_end ); +ThreadVectorRange( const TeamMemberType&, const iType& arg_begin, const iType& arg_end ) = delete; #if defined(KOKKOS_ENABLE_PROFILING) namespace Impl { @@ -877,5 +975,44 @@ struct ParallelConstructName { } // namespace Kokkos +namespace Kokkos { +namespace Experimental { + +namespace Impl { + template + struct PolicyPropertyAdaptor; + + template + struct PolicyPropertyAdaptor,RangePolicy> { + typedef RangePolicy policy_in_t; + typedef RangePolicy> policy_out_t; + }; + + template + struct PolicyPropertyAdaptor,TeamPolicy> { + typedef TeamPolicy policy_in_t; + typedef TeamPolicy> policy_out_t; + }; +} + +template +constexpr typename Impl::PolicyPropertyAdaptor,PolicyType>::policy_out_t + require(const PolicyType p, WorkItemProperty::ImplWorkItemProperty

){ + return typename Impl::PolicyPropertyAdaptor,PolicyType>::policy_out_t(p); +} +} //Experimental +} //Kokkos #endif /* #define KOKKOS_EXECPOLICY_HPP */ diff --git a/lib/kokkos/core/src/Kokkos_Extents.hpp b/lib/kokkos/core/src/Kokkos_Extents.hpp new file mode 100644 index 0000000000..c8b9110485 --- /dev/null +++ b/lib/kokkos/core/src/Kokkos_Extents.hpp @@ -0,0 +1,186 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2019) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_KOKKOS_EXTENTS_HPP +#define KOKKOS_KOKKOS_EXTENTS_HPP + +#include + +namespace Kokkos { +namespace Experimental { + +constexpr ptrdiff_t dynamic_extent = -1; + +template +struct Extents { + /* TODO @enhancement flesh this out more */ +}; + +template +struct PrependExtent; + +template +struct PrependExtent< + Extents, NewExtent +> { + using type = Extents; +}; + +template +struct AppendExtent; + +template +struct AppendExtent< + Extents, NewExtent +> { + using type = Extents; +}; + +} // end namespace Experimental + +namespace Impl { + +namespace _parse_view_extents_impl { + +template +struct _all_remaining_extents_dynamic : std::true_type { }; + +template +struct _all_remaining_extents_dynamic + : _all_remaining_extents_dynamic +{ }; + +template +struct _all_remaining_extents_dynamic + : std::false_type +{ }; + +template +struct _parse_impl { + using type = Result; +}; + +// We have to treat the case of int**[x] specially, since it *doesn't* go backwards +template +struct _parse_impl< + T*, Experimental::Extents, + typename std::enable_if<_all_remaining_extents_dynamic::value>::type +> + : _parse_impl< + T, Experimental::Extents + > +{ }; + +// int*(*[x])[y] should still work also (meaning int[][x][][y]) +template +struct _parse_impl< + T*, Experimental::Extents, + typename std::enable_if::value>::type +> +{ + using _next = Kokkos::Experimental::AppendExtent< + typename _parse_impl, void>::type, + Experimental::dynamic_extent + >; + using type = typename _next::type; +}; + +template +struct _parse_impl< + T[N], Experimental::Extents, void +> + : _parse_impl< + T, Experimental::Extents // TODO @pedantic this could be a narrowing cast + > +{ }; + +} // end namespace _parse_view_extents_impl + +template +struct ParseViewExtents { + using type = + typename _parse_view_extents_impl + ::_parse_impl>::type; +}; + +template +struct ApplyExtent +{ + using type = ValueType[Ext]; +}; + +template +struct ApplyExtent +{ + using type = ValueType*; +}; + +template +struct ApplyExtent +{ + using type = typename ApplyExtent::type[N]; +}; + +template +struct ApplyExtent +{ + using type = ValueType*[Ext]; +}; + +template +struct ApplyExtent +{ + using type = typename ApplyExtent::type*; +}; + +template +struct ApplyExtent +{ + using type = typename ApplyExtent::type[N]; +}; + +} // end namespace Impl + +} // end namespace Kokkos + +#endif //KOKKOS_KOKKOS_EXTENTS_HPP diff --git a/lib/kokkos/core/src/Kokkos_Future.hpp b/lib/kokkos/core/src/Kokkos_Future.hpp new file mode 100644 index 0000000000..665ce71cf5 --- /dev/null +++ b/lib/kokkos/core/src/Kokkos_Future.hpp @@ -0,0 +1,567 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_FUTURE_HPP +#define KOKKOS_FUTURE_HPP + +//---------------------------------------------------------------------------- + +#include +#if defined( KOKKOS_ENABLE_TASKDAG ) + +#include +#include +//---------------------------------------------------------------------------- + +#include +#include +#include +#include + +#include // is_space + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { + +// For now, hack this in as a partial specialization +// TODO @tasking @cleanup Make this the "normal" class template and make the old code the specialization +template +class BasicFuture> +{ +public: + + using value_type = ValueType; + using execution_space = ExecutionSpace; + using scheduler_type = SimpleTaskScheduler; + using queue_type = typename scheduler_type::task_queue_type; + + +private: + + template + friend class SimpleTaskScheduler; + template + friend class BasicFuture; + + using task_base_type = typename scheduler_type::task_base_type; + using task_queue_type = typename scheduler_type::task_queue_type; + + using task_queue_traits = typename scheduler_type::task_queue_traits; + using task_scheduling_info_type = typename scheduler_type::task_scheduling_info_type; + + using result_storage_type = + Impl::TaskResultStorage< + ValueType, + Impl::SchedulingInfoStorage< + Impl::RunnableTaskBase, + task_scheduling_info_type + > + >; + + + + OwningRawPtr m_task = nullptr; + + KOKKOS_INLINE_FUNCTION + explicit + BasicFuture(task_base_type* task) + : m_task(task) + { + // Note: reference count starts at 2 to account for initial increment + // TODO @tasking @minor DSH verify reference count here and/or encapsulate starting reference count closer to here + } + +public: + + KOKKOS_INLINE_FUNCTION + BasicFuture() noexcept : m_task(nullptr) { } + + KOKKOS_INLINE_FUNCTION + BasicFuture(BasicFuture&& rhs) noexcept + : m_task(std::move(rhs.m_task)) + { + rhs.m_task = nullptr; + } + + KOKKOS_INLINE_FUNCTION + BasicFuture(BasicFuture const& rhs) + // : m_task(rhs.m_task) + : m_task(nullptr) + { + *static_cast(&m_task) = rhs.m_task; + if(m_task) m_task->increment_reference_count(); + } + + KOKKOS_INLINE_FUNCTION + BasicFuture& operator=(BasicFuture&& rhs) noexcept + { + if(m_task != rhs.m_task) { + clear(); + //m_task = std::move(rhs.m_task); + *static_cast(&m_task) = rhs.m_task; + // rhs.m_task reference count is unchanged, since this is a move + } + else { + // They're the same, but this is a move, so 1 fewer references now + rhs.clear(); + } + rhs.m_task = nullptr; + return *this ; + } + + KOKKOS_INLINE_FUNCTION + BasicFuture& operator=(BasicFuture const& rhs) + { + if(m_task != rhs.m_task) { + clear(); + //m_task = rhs.m_task; + *static_cast(&m_task) = rhs.m_task; + } + if(m_task != nullptr) { m_task->increment_reference_count(); } + return *this; + } + + //---------------------------------------- + + template + KOKKOS_INLINE_FUNCTION + BasicFuture(BasicFuture&& rhs) noexcept // NOLINT(google-explicit-constructor) + : m_task(std::move(rhs.m_task)) + { + static_assert( + std::is_same::value || + std::is_same::value, + "Moved Futures must have the same scheduler" + ); + + static_assert( + std::is_same::value || + std::is_same::value, + "Moved Futures must have the same value_type" + ); + + // reference counts are unchanged, since this is a move + rhs.m_task = nullptr; + } + + template + KOKKOS_INLINE_FUNCTION + BasicFuture(BasicFuture const& rhs) // NOLINT(google-explicit-constructor) + //: m_task(rhs.m_task) + : m_task(nullptr) + { + static_assert( + std::is_same::value || + std::is_same::value, + "Copied Futures must have the same scheduler" + ); + + static_assert( + std::is_same::value || + std::is_same::value, + "Copied Futures must have the same value_type" + ); + + *static_cast(&m_task) = rhs.m_task; + if(m_task) m_task->increment_reference_count(); + } + + template + KOKKOS_INLINE_FUNCTION + BasicFuture& + operator=(BasicFuture const& rhs) + { + static_assert( + std::is_same::value || + std::is_same::value, + "Assigned Futures must have the same scheduler" + ); + + static_assert( + std::is_same::value || + std::is_same::value, + "Assigned Futures must have the same value_type" + ); + + if(m_task != rhs.m_task) { + clear(); + //m_task = rhs.m_task; + *static_cast(&m_task) = rhs.m_task; + if(m_task != nullptr) { m_task->increment_reference_count(); } + } + return *this; + } + + template + KOKKOS_INLINE_FUNCTION + BasicFuture& operator=(BasicFuture&& rhs) + { + static_assert( + std::is_same::value || + std::is_same::value, + "Assigned Futures must have the same scheduler" + ); + + static_assert( + std::is_same::value || + std::is_same::value, + "Assigned Futures must have the same value_type" + ); + + if(m_task != rhs.m_task) { + clear(); + //m_task = std::move(rhs.m_task); + *static_cast(&m_task) = rhs.m_task; + // rhs.m_task reference count is unchanged, since this is a move + } + else { + // They're the same, but this is a move, so 1 fewer references now + rhs.clear(); + } + rhs.m_task = nullptr; + return *this ; + } + + KOKKOS_INLINE_FUNCTION + ~BasicFuture() noexcept { clear(); } + + //---------------------------------------- + + KOKKOS_INLINE_FUNCTION + void clear() noexcept { + if(m_task) { + bool should_delete = m_task->decrement_and_check_reference_count(); + if(should_delete) { + static_cast(m_task->ready_queue_base_ptr()) + ->deallocate(std::move(*m_task)); + } + } + //m_task = nullptr; + *static_cast(&m_task) = nullptr; + } + + KOKKOS_INLINE_FUNCTION + bool is_null() const noexcept { + return m_task == nullptr; + } + + + KOKKOS_INLINE_FUNCTION + bool is_ready() const noexcept { + return (m_task == nullptr) || m_task->wait_queue_is_consumed(); + } + + KOKKOS_INLINE_FUNCTION + const typename Impl::TaskResult< ValueType >::reference_type + get() const + { + KOKKOS_EXPECTS(is_ready()); + return static_cast(m_task)->value_reference(); + //return Impl::TaskResult::get(m_task); + } + +}; + +//////////////////////////////////////////////////////////////////////////////// +// OLD CODE +//////////////////////////////////////////////////////////////////////////////// + +template +class BasicFuture { +private: + + template< typename , typename > friend class BasicTaskScheduler ; + template< typename , typename > friend class BasicFuture ; + friend class Impl::TaskBase ; + template< typename , typename , typename > friend class Impl::Task ; + + + //---------------------------------------- + +public: + + //---------------------------------------- + + using scheduler_type = Scheduler; + using queue_type = typename scheduler_type::queue_type; + using execution_space = typename scheduler_type::execution_space; + using value_type = ValueType; + + //---------------------------------------- + +private: + + //---------------------------------------- + + using task_base = Impl::TaskBase; + + task_base * m_task ; + + KOKKOS_INLINE_FUNCTION explicit + BasicFuture( task_base * task ) : m_task(0) + { if ( task ) queue_type::assign( & m_task , task ); } + + //---------------------------------------- + +public: + + //---------------------------------------- + + KOKKOS_INLINE_FUNCTION + bool is_null() const { return 0 == m_task ; } + + KOKKOS_INLINE_FUNCTION + int reference_count() const + { return 0 != m_task ? m_task->reference_count() : 0 ; } + + //---------------------------------------- + + KOKKOS_INLINE_FUNCTION + void clear() + { if ( m_task ) queue_type::assign( & m_task , (task_base*)0 ); } + + //---------------------------------------- + + KOKKOS_INLINE_FUNCTION + ~BasicFuture() { clear(); } + + //---------------------------------------- + + KOKKOS_INLINE_FUNCTION + BasicFuture() noexcept : m_task(nullptr) { } + + KOKKOS_INLINE_FUNCTION + BasicFuture( BasicFuture && rhs ) noexcept + : m_task( rhs.m_task ) + { + rhs.m_task = 0; + } + + KOKKOS_INLINE_FUNCTION + BasicFuture( const BasicFuture & rhs ) + : m_task(0) + { if ( rhs.m_task ) queue_type::assign( & m_task , rhs.m_task ); } + + KOKKOS_INLINE_FUNCTION + BasicFuture& operator=(BasicFuture&& rhs) noexcept + { + clear(); + m_task = rhs.m_task ; + rhs.m_task = 0 ; + return *this ; + } + + KOKKOS_INLINE_FUNCTION + BasicFuture& operator=(BasicFuture const& rhs) + { + if ( m_task || rhs.m_task ) queue_type::assign( & m_task , rhs.m_task ); + return *this ; + } + + //---------------------------------------- + + template + KOKKOS_INLINE_FUNCTION + BasicFuture(BasicFuture&& rhs) noexcept // NOLINT(google-explicit-constructor) + : m_task( rhs.m_task ) + { + static_assert + ( std::is_same::value || + std::is_same::value + , "Assigned Futures must have the same scheduler" ); + + static_assert + ( std::is_same< value_type , void >::value || + std::is_same::value + , "Assigned Futures must have the same value_type" ); + + rhs.m_task = 0 ; + } + + template + KOKKOS_INLINE_FUNCTION + BasicFuture(BasicFuture const& rhs) // NOLINT(google-explicit-constructor) + : m_task(nullptr) + { + static_assert + ( std::is_same::value || + std::is_same::value + , "Assigned Futures must have the same scheduler" ); + + static_assert + ( std::is_same< value_type , void >::value || + std::is_same::value + , "Assigned Futures must have the same value_type" ); + + if ( rhs.m_task ) queue_type::assign( & m_task , rhs.m_task ); + } + + template + KOKKOS_INLINE_FUNCTION + BasicFuture& + operator=(BasicFuture const& rhs) + { + static_assert + ( std::is_same::value || + std::is_same::value + , "Assigned Futures must have the same scheduler" ); + + static_assert + ( std::is_same< value_type , void >::value || + std::is_same::value + , "Assigned Futures must have the same value_type" ); + + if ( m_task || rhs.m_task ) queue_type::assign( & m_task , rhs.m_task ); + return *this ; + } + + template + KOKKOS_INLINE_FUNCTION + BasicFuture& operator=(BasicFuture&& rhs) + { + static_assert + ( std::is_same::value || + std::is_same::value + , "Assigned Futures must have the same scheduler" ); + + static_assert + ( std::is_same< value_type , void >::value || + std::is_same::value + , "Assigned Futures must have the same value_type" ); + + clear(); + m_task = rhs.m_task ; + rhs.m_task = 0 ; + return *this ; + } + + //---------------------------------------- + + KOKKOS_INLINE_FUNCTION + int is_ready() const noexcept + { return ( 0 == m_task ) || ( ((task_base*) task_base::LockTag) == m_task->m_wait ); } + + KOKKOS_INLINE_FUNCTION + const typename Impl::TaskResult< ValueType >::reference_type + get() const + { + if ( 0 == m_task ) { + Kokkos::abort( "Kokkos:::Future::get ERROR: is_null()"); + } + return Impl::TaskResult< ValueType >::get( m_task ); + } +}; + +// Is a Future with the given execution space +template< typename , typename ExecSpace = void > +struct is_future : public std::false_type {}; + +template +struct is_future, ExecSpace> + : std::integral_constant::value + || std::is_void::value + > +{}; + +//////////////////////////////////////////////////////////////////////////////// +// END OLD CODE +//////////////////////////////////////////////////////////////////////////////// + +namespace Impl { + +template +class ResolveFutureArgOrder { +private: + enum { Arg1_is_space = Kokkos::is_space::value }; + enum { Arg2_is_space = Kokkos::is_space::value }; + enum { Arg1_is_value = !Arg1_is_space && !std::is_same::value }; + enum { Arg2_is_value = !Arg2_is_space && !std::is_same::value }; + + static_assert( + ! ( Arg1_is_space && Arg2_is_space ), + "Future cannot be given two spaces" + ); + + static_assert( + ! ( Arg1_is_value && Arg2_is_value ), + "Future cannot be given two value types" + ); + + using value_type = + typename std::conditional::type + >::type; + + using execution_space = + typename std::conditional::type + >::type::execution_space; + +public: + + using type = BasicFuture>; + +}; + +} // end namespace Impl + +/** + * + * Future< space > // value_type == void + * Future< value > // space == Default + * Future< value , space > + * + */ +template +using Future = typename Impl::ResolveFutureArgOrder::type; + +} // namespace Kokkos + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ +#endif /* #ifndef KOKKOS_FUTURE */ diff --git a/lib/kokkos/core/src/Kokkos_HPX.hpp b/lib/kokkos/core/src/Kokkos_HPX.hpp new file mode 100644 index 0000000000..79a2b74da4 --- /dev/null +++ b/lib/kokkos/core/src/Kokkos_HPX.hpp @@ -0,0 +1,1999 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_HPX_HPP +#define KOKKOS_HPX_HPP + +#include +#if defined(KOKKOS_ENABLE_HPX) + +#include + +#include +#include +#include + +#ifdef KOKKOS_ENABLE_HBWSPACE +#include +#endif + +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include + +#include + +#include +#include +#include +#include +#include +#include +#include +#include +#include +#include + +#include +#include +#include +#include +#include +#include + +// There are currently two different implementations for the parallel dispatch +// functions: +// +// - 0: The HPX way. Unfortunately, this comes with unnecessary +// overheads at the moment, so there is +// - 1: The manual way. This way is more verbose and does not take advantage of +// e.g. parallel::for_loop in HPX but it is significantly faster in many +// benchmarks. +// +// In the long run 0 should be the preferred implementation, but until HPX is +// improved 1 will be the default. +#ifndef KOKKOS_HPX_IMPLEMENTATION +#define KOKKOS_HPX_IMPLEMENTATION 1 +#endif + +#if (KOKKOS_HPX_IMPLEMENTATION < 0) || (KOKKOS_HPX_IMPLEMENTATION > 1) +#error "You have chosen an invalid value for KOKKOS_HPX_IMPLEMENTATION" +#endif + +namespace Kokkos { +namespace Impl { +class thread_buffer { + static constexpr std::size_t m_cache_line_size = 64; + + std::size_t m_num_threads; + std::size_t m_size_per_thread; + std::size_t m_size_total; + char *m_data; + + void pad_to_cache_line(std::size_t &size) { + size = ((size + m_cache_line_size - 1) / m_cache_line_size) * + m_cache_line_size; + } + +public: + thread_buffer() + : m_num_threads(0), m_size_per_thread(0), m_size_total(0), + m_data(nullptr) {} + thread_buffer(const std::size_t num_threads, + const std::size_t size_per_thread) { + resize(num_threads, size_per_thread); + } + ~thread_buffer() { delete[] m_data; } + + thread_buffer(const thread_buffer &) = delete; + thread_buffer(thread_buffer &&) = delete; + thread_buffer &operator=(const thread_buffer &) = delete; + thread_buffer &operator=(thread_buffer) = delete; + + void resize(const std::size_t num_threads, + const std::size_t size_per_thread) { + m_num_threads = num_threads; + m_size_per_thread = size_per_thread; + + pad_to_cache_line(m_size_per_thread); + + std::size_t size_total_new = m_num_threads * m_size_per_thread; + + if (m_size_total < size_total_new) { + delete[] m_data; + m_data = new char[size_total_new]; + m_size_total = size_total_new; + } + } + + char *get(std::size_t thread_num) { + assert(thread_num < m_num_threads); + if (m_data == nullptr) { + return nullptr; + } + return &m_data[thread_num * m_size_per_thread]; + } + + std::size_t size_per_thread() const noexcept { return m_size_per_thread; } + std::size_t size_total() const noexcept { return m_size_total; } +}; +} // namespace Impl + +namespace Experimental { +class HPX { +private: + static bool m_hpx_initialized; + static Kokkos::Impl::thread_buffer m_buffer; +#if defined(KOKKOS_ENABLE_HPX_ASYNC_DISPATCH) + static hpx::future m_future; +#endif + +public: + using execution_space = HPX; + using memory_space = HostSpace; + using device_type = Kokkos::Device; + using array_layout = LayoutRight; + using size_type = memory_space::size_type; + using scratch_memory_space = ScratchMemorySpace; + + HPX() noexcept {} + static void print_configuration(std::ostream &, + const bool /* verbose */ = false) { + std::cout << "HPX backend" << std::endl; + } + + static bool in_parallel(HPX const & = HPX()) noexcept { return false; } + static void impl_static_fence(HPX const & = HPX()) + #if defined(KOKKOS_ENABLE_HPX_ASYNC_DISPATCH) + { + if (hpx::threads::get_self_ptr() == nullptr) { + hpx::threads::run_as_hpx_thread([]() { impl_get_future().wait(); }); + } else { + impl_get_future().wait(); + } + } + #else + noexcept { + } + #endif + + #ifdef KOKKOS_ENABLE_DEPRECATED_CODE + static void fence(HPX const & = HPX()) { + #else + void fence() const { + #endif + impl_static_fence(); + } + + static bool is_asynchronous(HPX const & = HPX()) noexcept { +#if defined(KOKKOS_ENABLE_HPX_ASYNC_DISPATCH) + return true; +#else + return false; +#endif + } + + static std::vector partition(...) { + Kokkos::abort("Kokkos::Experimental::HPX::partition_master: can't partition an HPX " + "instance\n"); + return std::vector(); + } + + template + static void partition_master(F const &f, int requested_num_partitions = 0, + int requested_partition_size = 0) { + if (requested_num_partitions > 1) { + Kokkos::abort("Kokkos::Experimental::HPX::partition_master: can't partition an " + "HPX instance\n"); + } + } + + static int concurrency(); + static void impl_initialize(int thread_count); + static void impl_initialize(); + static bool impl_is_initialized() noexcept; + static void impl_finalize(); + + static int impl_thread_pool_size() noexcept { + hpx::runtime *rt = hpx::get_runtime_ptr(); + if (rt == nullptr) { + return 0; + } else { + if (hpx::threads::get_self_ptr() == nullptr) { + return hpx::resource::get_thread_pool(0).get_os_thread_count(); + } else { + return hpx::this_thread::get_pool()->get_os_thread_count(); + } + } + } + + static int impl_thread_pool_rank() noexcept { + hpx::runtime *rt = hpx::get_runtime_ptr(); + if (rt == nullptr) { + return 0; + } else { + if (hpx::threads::get_self_ptr() == nullptr) { + return 0; + } else { + return hpx::this_thread::get_pool()->get_pool_index(); + } + } + } + + static int impl_thread_pool_size(int depth) { + if (depth == 0) { + return impl_thread_pool_size(); + } else { + return 1; + } + } + + static int impl_max_hardware_threads() noexcept { + return hpx::threads::hardware_concurrency(); + } + + static int impl_hardware_thread_id() noexcept { + return hpx::get_worker_thread_num(); + } + + static Kokkos::Impl::thread_buffer &impl_get_buffer() noexcept { + return m_buffer; + } +#if defined(KOKKOS_ENABLE_HPX_ASYNC_DISPATCH) + static hpx::future &impl_get_future() noexcept { return m_future; } +#endif + + static constexpr const char *name() noexcept { return "HPX"; } +}; +} // namespace Experimental + +namespace Impl { +template +inline void dispatch_execute_task(Closure *closure) { +#if defined(KOKKOS_ENABLE_HPX_ASYNC_DISPATCH) + if (hpx::threads::get_self_ptr() == nullptr) { + hpx::threads::run_as_hpx_thread([closure]() { + hpx::future &fut = Kokkos::Experimental::HPX::impl_get_future(); + Closure closure_copy = *closure; + fut = fut.then([closure_copy](hpx::future &&) { + closure_copy.execute_task(); + }); + }); + } else { + hpx::future &fut = Kokkos::Experimental::HPX::impl_get_future(); + Closure closure_copy = *closure; + fut = fut.then( + [closure_copy](hpx::future &&) { closure_copy.execute_task(); }); + } +#else + if (hpx::threads::get_self_ptr() == nullptr) { + hpx::threads::run_as_hpx_thread([closure]() { closure->execute_task(); }); + } else { + closure->execute_task(); + } +#endif +} +} // namespace Impl +} // namespace Kokkos + +namespace Kokkos { +namespace Impl { +template <> +struct MemorySpaceAccess { + enum { assignable = false }; + enum { accessible = true }; + enum { deepcopy = false }; +}; + +template <> +struct VerifyExecutionCanAccessMemorySpace< + Kokkos::Experimental::HPX::memory_space, + Kokkos::Experimental::HPX::scratch_memory_space> { + enum { value = true }; + inline static void verify(void) {} + inline static void verify(const void *) {} +}; +} // namespace Impl +} // namespace Kokkos + +namespace Kokkos { +namespace Experimental { +template <> class UniqueToken { +public: + using execution_space = HPX; + using size_type = int; + UniqueToken(execution_space const & = execution_space()) noexcept {} + + // NOTE: Currently this assumes that there is no oversubscription. + // hpx::get_num_worker_threads can't be used directly because it may yield + // it's task (problematic if called after hpx::get_worker_thread_num). + int size() const noexcept { return HPX::impl_max_hardware_threads(); } + int acquire() const noexcept { return HPX::impl_hardware_thread_id(); } + void release(int) const noexcept {} +}; + +template <> class UniqueToken { +public: + using execution_space = HPX; + using size_type = int; + UniqueToken(execution_space const & = execution_space()) noexcept {} + + // NOTE: Currently this assumes that there is no oversubscription. + // hpx::get_num_worker_threads can't be used directly because it may yield + // it's task (problematic if called after hpx::get_worker_thread_num). + int size() const noexcept { return HPX::impl_max_hardware_threads(); } + int acquire() const noexcept { return HPX::impl_hardware_thread_id(); } + void release(int) const noexcept {} +}; +} // namespace Experimental +} // namespace Kokkos + +namespace Kokkos { +namespace Impl { + +struct HPXTeamMember { +public: + using execution_space = Kokkos::Experimental::HPX; + using scratch_memory_space = + Kokkos::ScratchMemorySpace; + +private: + scratch_memory_space m_team_shared; + std::size_t m_team_shared_size; + + int m_league_size; + int m_league_rank; + int m_team_size; + int m_team_rank; + +public: + KOKKOS_INLINE_FUNCTION + const scratch_memory_space &team_shmem() const { + return m_team_shared.set_team_thread_mode(0, 1, 0); + } + + KOKKOS_INLINE_FUNCTION + const execution_space::scratch_memory_space &team_scratch(const int) const { + return m_team_shared.set_team_thread_mode(0, 1, 0); + } + + KOKKOS_INLINE_FUNCTION + const execution_space::scratch_memory_space &thread_scratch(const int) const { + return m_team_shared.set_team_thread_mode(0, team_size(), team_rank()); + } + + KOKKOS_INLINE_FUNCTION int league_rank() const noexcept { + return m_league_rank; + } + + KOKKOS_INLINE_FUNCTION int league_size() const noexcept { + return m_league_size; + } + + KOKKOS_INLINE_FUNCTION int team_rank() const noexcept { return m_team_rank; } + KOKKOS_INLINE_FUNCTION int team_size() const noexcept { return m_team_size; } + + template + constexpr KOKKOS_INLINE_FUNCTION + HPXTeamMember(const TeamPolicyInternal &policy, + const int team_rank, const int league_rank, void *scratch, + int scratch_size) noexcept + : m_team_shared(scratch, scratch_size, scratch, scratch_size), + m_team_shared_size(scratch_size), m_league_size(policy.league_size()), + m_league_rank(league_rank), m_team_size(policy.team_size()), + m_team_rank(team_rank) {} + + KOKKOS_INLINE_FUNCTION + void team_barrier() const {} + + template + KOKKOS_INLINE_FUNCTION void team_broadcast(ValueType &, const int &) const { + static_assert(std::is_trivially_default_constructible(), + "Only trivial constructible types can be broadcasted"); + } + + template + KOKKOS_INLINE_FUNCTION void team_broadcast(const Closure &, ValueType &, + const int &) const { + static_assert(std::is_trivially_default_constructible(), + "Only trivial constructible types can be broadcasted"); + } + + template + KOKKOS_INLINE_FUNCTION ValueType team_reduce(const ValueType &value, + const JoinOp &) const { + return value; + } + + template + KOKKOS_INLINE_FUNCTION + typename std::enable_if::value>::type + team_reduce(const ReducerType &reducer) const {} + + template + KOKKOS_INLINE_FUNCTION Type + team_scan(const Type &value, Type *const global_accum = nullptr) const { + if (global_accum) { + Kokkos::atomic_fetch_add(global_accum, value); + } + + return 0; + } +}; + +template +class TeamPolicyInternal + : public PolicyTraits { + using traits = PolicyTraits; + + int m_league_size; + int m_team_size; + std::size_t m_team_scratch_size[2]; + std::size_t m_thread_scratch_size[2]; + int m_chunk_size; + +public: + using member_type = HPXTeamMember; + + // NOTE: Max size is 1 for simplicity. In most cases more than 1 is not + // necessary on CPU. Implement later if there is a need. + template + inline static int team_size_max(const FunctorType &) { + return 1; + } + + template + inline static int team_size_recommended(const FunctorType &) { + return 1; + } + + template + inline static int team_size_recommended(const FunctorType &, const int &) { + return 1; + } + + template + int team_size_max(const FunctorType &, const ParallelForTag &) const { + return 1; + } + + template + int team_size_max(const FunctorType &, const ParallelReduceTag &) const { + return 1; + } + template + int team_size_recommended(const FunctorType &, const ParallelForTag &) const { + return 1; + } + template + int team_size_recommended(const FunctorType &, + const ParallelReduceTag &) const { + return 1; + } + +private: + inline void init(const int league_size_request, const int team_size_request) { + m_league_size = league_size_request; + const int max_team_size = 1; // TODO: Can't use team_size_max(...) because + // it requires a functor as argument. + m_team_size = + team_size_request > max_team_size ? max_team_size : team_size_request; + + if (m_chunk_size > 0) { + if (!Impl::is_integral_power_of_two(m_chunk_size)) + Kokkos::abort("TeamPolicy blocking granularity must be power of two"); + } else { + int new_chunk_size = 1; + while (new_chunk_size * 4 * Kokkos::Experimental::HPX::concurrency() < + m_league_size) { + new_chunk_size *= 2; + } + + if (new_chunk_size < 128) { + new_chunk_size = 1; + while ((new_chunk_size * Kokkos::Experimental::HPX::concurrency() < + m_league_size) && + (new_chunk_size < 128)) + new_chunk_size *= 2; + } + + m_chunk_size = new_chunk_size; + } + } + +public: + inline int team_size() const { return m_team_size; } + inline int league_size() const { return m_league_size; } + + inline size_t scratch_size(const int &level, int team_size_ = -1) const { + if (team_size_ < 0) { + team_size_ = m_team_size; + } + return m_team_scratch_size[level] + + team_size_ * m_thread_scratch_size[level]; + } + +public: + template + friend class TeamPolicyInternal; + + template + TeamPolicyInternal( + const TeamPolicyInternal &p) { + m_league_size = p.m_league_size; + m_team_size = p.m_team_size; + m_team_scratch_size[0] = p.m_team_scratch_size[0]; + m_thread_scratch_size[0] = p.m_thread_scratch_size[0]; + m_team_scratch_size[1] = p.m_team_scratch_size[1]; + m_thread_scratch_size[1] = p.m_thread_scratch_size[1]; + m_chunk_size = p.m_chunk_size; + } + + TeamPolicyInternal(const typename traits::execution_space &, + int league_size_request, int team_size_request, + int /* vector_length_request */ = 1) + : m_team_scratch_size{0, 0}, m_thread_scratch_size{0, 0}, + m_chunk_size(0) { + init(league_size_request, team_size_request); + } + + TeamPolicyInternal(const typename traits::execution_space &, + int league_size_request, + const Kokkos::AUTO_t &team_size_request, + int /* vector_length_request */ = 1) + : m_team_scratch_size{0, 0}, m_thread_scratch_size{0, 0}, + m_chunk_size(0) { + init(league_size_request, 1); + } + + TeamPolicyInternal(int league_size_request, int team_size_request, + int /* vector_length_request */ = 1) + : m_team_scratch_size{0, 0}, m_thread_scratch_size{0, 0}, + m_chunk_size(0) { + init(league_size_request, team_size_request); + } + + TeamPolicyInternal(int league_size_request, + const Kokkos::AUTO_t &team_size_request, + int /* vector_length_request */ = 1) + : m_team_scratch_size{0, 0}, m_thread_scratch_size{0, 0}, + m_chunk_size(0) { + init(league_size_request, 1); + } + + inline int chunk_size() const { return m_chunk_size; } + + inline TeamPolicyInternal & + set_chunk_size(typename traits::index_type chunk_size_) { + m_chunk_size = chunk_size_; + return *this; + } + + inline TeamPolicyInternal &set_scratch_size(const int &level, + const PerTeamValue &per_team) { + m_team_scratch_size[level] = per_team.value; + return *this; + } + + inline TeamPolicyInternal & + set_scratch_size(const int &level, const PerThreadValue &per_thread) { + m_thread_scratch_size[level] = per_thread.value; + return *this; + } + + inline TeamPolicyInternal & + set_scratch_size(const int &level, const PerTeamValue &per_team, + const PerThreadValue &per_thread) { + m_team_scratch_size[level] = per_team.value; + m_thread_scratch_size[level] = per_thread.value; + return *this; + } +}; +} // namespace Impl +} // namespace Kokkos + +namespace Kokkos { +namespace Impl { + +template +class ParallelFor, + Kokkos::Experimental::HPX> { +private: + using Policy = Kokkos::RangePolicy; + using WorkTag = typename Policy::work_tag; + using WorkRange = typename Policy::WorkRange; + using Member = typename Policy::member_type; + + const FunctorType m_functor; + const Policy m_policy; + + template + static typename std::enable_if::value>::type + execute_functor(const FunctorType &functor, const Member i) { + functor(i); + } + + template + static typename std::enable_if::value>::type + execute_functor(const FunctorType &functor, const Member i) { + const TagType t{}; + functor(t, i); + } + + template + static typename std::enable_if::value>::type + execute_functor_range(const FunctorType &functor, const Member i_begin, + const Member i_end) { + for (Member i = i_begin; i < i_end; ++i) { + functor(i); + } + } + + template + static typename std::enable_if::value>::type + execute_functor_range(const FunctorType &functor, const Member i_begin, + const Member i_end) { + const TagType t{}; + for (Member i = i_begin; i < i_end; ++i) { + functor(t, i); + } + } + +public: + void execute() const { Kokkos::Impl::dispatch_execute_task(this); } + + void execute_task() const { +#if KOKKOS_HPX_IMPLEMENTATION == 0 + using hpx::parallel::for_loop; + using hpx::parallel::execution::par; + using hpx::parallel::execution::static_chunk_size; + + for_loop(par.with(static_chunk_size(m_policy.chunk_size())), + m_policy.begin(), m_policy.end(), [this](const Member i) { + execute_functor(m_functor, i); + }); + +#elif KOKKOS_HPX_IMPLEMENTATION == 1 + using hpx::apply; + using hpx::lcos::local::counting_semaphore; + + counting_semaphore sem(0); + std::size_t num_tasks = 0; + + for (Member i_begin = m_policy.begin(); i_begin < m_policy.end(); + i_begin += m_policy.chunk_size()) { + apply([this, &sem, i_begin]() { + const Member i_end = + (std::min)(i_begin + m_policy.chunk_size(), m_policy.end()); + execute_functor_range(m_functor, i_begin, i_end); + + sem.signal(1); + }); + + ++num_tasks; + } + + sem.wait(num_tasks); +#endif + } + + inline ParallelFor(const FunctorType &arg_functor, Policy arg_policy) + : m_functor(arg_functor), m_policy(arg_policy) {} +}; + +template +class ParallelFor, + Kokkos::Experimental::HPX> { +private: + using MDRangePolicy = Kokkos::MDRangePolicy; + using Policy = typename MDRangePolicy::impl_range_policy; + using WorkTag = typename MDRangePolicy::work_tag; + using WorkRange = typename Policy::WorkRange; + using Member = typename Policy::member_type; + using iterate_type = + typename Kokkos::Impl::HostIterateTile; + + const FunctorType m_functor; + const MDRangePolicy m_mdr_policy; + const Policy m_policy; + +public: + void execute() const { dispatch_execute_task(this); } + + inline void execute_task() const { +#if KOKKOS_HPX_IMPLEMENTATION == 0 + using hpx::parallel::for_loop; + using hpx::parallel::execution::par; + using hpx::parallel::execution::static_chunk_size; + + for_loop(par.with(static_chunk_size(m_policy.chunk_size())), + m_policy.begin(), m_policy.end(), [this](const Member i) { + iterate_type(m_mdr_policy, m_functor)(i); + }); + +#elif KOKKOS_HPX_IMPLEMENTATION == 1 + using hpx::apply; + using hpx::lcos::local::counting_semaphore; + + counting_semaphore sem(0); + std::size_t num_tasks = 0; + + for (Member i_begin = m_policy.begin(); i_begin < m_policy.end(); + i_begin += m_policy.chunk_size()) { + apply([this, &sem, i_begin]() { + const Member i_end = + (std::min)(i_begin + m_policy.chunk_size(), m_policy.end()); + for (Member i = i_begin; i < i_end; ++i) { + iterate_type(m_mdr_policy, m_functor)(i); + } + + sem.signal(1); + }); + + ++num_tasks; + } + + sem.wait(num_tasks); +#endif + } + + inline ParallelFor(const FunctorType &arg_functor, MDRangePolicy arg_policy) + : m_functor(arg_functor), m_mdr_policy(arg_policy), + m_policy(Policy(0, m_mdr_policy.m_num_tiles).set_chunk_size(1)) {} +}; +} // namespace Impl +} // namespace Kokkos + +namespace Kokkos { +namespace Impl { +template +class ParallelReduce, ReducerType, + Kokkos::Experimental::HPX> { +private: + using Policy = Kokkos::RangePolicy; + using WorkTag = typename Policy::work_tag; + using WorkRange = typename Policy::WorkRange; + using Member = typename Policy::member_type; + using Analysis = + FunctorAnalysis; + using ReducerConditional = + Kokkos::Impl::if_c::value, + FunctorType, ReducerType>; + using ReducerTypeFwd = typename ReducerConditional::type; + using WorkTagFwd = + typename Kokkos::Impl::if_c::value, + WorkTag, void>::type; + using ValueInit = Kokkos::Impl::FunctorValueInit; + using ValueJoin = Kokkos::Impl::FunctorValueJoin; + using ValueOps = Kokkos::Impl::FunctorValueOps; + using value_type = typename Analysis::value_type; + using pointer_type = typename Analysis::pointer_type; + using reference_type = typename Analysis::reference_type; + + const FunctorType m_functor; + const Policy m_policy; + const ReducerType m_reducer; + const pointer_type m_result_ptr; + + bool m_force_synchronous; + + template + inline static + typename std::enable_if::value>::type + execute_functor(const FunctorType &functor, const Member i, + reference_type update) { + functor(i, update); + } + + template + inline static + typename std::enable_if::value>::type + execute_functor(const FunctorType &functor, const Member i, + reference_type update) { + const TagType t{}; + functor(t, i, update); + } + + template + inline typename std::enable_if::value>::type + execute_functor_range(reference_type update, const Member i_begin, + const Member i_end) const { + for (Member i = i_begin; i < i_end; ++i) { + m_functor(i, update); + } + } + + template + inline typename std::enable_if::value>::type + execute_functor_range(reference_type update, const Member i_begin, + const Member i_end) const { + const TagType t{}; + + for (Member i = i_begin; i < i_end; ++i) { + m_functor(t, i, update); + } + } + + class value_type_wrapper { + private: + std::size_t m_value_size; + char *m_value_buffer; + + public: + value_type_wrapper() : m_value_size(0), m_value_buffer(nullptr) {} + + value_type_wrapper(const std::size_t value_size) + : m_value_size(value_size), m_value_buffer(new char[m_value_size]) {} + + value_type_wrapper(const value_type_wrapper &other) + : m_value_size(0), m_value_buffer(nullptr) { + if (this != &other) { + m_value_buffer = new char[other.m_value_size]; + m_value_size = other.m_value_size; + + std::copy(other.m_value_buffer, other.m_value_buffer + m_value_size, + m_value_buffer); + } + } + + ~value_type_wrapper() { delete[] m_value_buffer; } + + value_type_wrapper(value_type_wrapper &&other) + : m_value_size(0), m_value_buffer(nullptr) { + if (this != &other) { + m_value_buffer = other.m_value_buffer; + m_value_size = other.m_value_size; + + other.m_value_buffer = nullptr; + other.m_value_size = 0; + } + } + + value_type_wrapper &operator=(const value_type_wrapper &other) { + if (this != &other) { + delete[] m_value_buffer; + m_value_buffer = new char[other.m_value_size]; + m_value_size = other.m_value_size; + + std::copy(other.m_value_buffer, other.m_value_buffer + m_value_size, + m_value_buffer); + } + + return *this; + } + + value_type_wrapper &operator=(value_type_wrapper &&other) { + if (this != &other) { + delete[] m_value_buffer; + m_value_buffer = other.m_value_buffer; + m_value_size = other.m_value_size; + + other.m_value_buffer = nullptr; + other.m_value_size = 0; + } + + return *this; + } + + pointer_type pointer() const { + return reinterpret_cast(m_value_buffer); + } + + reference_type reference() const { + return ValueOps::reference( + reinterpret_cast(m_value_buffer)); + } + }; + +public: + void execute() const { + dispatch_execute_task(this); + } + + inline void execute_task() const { + const int num_worker_threads = Kokkos::Experimental::HPX::concurrency(); + + std::size_t value_size = + Analysis::value_size(ReducerConditional::select(m_functor, m_reducer)); + + using hpx::parallel::for_loop; + using hpx::parallel::execution::par; + +#if KOKKOS_HPX_IMPLEMENTATION == 0 + // NOTE: This version makes the most use of HPX functionality, but + // requires the struct value_type_wrapper to handle different + // reference_types. It is also significantly slower than the version + // below due to not reusing the buffer used by other functions. + using hpx::parallel::reduction; + using hpx::parallel::execution::static_chunk_size; + + value_type_wrapper final_value(value_size); + value_type_wrapper identity(value_size); + + ValueInit::init(ReducerConditional::select(m_functor, m_reducer), + final_value.pointer()); + ValueInit::init(ReducerConditional::select(m_functor, m_reducer), + identity.pointer()); + + for_loop(par.with(static_chunk_size(m_policy.chunk_size())), + m_policy.begin(), m_policy.end(), + reduction(final_value, identity, + [this](value_type_wrapper &a, + value_type_wrapper &b) -> value_type_wrapper & { + ValueJoin::join( + ReducerConditional::select(m_functor, m_reducer), + a.pointer(), b.pointer()); + return a; + }), + [this](Member i, value_type_wrapper &update) { + execute_functor(m_functor, i, update.reference()); + }); + + pointer_type final_value_ptr = final_value.pointer(); + +#elif KOKKOS_HPX_IMPLEMENTATION == 1 + thread_buffer &buffer = Kokkos::Experimental::HPX::impl_get_buffer(); + buffer.resize(num_worker_threads, value_size); + + for_loop(par, 0, num_worker_threads, [this, &buffer](std::size_t t) { + ValueInit::init(ReducerConditional::select(m_functor, m_reducer), + reinterpret_cast(buffer.get(t))); + }); + + using hpx::apply; + using hpx::lcos::local::counting_semaphore; + + counting_semaphore sem(0); + std::size_t num_tasks = 0; + + for (Member i_begin = m_policy.begin(); i_begin < m_policy.end(); + i_begin += m_policy.chunk_size()) { + apply([this, &buffer, &sem, i_begin]() { + reference_type update = + ValueOps::reference(reinterpret_cast( + buffer.get(Kokkos::Experimental::HPX::impl_hardware_thread_id()))); + const Member i_end = + (std::min)(i_begin + m_policy.chunk_size(), m_policy.end()); + execute_functor_range(update, i_begin, i_end); + + sem.signal(1); + }); + + ++num_tasks; + } + + sem.wait(num_tasks); + + for (int i = 1; i < num_worker_threads; ++i) { + ValueJoin::join(ReducerConditional::select(m_functor, m_reducer), + reinterpret_cast(buffer.get(0)), + reinterpret_cast(buffer.get(i))); + } + + pointer_type final_value_ptr = + reinterpret_cast(buffer.get(0)); +#endif + + Kokkos::Impl::FunctorFinal::final( + ReducerConditional::select(m_functor, m_reducer), final_value_ptr); + + if (m_result_ptr != nullptr) { + const int n = Analysis::value_count( + ReducerConditional::select(m_functor, m_reducer)); + + for (int j = 0; j < n; ++j) { + m_result_ptr[j] = final_value_ptr[j]; + } + } + } + + template + inline ParallelReduce( + const FunctorType &arg_functor, Policy arg_policy, + const ViewType &arg_view, + typename std::enable_if::value && + !Kokkos::is_reducer_type::value, + void *>::type = NULL) + : m_functor(arg_functor), m_policy(arg_policy), m_reducer(InvalidType()), + m_result_ptr(arg_view.data()), + m_force_synchronous(!arg_view.impl_track().has_record()) {} + + inline ParallelReduce(const FunctorType &arg_functor, Policy arg_policy, + const ReducerType &reducer) + : m_functor(arg_functor), m_policy(arg_policy), m_reducer(reducer), + m_result_ptr(reducer.view().data()), + m_force_synchronous(!reducer.view().impl_track().has_record()) {} +}; + +template +class ParallelReduce, ReducerType, + Kokkos::Experimental::HPX> { +private: + using MDRangePolicy = Kokkos::MDRangePolicy; + using Policy = typename MDRangePolicy::impl_range_policy; + using WorkTag = typename MDRangePolicy::work_tag; + using WorkRange = typename Policy::WorkRange; + using Member = typename Policy::member_type; + using Analysis = FunctorAnalysis; + using ReducerConditional = + Kokkos::Impl::if_c::value, + FunctorType, ReducerType>; + using ReducerTypeFwd = typename ReducerConditional::type; + using WorkTagFwd = + typename Kokkos::Impl::if_c::value, + WorkTag, void>::type; + using ValueInit = Kokkos::Impl::FunctorValueInit; + using ValueJoin = Kokkos::Impl::FunctorValueJoin; + using ValueOps = Kokkos::Impl::FunctorValueOps; + using pointer_type = typename Analysis::pointer_type; + using value_type = typename Analysis::value_type; + using reference_type = typename Analysis::reference_type; + using iterate_type = + typename Kokkos::Impl::HostIterateTile; + + const FunctorType m_functor; + const MDRangePolicy m_mdr_policy; + const Policy m_policy; + const ReducerType m_reducer; + const pointer_type m_result_ptr; + + bool m_force_synchronous; + +public: + void execute() const { + dispatch_execute_task(this); + } + + inline void execute_task() const { + const int num_worker_threads = Kokkos::Experimental::HPX::concurrency(); + const std::size_t value_size = + Analysis::value_size(ReducerConditional::select(m_functor, m_reducer)); + + thread_buffer &buffer = Kokkos::Experimental::HPX::impl_get_buffer(); + buffer.resize(num_worker_threads, value_size); + + using hpx::parallel::for_loop; + using hpx::parallel::execution::par; + + for_loop(par, 0, num_worker_threads, [this, &buffer](std::size_t t) { + ValueInit::init(ReducerConditional::select(m_functor, m_reducer), + reinterpret_cast(buffer.get(t))); + }); + +#if KOKKOS_HPX_IMPLEMENTATION == 0 + using hpx::parallel::execution::static_chunk_size; + + for_loop(par.with(static_chunk_size(m_policy.chunk_size())), + m_policy.begin(), m_policy.end(), [this, &buffer](const Member i) { + reference_type update = ValueOps::reference( + reinterpret_cast(buffer.get( + Kokkos::Experimental::HPX::impl_hardware_thread_id()))); + iterate_type(m_mdr_policy, m_functor, update)(i); + }); + +#elif KOKKOS_HPX_IMPLEMENTATION == 1 + using hpx::apply; + using hpx::lcos::local::counting_semaphore; + + counting_semaphore sem(0); + std::size_t num_tasks = 0; + + for (Member i_begin = m_policy.begin(); i_begin < m_policy.end(); + i_begin += m_policy.chunk_size()) { + apply([this, &buffer, &sem, i_begin]() { + reference_type update = + ValueOps::reference(reinterpret_cast( + buffer.get(Kokkos::Experimental::HPX::impl_hardware_thread_id()))); + const Member i_end = + (std::min)(i_begin + m_policy.chunk_size(), m_policy.end()); + + for (Member i = i_begin; i < i_end; ++i) { + iterate_type(m_mdr_policy, m_functor, update)(i); + } + + sem.signal(1); + }); + + ++num_tasks; + } + + sem.wait(num_tasks); +#endif + + for (int i = 1; i < num_worker_threads; ++i) { + ValueJoin::join(ReducerConditional::select(m_functor, m_reducer), + reinterpret_cast(buffer.get(0)), + reinterpret_cast(buffer.get(i))); + } + + Kokkos::Impl::FunctorFinal::final( + ReducerConditional::select(m_functor, m_reducer), + reinterpret_cast(buffer.get(0))); + + if (m_result_ptr != nullptr) { + const int n = Analysis::value_count( + ReducerConditional::select(m_functor, m_reducer)); + + for (int j = 0; j < n; ++j) { + m_result_ptr[j] = reinterpret_cast(buffer.get(0))[j]; + } + } + } + + template + inline ParallelReduce( + const FunctorType &arg_functor, MDRangePolicy arg_policy, + const ViewType &arg_view, + typename std::enable_if::value && + !Kokkos::is_reducer_type::value, + void *>::type = NULL) + : m_functor(arg_functor), m_mdr_policy(arg_policy), + m_policy(Policy(0, m_mdr_policy.m_num_tiles).set_chunk_size(1)), + m_reducer(InvalidType()), m_result_ptr(arg_view.data()), + m_force_synchronous(!arg_view.impl_track().has_record()) {} + + inline ParallelReduce(const FunctorType &arg_functor, + MDRangePolicy arg_policy, const ReducerType &reducer) + : m_functor(arg_functor), m_mdr_policy(arg_policy), + m_policy(Policy(0, m_mdr_policy.m_num_tiles).set_chunk_size(1)), + m_reducer(reducer), m_result_ptr(reducer.view().data()), + m_force_synchronous(!reducer.view().impl_track().has_record()) {} +}; +} // namespace Impl +} // namespace Kokkos + +namespace Kokkos { +namespace Impl { + +template +class ParallelScan, + Kokkos::Experimental::HPX> { +private: + using Policy = Kokkos::RangePolicy; + using WorkTag = typename Policy::work_tag; + using WorkRange = typename Policy::WorkRange; + using Member = typename Policy::member_type; + using Analysis = + FunctorAnalysis; + using ValueInit = Kokkos::Impl::FunctorValueInit; + using ValueJoin = Kokkos::Impl::FunctorValueJoin; + using ValueOps = Kokkos::Impl::FunctorValueOps; + using pointer_type = typename Analysis::pointer_type; + using reference_type = typename Analysis::reference_type; + using value_type = typename Analysis::value_type; + + const FunctorType m_functor; + const Policy m_policy; + + template + inline static + typename std::enable_if::value>::type + execute_functor_range(const FunctorType &functor, const Member i_begin, + const Member i_end, reference_type update, + const bool final) { + for (Member i = i_begin; i < i_end; ++i) { + functor(i, update, final); + } + } + + template + inline static + typename std::enable_if::value>::type + execute_functor_range(const FunctorType &functor, const Member i_begin, + const Member i_end, reference_type update, + const bool final) { + const TagType t{}; + for (Member i = i_begin; i < i_end; ++i) { + functor(t, i, update, final); + } + } + +public: + void execute() const { dispatch_execute_task(this); } + + inline void execute_task() const { + const int num_worker_threads = Kokkos::Experimental::HPX::concurrency(); + const int value_count = Analysis::value_count(m_functor); + const std::size_t value_size = Analysis::value_size(m_functor); + + thread_buffer &buffer = Kokkos::Experimental::HPX::impl_get_buffer(); + buffer.resize(num_worker_threads, 2 * value_size); + + using hpx::lcos::local::barrier; + using hpx::parallel::for_loop; + using hpx::parallel::execution::par; + using hpx::parallel::execution::static_chunk_size; + + barrier bar(num_worker_threads); + + for_loop(par.with(static_chunk_size(1)), 0, num_worker_threads, + [this, &buffer, &bar, num_worker_threads, value_count, + value_size](std::size_t const t) { + reference_type update_sum = ValueInit::init( + m_functor, reinterpret_cast(buffer.get(t))); + + const WorkRange range(m_policy, t, num_worker_threads); + execute_functor_range(m_functor, range.begin(), + range.end(), update_sum, false); + + bar.wait(); + + if (t == 0) { + ValueInit::init(m_functor, reinterpret_cast( + buffer.get(0) + value_size)); + + for (int i = 1; i < num_worker_threads; ++i) { + pointer_type ptr_1_prev = + reinterpret_cast(buffer.get(i - 1)); + pointer_type ptr_2_prev = reinterpret_cast( + buffer.get(i - 1) + value_size); + pointer_type ptr_2 = reinterpret_cast( + buffer.get(i) + value_size); + + for (int j = 0; j < value_count; ++j) { + ptr_2[j] = ptr_2_prev[j]; + } + + ValueJoin::join(m_functor, ptr_2, ptr_1_prev); + } + } + + bar.wait(); + + reference_type update_base = ValueOps::reference( + reinterpret_cast(buffer.get(t) + value_size)); + + execute_functor_range(m_functor, range.begin(), + range.end(), update_base, true); + }); + } + + inline ParallelScan(const FunctorType &arg_functor, const Policy &arg_policy) + : m_functor(arg_functor), m_policy(arg_policy) {} +}; + +template +class ParallelScanWithTotal, + ReturnType, Kokkos::Experimental::HPX> { +private: + using Policy = Kokkos::RangePolicy; + using WorkTag = typename Policy::work_tag; + using WorkRange = typename Policy::WorkRange; + using Member = typename Policy::member_type; + using Analysis = + FunctorAnalysis; + using ValueInit = Kokkos::Impl::FunctorValueInit; + using ValueJoin = Kokkos::Impl::FunctorValueJoin; + using ValueOps = Kokkos::Impl::FunctorValueOps; + using pointer_type = typename Analysis::pointer_type; + using reference_type = typename Analysis::reference_type; + using value_type = typename Analysis::value_type; + + const FunctorType m_functor; + const Policy m_policy; + ReturnType &m_returnvalue; + + template + inline static + typename std::enable_if::value>::type + execute_functor_range(const FunctorType &functor, const Member i_begin, + const Member i_end, reference_type update, + const bool final) { + for (Member i = i_begin; i < i_end; ++i) { + functor(i, update, final); + } + } + + template + inline static + typename std::enable_if::value>::type + execute_functor_range(const FunctorType &functor, const Member i_begin, + const Member i_end, reference_type update, + const bool final) { + const TagType t{}; + for (Member i = i_begin; i < i_end; ++i) { + functor(t, i, update, final); + } + } + +public: + void execute() const { dispatch_execute_task(this); } + + inline void execute_task() const { + const int num_worker_threads = Kokkos::Experimental::HPX::concurrency(); + const int value_count = Analysis::value_count(m_functor); + const std::size_t value_size = Analysis::value_size(m_functor); + + thread_buffer &buffer = Kokkos::Experimental::HPX::impl_get_buffer(); + buffer.resize(num_worker_threads, 2 * value_size); + + using hpx::lcos::local::barrier; + using hpx::parallel::for_loop; + using hpx::parallel::execution::par; + using hpx::parallel::execution::static_chunk_size; + + barrier bar(num_worker_threads); + + for_loop(par.with(static_chunk_size(1)), 0, num_worker_threads, + [this, &buffer, &bar, num_worker_threads, value_count, + value_size](std::size_t const t) { + reference_type update_sum = ValueInit::init( + m_functor, reinterpret_cast(buffer.get(t))); + + const WorkRange range(m_policy, t, num_worker_threads); + execute_functor_range(m_functor, range.begin(), + range.end(), update_sum, false); + + bar.wait(); + + if (t == 0) { + ValueInit::init(m_functor, reinterpret_cast( + buffer.get(0) + value_size)); + + for (int i = 1; i < num_worker_threads; ++i) { + pointer_type ptr_1_prev = + reinterpret_cast(buffer.get(i - 1)); + pointer_type ptr_2_prev = reinterpret_cast( + buffer.get(i - 1) + value_size); + pointer_type ptr_2 = reinterpret_cast( + buffer.get(i) + value_size); + + for (int j = 0; j < value_count; ++j) { + ptr_2[j] = ptr_2_prev[j]; + } + + ValueJoin::join(m_functor, ptr_2, ptr_1_prev); + } + } + + bar.wait(); + + reference_type update_base = ValueOps::reference( + reinterpret_cast(buffer.get(t) + value_size)); + + execute_functor_range(m_functor, range.begin(), + range.end(), update_base, true); + + if (t == std::size_t(num_worker_threads - 1)) { + m_returnvalue = update_base; + } + }); + } + + inline ParallelScanWithTotal(const FunctorType &arg_functor, + const Policy &arg_policy, + ReturnType &arg_returnvalue) + : m_functor(arg_functor), m_policy(arg_policy), + m_returnvalue(arg_returnvalue) {} +}; +} // namespace Impl +} // namespace Kokkos + +namespace Kokkos { +namespace Impl { +template +class ParallelFor, + Kokkos::Experimental::HPX> { +private: + using Policy = TeamPolicyInternal; + using WorkTag = typename Policy::work_tag; + using Member = typename Policy::member_type; + using memory_space = Kokkos::HostSpace; + + const FunctorType m_functor; + const Policy m_policy; + const int m_league; + const std::size_t m_shared; + + template + inline static + typename std::enable_if::value>::type + execute_functor(const FunctorType &functor, const Policy &policy, + const int league_rank, char *local_buffer, + const std::size_t local_buffer_size) { + functor(Member(policy, 0, league_rank, local_buffer, local_buffer_size)); + } + + template + inline static + typename std::enable_if::value>::type + execute_functor(const FunctorType &functor, const Policy &policy, + const int league_rank, char *local_buffer, + const std::size_t local_buffer_size) { + const TagType t{}; + functor(t, Member(policy, 0, league_rank, local_buffer, local_buffer_size)); + } + + template + inline static + typename std::enable_if::value>::type + execute_functor_range(const FunctorType &functor, const Policy &policy, + const int league_rank_begin, + const int league_rank_end, char *local_buffer, + const std::size_t local_buffer_size) { + for (int league_rank = league_rank_begin; league_rank < league_rank_end; + ++league_rank) { + functor(Member(policy, 0, league_rank, local_buffer, local_buffer_size)); + } + } + + template + inline static + typename std::enable_if::value>::type + execute_functor_range(const FunctorType &functor, const Policy &policy, + const int league_rank_begin, + const int league_rank_end, char *local_buffer, + const std::size_t local_buffer_size) { + const TagType t{}; + for (int league_rank = league_rank_begin; league_rank < league_rank_end; + ++league_rank) { + functor(t, + Member(policy, 0, league_rank, local_buffer, local_buffer_size)); + } + } + +public: + void execute() const { dispatch_execute_task(this); } + + inline void execute_task() const { + const int num_worker_threads = Kokkos::Experimental::HPX::concurrency(); + + thread_buffer &buffer = Kokkos::Experimental::HPX::impl_get_buffer(); + buffer.resize(num_worker_threads, m_shared); + +#if KOKKOS_HPX_IMPLEMENTATION == 0 + using hpx::parallel::for_loop; + using hpx::parallel::execution::par; + using hpx::parallel::execution::static_chunk_size; + + for_loop(par.with(static_chunk_size(m_policy.chunk_size())), 0, + m_policy.league_size(), [this, &buffer](const int league_rank) { + execute_functor( + m_functor, m_policy, league_rank, + buffer.get(Kokkos::Experimental::HPX::impl_hardware_thread_id()), + m_shared); + }); + +#elif KOKKOS_HPX_IMPLEMENTATION == 1 + using hpx::apply; + using hpx::lcos::local::counting_semaphore; + + counting_semaphore sem(0); + std::size_t num_tasks = 0; + + for (int league_rank_begin = 0; league_rank_begin < m_policy.league_size(); + league_rank_begin += m_policy.chunk_size()) { + apply([this, &buffer, &sem, league_rank_begin]() { + const int league_rank_end = (std::min)( + league_rank_begin + m_policy.chunk_size(), m_policy.league_size()); + execute_functor_range( + m_functor, m_policy, league_rank_begin, league_rank_end, + buffer.get(Kokkos::Experimental::HPX::impl_hardware_thread_id()), m_shared); + + sem.signal(1); + }); + + ++num_tasks; + } + + sem.wait(num_tasks); +#endif + } + + ParallelFor(const FunctorType &arg_functor, const Policy &arg_policy) + : m_functor(arg_functor), m_policy(arg_policy), + m_league(arg_policy.league_size()), + m_shared(arg_policy.scratch_size(0) + arg_policy.scratch_size(1) + + FunctorTeamShmemSize::value( + arg_functor, arg_policy.team_size())) {} +}; + +template +class ParallelReduce, + ReducerType, Kokkos::Experimental::HPX> { +private: + using Policy = TeamPolicyInternal; + using Analysis = + FunctorAnalysis; + using Member = typename Policy::member_type; + using WorkTag = typename Policy::work_tag; + using ReducerConditional = + Kokkos::Impl::if_c::value, + FunctorType, ReducerType>; + using ReducerTypeFwd = typename ReducerConditional::type; + using WorkTagFwd = + typename Kokkos::Impl::if_c::value, + WorkTag, void>::type; + using ValueInit = Kokkos::Impl::FunctorValueInit; + using ValueJoin = Kokkos::Impl::FunctorValueJoin; + using ValueOps = Kokkos::Impl::FunctorValueOps; + using pointer_type = typename Analysis::pointer_type; + using reference_type = typename Analysis::reference_type; + using value_type = typename Analysis::value_type; + + const FunctorType m_functor; + const int m_league; + const Policy m_policy; + const ReducerType m_reducer; + pointer_type m_result_ptr; + const std::size_t m_shared; + + bool m_force_synchronous; + + template + inline static + typename std::enable_if::value>::type + execute_functor(const FunctorType &functor, const Policy &policy, + const int league_rank, char *local_buffer, + const std::size_t local_buffer_size, + reference_type update) { + functor(Member(policy, 0, league_rank, local_buffer, local_buffer_size), + update); + } + + template + inline static + typename std::enable_if::value>::type + execute_functor(const FunctorType &functor, const Policy &policy, + const int league_rank, char *local_buffer, + const std::size_t local_buffer_size, + reference_type update) { + const TagType t{}; + functor(t, Member(policy, 0, league_rank, local_buffer, local_buffer_size), + update); + } + + template + inline static + typename std::enable_if::value>::type + execute_functor_range(const FunctorType &functor, const Policy &policy, + const int league_rank_begin, + const int league_rank_end, char *local_buffer, + const std::size_t local_buffer_size, + reference_type update) { + for (int league_rank = league_rank_begin; league_rank < league_rank_end; + ++league_rank) { + functor(Member(policy, 0, league_rank, local_buffer, local_buffer_size), + update); + } + } + + template + inline static + typename std::enable_if::value>::type + execute_functor_range(const FunctorType &functor, const Policy &policy, + const int league_rank_begin, + const int league_rank_end, char *local_buffer, + const std::size_t local_buffer_size, + reference_type update) { + const TagType t{}; + for (int league_rank = league_rank_begin; league_rank < league_rank_end; + ++league_rank) { + functor(t, + Member(policy, 0, league_rank, local_buffer, local_buffer_size), + update); + } + } + +public: + void execute() const { + dispatch_execute_task(this); + } + + inline void execute_task() const { + const int num_worker_threads = Kokkos::Experimental::HPX::concurrency(); + const std::size_t value_size = + Analysis::value_size(ReducerConditional::select(m_functor, m_reducer)); + + thread_buffer &buffer = Kokkos::Experimental::HPX::impl_get_buffer(); + buffer.resize(num_worker_threads, value_size + m_shared); + + using hpx::parallel::for_loop; + using hpx::parallel::execution::par; + + for_loop(par, 0, num_worker_threads, [this, &buffer](std::size_t t) { + ValueInit::init(ReducerConditional::select(m_functor, m_reducer), + reinterpret_cast(buffer.get(t))); + }); + +#if KOKKOS_HPX_IMPLEMENTATION == 0 + using hpx::parallel::execution::static_chunk_size; + + hpx::parallel::for_loop( + par.with(static_chunk_size(m_policy.chunk_size())), 0, + m_policy.league_size(), + [this, &buffer, value_size](const int league_rank) { + std::size_t t = Kokkos::Experimental::HPX::impl_hardware_thread_id(); + reference_type update = ValueOps::reference( + reinterpret_cast(buffer.get(t))); + + execute_functor(m_functor, m_policy, league_rank, + buffer.get(t) + value_size, m_shared, + update); + }); + +#elif KOKKOS_HPX_IMPLEMENTATION == 1 + using hpx::apply; + using hpx::lcos::local::counting_semaphore; + + counting_semaphore sem(0); + std::size_t num_tasks = 0; + + for (int league_rank_begin = 0; league_rank_begin < m_policy.league_size(); + league_rank_begin += m_policy.chunk_size()) { + apply([this, &buffer, &sem, league_rank_begin, value_size]() { + std::size_t t = Kokkos::Experimental::HPX::impl_hardware_thread_id(); + reference_type update = + ValueOps::reference(reinterpret_cast(buffer.get(t))); + const int league_rank_end = (std::min)( + league_rank_begin + m_policy.chunk_size(), m_policy.league_size()); + execute_functor_range( + m_functor, m_policy, league_rank_begin, league_rank_end, + buffer.get(t) + value_size, m_shared, update); + + sem.signal(1); + }); + + ++num_tasks; + } + + sem.wait(num_tasks); +#endif + + const pointer_type ptr = reinterpret_cast(buffer.get(0)); + for (int t = 1; t < num_worker_threads; ++t) { + ValueJoin::join(ReducerConditional::select(m_functor, m_reducer), ptr, + reinterpret_cast(buffer.get(t))); + } + + Kokkos::Impl::FunctorFinal::final( + ReducerConditional::select(m_functor, m_reducer), ptr); + + if (m_result_ptr) { + const int n = Analysis::value_count( + ReducerConditional::select(m_functor, m_reducer)); + + for (int j = 0; j < n; ++j) { + m_result_ptr[j] = ptr[j]; + } + } + } + + template + ParallelReduce( + const FunctorType &arg_functor, const Policy &arg_policy, + const ViewType &arg_result, + typename std::enable_if::value && + !Kokkos::is_reducer_type::value, + void *>::type = NULL) + : m_functor(arg_functor), m_league(arg_policy.league_size()), + m_policy(arg_policy), m_reducer(InvalidType()), + m_result_ptr(arg_result.data()), + m_shared(arg_policy.scratch_size(0) + arg_policy.scratch_size(1) + + FunctorTeamShmemSize::value( + m_functor, arg_policy.team_size())), + m_force_synchronous(!arg_result.impl_track().has_record()) {} + + inline ParallelReduce(const FunctorType &arg_functor, Policy arg_policy, + const ReducerType &reducer) + : m_functor(arg_functor), m_league(arg_policy.league_size()), + m_policy(arg_policy), m_reducer(reducer), + m_result_ptr(reducer.view().data()), + m_shared(arg_policy.scratch_size(0) + arg_policy.scratch_size(1) + + FunctorTeamShmemSize::value( + arg_functor, arg_policy.team_size())), + m_force_synchronous(!reducer.view().impl_track().has_record()) {} +}; +} // namespace Impl +} // namespace Kokkos + +namespace Kokkos { + +template +KOKKOS_INLINE_FUNCTION + Impl::TeamThreadRangeBoundariesStruct + TeamThreadRange(const Impl::HPXTeamMember &thread, const iType &count) { + return Impl::TeamThreadRangeBoundariesStruct( + thread, count); +} + +template +KOKKOS_INLINE_FUNCTION Impl::TeamThreadRangeBoundariesStruct< + typename std::common_type::type, Impl::HPXTeamMember> +TeamThreadRange(const Impl::HPXTeamMember &thread, const iType1 &i_begin, + const iType2 &i_end) { + using iType = typename std::common_type::type; + return Impl::TeamThreadRangeBoundariesStruct( + thread, iType(i_begin), iType(i_end)); +} + +template +KOKKOS_INLINE_FUNCTION + Impl::TeamThreadRangeBoundariesStruct + TeamVectorRange(const Impl::HPXTeamMember &thread, const iType &count) { + return Impl::TeamThreadRangeBoundariesStruct( + thread, count); +} + +template +KOKKOS_INLINE_FUNCTION Impl::TeamThreadRangeBoundariesStruct< + typename std::common_type::type, Impl::HPXTeamMember> +TeamVectorRange(const Impl::HPXTeamMember &thread, const iType1 &i_begin, + const iType2 &i_end) { + using iType = typename std::common_type::type; + return Impl::TeamThreadRangeBoundariesStruct( + thread, iType(i_begin), iType(i_end)); +} + +template +KOKKOS_INLINE_FUNCTION + Impl::ThreadVectorRangeBoundariesStruct + ThreadVectorRange(const Impl::HPXTeamMember &thread, const iType &count) { + return Impl::ThreadVectorRangeBoundariesStruct( + thread, count); +} + +template +KOKKOS_INLINE_FUNCTION + Impl::ThreadVectorRangeBoundariesStruct + ThreadVectorRange(const Impl::HPXTeamMember &thread, const iType &i_begin, + const iType &i_end) { + return Impl::ThreadVectorRangeBoundariesStruct( + thread, i_begin, i_end); +} + +KOKKOS_INLINE_FUNCTION +Impl::ThreadSingleStruct +PerTeam(const Impl::HPXTeamMember &thread) { + return Impl::ThreadSingleStruct(thread); +} + +KOKKOS_INLINE_FUNCTION +Impl::VectorSingleStruct +PerThread(const Impl::HPXTeamMember &thread) { + return Impl::VectorSingleStruct(thread); +} + +/** \brief Inter-thread parallel_for. Executes lambda(iType i) for each + * i=0..N-1. + * + * The range i=0..N-1 is mapped to all threads of the the calling thread team. + * This functionality requires C++11 support.*/ +template +KOKKOS_INLINE_FUNCTION void parallel_for( + const Impl::TeamThreadRangeBoundariesStruct + &loop_boundaries, + const Lambda &lambda) { + for (iType i = loop_boundaries.start; i < loop_boundaries.end; + i += loop_boundaries.increment) + lambda(i); +} + +/** \brief Inter-thread vector parallel_reduce. Executes lambda(iType i, + * ValueType & val) for each i=0..N-1. + * + * The range i=0..N-1 is mapped to all threads of the the calling thread team + * and a summation of val is performed and put into result. This functionality + * requires C++11 support.*/ +template +KOKKOS_INLINE_FUNCTION void parallel_reduce( + const Impl::TeamThreadRangeBoundariesStruct + &loop_boundaries, + const Lambda &lambda, ValueType &result) { + result = ValueType(); + for (iType i = loop_boundaries.start; i < loop_boundaries.end; + i += loop_boundaries.increment) { + lambda(i, result); + } +} + +/** \brief Intra-thread vector parallel_for. Executes lambda(iType i) for each + * i=0..N-1. + * + * The range i=0..N-1 is mapped to all vector lanes of the the calling thread. + * This functionality requires C++11 support.*/ +template +KOKKOS_INLINE_FUNCTION void parallel_for( + const Impl::ThreadVectorRangeBoundariesStruct + &loop_boundaries, + const Lambda &lambda) { +#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP +#pragma ivdep +#endif + for (iType i = loop_boundaries.start; i < loop_boundaries.end; + i += loop_boundaries.increment) { + lambda(i); + } +} + +/** \brief Intra-thread vector parallel_reduce. Executes lambda(iType i, + * ValueType & val) for each i=0..N-1. + * + * The range i=0..N-1 is mapped to all vector lanes of the the calling thread + * and a summation of val is performed and put into result. This functionality + * requires C++11 support.*/ +template +KOKKOS_INLINE_FUNCTION void parallel_reduce( + const Impl::ThreadVectorRangeBoundariesStruct + &loop_boundaries, + const Lambda &lambda, ValueType &result) { + result = ValueType(); +#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP +#pragma ivdep +#endif + for (iType i = loop_boundaries.start; i < loop_boundaries.end; + i += loop_boundaries.increment) { + lambda(i, result); + } +} + +template +KOKKOS_INLINE_FUNCTION void parallel_reduce( + const Impl::TeamThreadRangeBoundariesStruct + &loop_boundaries, + const Lambda &lambda, const ReducerType &reducer) { + reducer.init(reducer.reference()); + for (iType i = loop_boundaries.start; i < loop_boundaries.end; + i += loop_boundaries.increment) { + lambda(i, reducer.reference()); + } +} + +template +KOKKOS_INLINE_FUNCTION void parallel_reduce( + const Impl::ThreadVectorRangeBoundariesStruct + &loop_boundaries, + const Lambda &lambda, const ReducerType &reducer) { + reducer.init(reducer.reference()); +#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP +#pragma ivdep +#endif + for (iType i = loop_boundaries.start; i < loop_boundaries.end; + i += loop_boundaries.increment) { + lambda(i, reducer.reference()); + } +} + +template +KOKKOS_INLINE_FUNCTION void parallel_scan( + Impl::TeamThreadRangeBoundariesStruct const + &loop_boundaries, + const FunctorType &lambda) { + using value_type = typename Kokkos::Impl::FunctorAnalysis< + Kokkos::Impl::FunctorPatternInterface::SCAN, void, + FunctorType>::value_type; + + value_type scan_val = value_type(); + + // Intra-member scan + for (iType i = loop_boundaries.start; i < loop_boundaries.end; + i += loop_boundaries.increment) { + lambda(i, scan_val, false); + } + + // 'scan_val' output is the exclusive prefix sum + scan_val = loop_boundaries.thread.team_scan(scan_val); + + for (iType i = loop_boundaries.start; i < loop_boundaries.end; + i += loop_boundaries.increment) { + lambda(i, scan_val, true); + } +} + +/** \brief Intra-thread vector parallel exclusive prefix sum. Executes + * lambda(iType i, ValueType & val, bool final) for each i=0..N-1. + * + * The range i=0..N-1 is mapped to all vector lanes in the thread and a scan + * operation is performed. Depending on the target execution space the operator + * might be called twice: once with final=false and once with final=true. When + * final==true val contains the prefix sum value. The contribution of this "i" + * needs to be added to val no matter whether final==true or not. In a serial + * execution (i.e. team_size==1) the operator is only called once with + * final==true. Scan_val will be set to the final sum value over all vector + * lanes. This functionality requires C++11 support.*/ +template +KOKKOS_INLINE_FUNCTION void parallel_scan( + const Impl::ThreadVectorRangeBoundariesStruct + &loop_boundaries, + const FunctorType &lambda) { + using ValueTraits = Kokkos::Impl::FunctorValueTraits; + using value_type = typename ValueTraits::value_type; + + value_type scan_val = value_type(); + +#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP +#pragma ivdep +#endif + for (iType i = loop_boundaries.start; i < loop_boundaries.end; + i += loop_boundaries.increment) { + lambda(i, scan_val, true); + } +} + +template +KOKKOS_INLINE_FUNCTION void +single(const Impl::VectorSingleStruct &single_struct, + const FunctorType &lambda) { + lambda(); +} + +template +KOKKOS_INLINE_FUNCTION void +single(const Impl::ThreadSingleStruct &single_struct, + const FunctorType &lambda) { + lambda(); +} + +template +KOKKOS_INLINE_FUNCTION void +single(const Impl::VectorSingleStruct &single_struct, + const FunctorType &lambda, ValueType &val) { + lambda(val); +} + +template +KOKKOS_INLINE_FUNCTION void +single(const Impl::ThreadSingleStruct &single_struct, + const FunctorType &lambda, ValueType &val) { + lambda(val); +} + +} // namespace Kokkos + +#include + +#endif /* #if defined( KOKKOS_ENABLE_HPX ) */ +#endif /* #ifndef KOKKOS_HPX_HPP */ diff --git a/lib/kokkos/core/src/Kokkos_HostSpace.hpp b/lib/kokkos/core/src/Kokkos_HostSpace.hpp index 3fd55d9148..921ba0df34 100644 --- a/lib/kokkos/core/src/Kokkos_HostSpace.hpp +++ b/lib/kokkos/core/src/Kokkos_HostSpace.hpp @@ -57,6 +57,8 @@ #include #include +#include "impl/Kokkos_HostSpace_deepcopy.hpp" + /*--------------------------------------------------------------------------*/ namespace Kokkos { @@ -113,6 +115,8 @@ public: typedef Kokkos::OpenMP execution_space; #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS ) typedef Kokkos::Threads execution_space; +#elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_HPX ) + typedef Kokkos::Experimental::HPX execution_space; //#elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_QTHREADS ) // typedef Kokkos::Qthreads execution_space; #elif defined( KOKKOS_ENABLE_OPENMP ) @@ -121,6 +125,8 @@ public: typedef Kokkos::Threads execution_space; //#elif defined( KOKKOS_ENABLE_QTHREADS ) // typedef Kokkos::Qthreads execution_space; +#elif defined( KOKKOS_ENABLE_HPX ) + typedef Kokkos::Experimental::HPX execution_space; #elif defined( KOKKOS_ENABLE_SERIAL ) typedef Kokkos::Serial execution_space; #else @@ -291,15 +297,18 @@ namespace Kokkos { namespace Impl { +#define PAR_DEEP_COPY_USE_MEMCPY + template< class ExecutionSpace > struct DeepCopy< HostSpace, HostSpace, ExecutionSpace > { DeepCopy( void * dst, const void * src, size_t n ) { - memcpy( dst, src, n ); + hostspace_parallel_deepcopy(dst,src,n); } DeepCopy( const ExecutionSpace& exec, void * dst, const void * src, size_t n ) { exec.fence(); - memcpy( dst, src, n ); + hostspace_parallel_deepcopy(dst,src,n); + exec.fence(); } }; diff --git a/lib/kokkos/core/src/Kokkos_Layout.hpp b/lib/kokkos/core/src/Kokkos_Layout.hpp index 43e117783b..6f423d545f 100644 --- a/lib/kokkos/core/src/Kokkos_Layout.hpp +++ b/lib/kokkos/core/src/Kokkos_Layout.hpp @@ -193,6 +193,9 @@ struct LayoutStride { {} }; +// ========================================================================== +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE + //---------------------------------------------------------------------------- /// \struct LayoutTileLeft /// \brief Memory layout tag indicating left-to-right (Fortran scheme) @@ -243,6 +246,8 @@ struct LayoutTileLeft { : dimension { argN0 , argN1 , argN2 , argN3 , argN4 , argN5 , argN6 , argN7 } {} }; +#endif // KOKKOS_ENABLE_DEPRECATED_CODE +// =================================================================================== ////////////////////////////////////////////////////////////////////////////////////// @@ -269,14 +274,14 @@ namespace Experimental { template < Kokkos::Iterate OuterP, Kokkos::Iterate InnerP, unsigned ArgN0 , unsigned ArgN1 , unsigned ArgN2 = 0, unsigned ArgN3 = 0, unsigned ArgN4 = 0, unsigned ArgN5 = 0, unsigned ArgN6 = 0, unsigned ArgN7 = 0, bool IsPowerOfTwo = - ( Impl::is_integral_power_of_two(ArgN0) && - Impl::is_integral_power_of_two(ArgN1) && - (Impl::is_integral_power_of_two(ArgN2) || (ArgN2 == 0) ) && - (Impl::is_integral_power_of_two(ArgN3) || (ArgN3 == 0) ) && - (Impl::is_integral_power_of_two(ArgN4) || (ArgN4 == 0) ) && - (Impl::is_integral_power_of_two(ArgN5) || (ArgN5 == 0) ) && - (Impl::is_integral_power_of_two(ArgN6) || (ArgN6 == 0) ) && - (Impl::is_integral_power_of_two(ArgN7) || (ArgN7 == 0) ) + ( Kokkos::Impl::is_integral_power_of_two(ArgN0) && + Kokkos::Impl::is_integral_power_of_two(ArgN1) && + (Kokkos::Impl::is_integral_power_of_two(ArgN2) || (ArgN2 == 0) ) && + (Kokkos::Impl::is_integral_power_of_two(ArgN3) || (ArgN3 == 0) ) && + (Kokkos::Impl::is_integral_power_of_two(ArgN4) || (ArgN4 == 0) ) && + (Kokkos::Impl::is_integral_power_of_two(ArgN5) || (ArgN5 == 0) ) && + (Kokkos::Impl::is_integral_power_of_two(ArgN6) || (ArgN6 == 0) ) && + (Kokkos::Impl::is_integral_power_of_two(ArgN7) || (ArgN7 == 0) ) ) > struct LayoutTiled { diff --git a/lib/kokkos/core/src/Kokkos_Macros.hpp b/lib/kokkos/core/src/Kokkos_Macros.hpp index 10fc09423e..6b8ae02f82 100644 --- a/lib/kokkos/core/src/Kokkos_Macros.hpp +++ b/lib/kokkos/core/src/Kokkos_Macros.hpp @@ -50,6 +50,7 @@ * KOKKOS_ENABLE_CUDA Kokkos::Cuda execution and memory spaces * KOKKOS_ENABLE_THREADS Kokkos::Threads execution space * KOKKOS_ENABLE_QTHREADS Kokkos::Qthreads execution space + * KOKKOS_ENABLE_HPX Kokkos::Experimental::HPX execution space * KOKKOS_ENABLE_OPENMP Kokkos::OpenMP execution space * KOKKOS_ENABLE_OPENMPTARGET Kokkos::Experimental::OpenMPTarget execution space * KOKKOS_ENABLE_HWLOC HWLOC library is available. @@ -98,12 +99,14 @@ #if defined(KOKKOS_ENABLE_SERIAL) || defined(KOKKOS_ENABLE_THREADS) || \ defined(KOKKOS_ENABLE_OPENMP) || defined(KOKKOS_ENABLE_QTHREADS) || \ + defined(KOKKOS_ENABLE_HPX) || \ defined(KOKKOS_ENABLE_ROCM) || defined(KOKKOS_ENABLE_OPENMPTARGET) #define KOKKOS_INTERNAL_ENABLE_NON_CUDA_BACKEND #endif #if !defined(KOKKOS_ENABLE_THREADS) && !defined(KOKKOS_ENABLE_CUDA) && \ !defined(KOKKOS_ENABLE_OPENMP) && !defined(KOKKOS_ENABLE_QTHREADS) && \ + !defined(KOKKOS_ENABLE_HPX) && \ !defined(KOKKOS_ENABLE_ROCM) && !defined(KOKKOS_ENABLE_OPENMPTARGET) #define KOKKOS_INTERNAL_NOT_PARALLEL #endif @@ -174,33 +177,22 @@ #if ( 10000 > CUDA_VERSION ) #define KOKKOS_ENABLE_PRE_CUDA_10_DEPRECATION_API #endif + + #if defined(__CUDA_ARCH__) && (__CUDA_ARCH__ >= 700) + // PTX atomics with memory order semantics are only available on volta and later + #if !defined(KOKKOS_DISABLE_CUDA_ASM) + #if !defined(KOKKOS_ENABLE_CUDA_ASM) + #define KOKKOS_ENABLE_CUDA_ASM + #if !defined(KOKKOS_DISABLE_CUDA_ASM_ATOMICS) + #define KOKKOS_ENABLE_CUDA_ASM_ATOMICS + #endif + #endif + #endif + #endif + + #endif // #if defined( KOKKOS_ENABLE_CUDA ) && defined( __CUDACC__ ) -//---------------------------------------------------------------------------- -// Language info: C++, CUDA, OPENMP - -#if defined( KOKKOS_ENABLE_CUDA ) - // Compiling Cuda code to 'ptx' - - #define KOKKOS_FORCEINLINE_FUNCTION __device__ __host__ __forceinline__ - #define KOKKOS_INLINE_FUNCTION __device__ __host__ inline - #define KOKKOS_FUNCTION __device__ __host__ -#endif // #if defined( __CUDA_ARCH__ ) - -#if defined( KOKKOS_ENABLE_ROCM ) && defined( __HCC__ ) - - #define KOKKOS_FORCEINLINE_FUNCTION __attribute__((amp,cpu)) inline - #define KOKKOS_INLINE_FUNCTION __attribute__((amp,cpu)) inline - #define KOKKOS_FUNCTION __attribute__((amp,cpu)) - #define KOKKOS_LAMBDA [=] __attribute__((amp,cpu)) -#endif - -#if defined( _OPENMP ) - // Compiling with OpenMP. - // The value of _OPENMP is an integer value YYYYMM - // where YYYY and MM are the year and month designation - // of the supported OpenMP API version. -#endif // #if defined( _OPENMP ) //---------------------------------------------------------------------------- // Mapping compiler built-ins to KOKKOS_COMPILER_*** macros @@ -263,7 +255,7 @@ #endif #endif -#if defined( __PGIC__ ) +#if defined( __PGIC__ ) #define KOKKOS_COMPILER_PGI __PGIC__*100+__PGIC_MINOR__*10+__PGIC_PATCHLEVEL__ #if ( 1540 > KOKKOS_COMPILER_PGI ) @@ -272,6 +264,36 @@ #endif //#endif // #if !defined( __CUDA_ARCH__ ) +//---------------------------------------------------------------------------- +// Language info: C++, CUDA, OPENMP + +#if defined( KOKKOS_ENABLE_CUDA ) + // Compiling Cuda code to 'ptx' + + #define KOKKOS_FORCEINLINE_FUNCTION __device__ __host__ __forceinline__ + #define KOKKOS_INLINE_FUNCTION __device__ __host__ inline + #define KOKKOS_FUNCTION __device__ __host__ + #if defined( KOKKOS_COMPILER_NVCC ) + #define KOKKOS_INLINE_FUNCTION_DELETED inline + #else + #define KOKKOS_INLINE_FUNCTION_DELETED __device__ __host__ inline + #endif +#endif // #if defined( __CUDA_ARCH__ ) + +#if defined( KOKKOS_ENABLE_ROCM ) && defined( __HCC__ ) + + #define KOKKOS_FORCEINLINE_FUNCTION __attribute__((amp,cpu)) inline + #define KOKKOS_INLINE_FUNCTION __attribute__((amp,cpu)) inline + #define KOKKOS_FUNCTION __attribute__((amp,cpu)) + #define KOKKOS_LAMBDA [=] __attribute__((amp,cpu)) +#endif + +#if defined( _OPENMP ) + // Compiling with OpenMP. + // The value of _OPENMP is an integer value YYYYMM + // where YYYY and MM are the year and month designation + // of the supported OpenMP API version. +#endif // #if defined( _OPENMP ) //---------------------------------------------------------------------------- // Intel compiler macros @@ -320,7 +342,10 @@ #if defined( KOKKOS_ARCH_AVX512MIC ) #define KOKKOS_ENABLE_RFO_PREFETCH 1 - #endif + #if (KOKKOS_COMPILER_INTEL < 1800) && !defined(KOKKOS_KNL_USE_ASM_WORKAROUND) + #define KOKKOS_KNL_USE_ASM_WORKAROUND 1 + #endif + #endif #if defined( __MIC__ ) // Compiling for Xeon Phi @@ -386,6 +411,8 @@ #define KOKKOS_FORCEINLINE_FUNCTION inline __attribute__((always_inline)) #endif + #define KOKKOS_RESTRICT __restrict__ + #if !defined( KOKKOS_ENABLE_ASM ) && !defined( __PGIC__ ) && \ ( defined( __amd64 ) || defined( __amd64__ ) || \ defined( __x86_64 ) || defined( __x86_64__ ) || \ @@ -416,7 +443,7 @@ // Define function marking macros if compiler specific macros are undefined: #if !defined( KOKKOS_FORCEINLINE_FUNCTION ) - #define KOKKOS_FORCEINLINE_FUNCTION inline + define KOKKOS_FORCEINLINE_FUNCTION inline #endif #if !defined( KOKKOS_INLINE_FUNCTION ) @@ -427,6 +454,9 @@ #define KOKKOS_FUNCTION /**/ #endif +#if !defined( KOKKOS_INLINE_FUNCTION_DELETED ) + #define KOKKOS_INLINE_FUNCTION_DELETED inline +#endif //---------------------------------------------------------------------------- // Define empty macro for restrict if necessary: @@ -459,18 +489,20 @@ ( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP ) ? 1 : 0 ) + \ ( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS ) ? 1 : 0 ) + \ ( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_QTHREADS ) ? 1 : 0 ) + \ + ( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_HPX ) ? 1 : 0 ) + \ ( defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_SERIAL ) ? 1 : 0 ) ) #error "More than one KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_* specified." #endif // If default is not specified then chose from enabled execution spaces. -// Priority: CUDA, OPENMP, THREADS, QTHREADS, SERIAL +// Priority: CUDA, OPENMP, THREADS, QTHREADS, HPX, SERIAL #if defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_CUDA ) #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_ROCM ) #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMPTARGET ) #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_OPENMP ) #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS ) //#elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_QTHREADS ) +#elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_HPX ) #elif defined( KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_SERIAL ) #elif defined( KOKKOS_ENABLE_CUDA ) #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_CUDA @@ -484,6 +516,8 @@ #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_THREADS //#elif defined( KOKKOS_ENABLE_QTHREADS ) // #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_QTHREADS +#elif defined( KOKKOS_ENABLE_HPX ) + #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_HPX #else #define KOKKOS_ENABLE_DEFAULT_DEVICE_TYPE_SERIAL #endif @@ -539,7 +573,27 @@ #define KOKKOS_IMPL_CTOR_DEFAULT_ARG KOKKOS_INVALID_INDEX #endif +#if (defined(KOKKOS_ENABLE_CXX14) || defined(KOKKOS_ENABLE_CXX17) || defined(KOKKOS_ENABLE_CXX20)) + #define KOKKOS_CONSTEXPR_14 constexpr + #define KOKKOS_DEPRECATED [[deprecated]] + #define KOKKOS_DEPRECATED_TRAILING_ATTRIBUTE +#else + #define KOKKOS_CONSTEXPR_14 + #if defined(KOKKOS_COMPILER_GNU) || defined(KOKKOS_COMPILER_CLANG) + #define KOKKOS_DEPRECATED + #define KOKKOS_DEPRECATED_TRAILING_ATTRIBUTE __attribute__ ((deprecated)) + #else + #define KOKKOS_DEPRECATED + #define KOKKOS_DEPRECATED_TRAILING_ATTRIBUTE + #endif +#endif +// DJS 05/28/2019: Bugfix: Issue 2155 +// Use KOKKOS_ENABLE_CUDA_LDG_INTRINSIC to avoid memory leak in RandomAccess View +#if defined(KOKKOS_ENABLE_CUDA) && !defined(KOKKOS_ENABLE_CUDA_LDG_INTRINSIC) + #define KOKKOS_ENABLE_CUDA_LDG_INTRINSIC +#endif + #endif // #ifndef KOKKOS_MACROS_HPP diff --git a/lib/kokkos/core/src/Kokkos_MemoryPool.hpp b/lib/kokkos/core/src/Kokkos_MemoryPool.hpp index 157345c552..365db2baec 100644 --- a/lib/kokkos/core/src/Kokkos_MemoryPool.hpp +++ b/lib/kokkos/core/src/Kokkos_MemoryPool.hpp @@ -132,12 +132,18 @@ private: public: + using memory_space = typename DeviceType::memory_space; + /**\brief The maximum size of a superblock and block */ enum : uint32_t { max_superblock_size = 1LU << 31 /* 2 gigabytes */ }; enum : uint32_t { max_block_per_superblock = max_bit_count }; //-------------------------------------------------------------------------- + KOKKOS_INLINE_FUNCTION + bool operator==(MemoryPool const& other) const + { return m_sb_state_array == other.m_sb_state_array; } + KOKKOS_INLINE_FUNCTION size_t capacity() const noexcept { return size_t(m_sb_count) << m_sb_size_lg2 ; } diff --git a/lib/kokkos/core/src/Kokkos_MemoryTraits.hpp b/lib/kokkos/core/src/Kokkos_MemoryTraits.hpp index eebc83cf3d..509ac6499e 100644 --- a/lib/kokkos/core/src/Kokkos_MemoryTraits.hpp +++ b/lib/kokkos/core/src/Kokkos_MemoryTraits.hpp @@ -71,13 +71,18 @@ template < unsigned T > struct MemoryTraits { //! Tag this class as a kokkos memory traits: typedef MemoryTraits memory_traits ; - +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE enum : bool { Unmanaged = (unsigned(0) != (T & unsigned(Kokkos::Unmanaged))) }; enum : bool { RandomAccess = (unsigned(0) != (T & unsigned(Kokkos::RandomAccess))) }; enum : bool { Atomic = (unsigned(0) != (T & unsigned(Kokkos::Atomic))) }; enum : bool { Restrict = (unsigned(0) != (T & unsigned(Kokkos::Restrict))) }; enum : bool { Aligned = (unsigned(0) != (T & unsigned(Kokkos::Aligned))) }; - +#endif + enum : bool { is_unmanaged = (unsigned(0) != (T & unsigned(Kokkos::Unmanaged))) }; + enum : bool { is_random_access = (unsigned(0) != (T & unsigned(Kokkos::RandomAccess))) }; + enum : bool { is_atomic = (unsigned(0) != (T & unsigned(Kokkos::Atomic))) }; + enum : bool { is_restrict = (unsigned(0) != (T & unsigned(Kokkos::Restrict))) }; + enum : bool { is_aligned = (unsigned(0) != (T & unsigned(Kokkos::Aligned))) }; }; } // namespace Kokkos diff --git a/lib/kokkos/core/src/Kokkos_OpenMP.hpp b/lib/kokkos/core/src/Kokkos_OpenMP.hpp index ed4071a6da..6ee8f08dc8 100644 --- a/lib/kokkos/core/src/Kokkos_OpenMP.hpp +++ b/lib/kokkos/core/src/Kokkos_OpenMP.hpp @@ -107,8 +107,14 @@ public: /// \brief Wait until all dispatched functors complete on the given instance /// /// This is a no-op on OpenMP - inline + static void impl_static_fence( OpenMP const& = OpenMP() ) noexcept; + + #ifdef KOKKOS_ENABLE_DEPRECATED_CODE static void fence( OpenMP const& = OpenMP() ) noexcept; + #else + void fence() const; + #endif + /// \brief Does the given instance return immediately after launching /// a parallel algorithm diff --git a/lib/kokkos/core/src/Kokkos_Pair.hpp b/lib/kokkos/core/src/Kokkos_Pair.hpp index 1be763be85..ab0ab8152a 100644 --- a/lib/kokkos/core/src/Kokkos_Pair.hpp +++ b/lib/kokkos/core/src/Kokkos_Pair.hpp @@ -528,6 +528,15 @@ KOKKOS_FORCEINLINE_FUNCTION constexpr bool operator>= (const pair& lhs, const pair& rhs) { return !(lhs struct is_pair_like : std::false_type { }; +template struct is_pair_like> : std::true_type { }; +template struct is_pair_like> : std::true_type { }; + +} // end namespace Impl + } // namespace Kokkos diff --git a/lib/kokkos/core/src/Kokkos_Parallel.hpp b/lib/kokkos/core/src/Kokkos_Parallel.hpp index b095f5728e..09dcf60b11 100644 --- a/lib/kokkos/core/src/Kokkos_Parallel.hpp +++ b/lib/kokkos/core/src/Kokkos_Parallel.hpp @@ -525,7 +525,7 @@ void parallel_scan( const ExecutionPolicy & policy Kokkos::Profiling::endParallelScan(kpID); } #endif - + Kokkos::fence(); } template< class FunctorType, class ReturnType > @@ -560,7 +560,7 @@ void parallel_scan( const size_t work_count Kokkos::Profiling::endParallelScan(kpID); } #endif - + Kokkos::fence(); } template< class ExecutionPolicy, class FunctorType, class ReturnType > diff --git a/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp b/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp index 06aaa6546e..36bc6e4153 100644 --- a/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp +++ b/lib/kokkos/core/src/Kokkos_Parallel_Reduce.hpp @@ -69,18 +69,19 @@ public: typedef Sum reducer; typedef typename std::remove_cv::type value_type; - typedef Kokkos::View > result_view_type; + typedef Kokkos::View result_view_type; private: - value_type* value; + result_view_type value; + bool references_scalar_v; public: KOKKOS_INLINE_FUNCTION - Sum(value_type& value_): value(&value_) {} + Sum(value_type& value_): value(&value_),references_scalar_v(true) {} KOKKOS_INLINE_FUNCTION - Sum(const result_view_type& value_): value(value_.data()) {} + Sum(const result_view_type& value_): value(value_),references_scalar_v(false) {} //Required KOKKOS_INLINE_FUNCTION @@ -100,12 +101,17 @@ public: KOKKOS_INLINE_FUNCTION value_type& reference() const { - return *value; + return *value.data(); } KOKKOS_INLINE_FUNCTION result_view_type view() const { - return result_view_type(value); + return value; + } + + KOKKOS_INLINE_FUNCTION + bool references_scalar() const { + return references_scalar_v; } }; @@ -116,18 +122,19 @@ public: typedef Prod reducer; typedef typename std::remove_cv::type value_type; - typedef Kokkos::View > result_view_type; + typedef Kokkos::View result_view_type; private: - value_type* value; + result_view_type value; + bool references_scalar_v; public: KOKKOS_INLINE_FUNCTION - Prod(value_type& value_): value(&value_) {} + Prod(value_type& value_): value(&value_),references_scalar_v(true) {} KOKKOS_INLINE_FUNCTION - Prod(const result_view_type& value_): value(value_.data()) {} + Prod(const result_view_type& value_): value(value_),references_scalar_v(false) {} //Required KOKKOS_INLINE_FUNCTION @@ -147,12 +154,17 @@ public: KOKKOS_INLINE_FUNCTION value_type& reference() const { - return *value; + return *value.data(); } KOKKOS_INLINE_FUNCTION result_view_type view() const { - return result_view_type(value); + return value; + } + + KOKKOS_INLINE_FUNCTION + bool references_scalar() const { + return references_scalar_v; } }; @@ -163,18 +175,19 @@ public: typedef Min reducer; typedef typename std::remove_cv::type value_type; - typedef Kokkos::View > result_view_type; + typedef Kokkos::View result_view_type; private: - value_type* value; + result_view_type value; + bool references_scalar_v; public: KOKKOS_INLINE_FUNCTION - Min(value_type& value_): value(&value_) {} + Min(value_type& value_): value(&value_),references_scalar_v(true) {} KOKKOS_INLINE_FUNCTION - Min(const result_view_type& value_): value(value_.data()) {} + Min(const result_view_type& value_): value(value_),references_scalar_v(false) {} //Required KOKKOS_INLINE_FUNCTION @@ -196,12 +209,17 @@ public: KOKKOS_INLINE_FUNCTION value_type& reference() const { - return *value; + return *value.data(); } KOKKOS_INLINE_FUNCTION result_view_type view() const { - return result_view_type(value); + return value; + } + + KOKKOS_INLINE_FUNCTION + bool references_scalar() const { + return references_scalar_v; } }; @@ -212,18 +230,19 @@ public: typedef Max reducer; typedef typename std::remove_cv::type value_type; - typedef Kokkos::View > result_view_type; + typedef Kokkos::View result_view_type; private: - value_type* value; + result_view_type value; + bool references_scalar_v; public: KOKKOS_INLINE_FUNCTION - Max(value_type& value_): value(&value_) {} + Max(value_type& value_): value(&value_),references_scalar_v(true) {} KOKKOS_INLINE_FUNCTION - Max(const result_view_type& value_): value(value_.data()) {} + Max(const result_view_type& value_): value(value_),references_scalar_v(false) {} //Required KOKKOS_INLINE_FUNCTION @@ -246,12 +265,17 @@ public: KOKKOS_INLINE_FUNCTION value_type& reference() const { - return *value; + return *value.data(); } KOKKOS_INLINE_FUNCTION result_view_type view() const { - return result_view_type(value); + return value; + } + + KOKKOS_INLINE_FUNCTION + bool references_scalar() const { + return references_scalar_v; } }; @@ -262,18 +286,19 @@ public: typedef LAnd reducer; typedef typename std::remove_cv::type value_type; - typedef Kokkos::View > result_view_type; + typedef Kokkos::View result_view_type; private: - value_type* value; + result_view_type value; + bool references_scalar_v; public: KOKKOS_INLINE_FUNCTION - LAnd(value_type& value_): value(&value_) {} + LAnd(value_type& value_): value(&value_),references_scalar_v(true) {} KOKKOS_INLINE_FUNCTION - LAnd(const result_view_type& value_): value(value_.data()) {} + LAnd(const result_view_type& value_): value(value_),references_scalar_v(false) {} KOKKOS_INLINE_FUNCTION void join(value_type& dest, const value_type& src) const { @@ -292,12 +317,17 @@ public: KOKKOS_INLINE_FUNCTION value_type& reference() const { - return *value; + return *value.data(); } KOKKOS_INLINE_FUNCTION result_view_type view() const { - return result_view_type(value); + return value; + } + + KOKKOS_INLINE_FUNCTION + bool references_scalar() const { + return references_scalar_v; } }; @@ -308,18 +338,19 @@ public: typedef LOr reducer; typedef typename std::remove_cv::type value_type; - typedef Kokkos::View > result_view_type; + typedef Kokkos::View result_view_type; private: - value_type* value; + result_view_type value; + bool references_scalar_v; public: KOKKOS_INLINE_FUNCTION - LOr(value_type& value_): value(&value_) {} + LOr(value_type& value_): value(&value_),references_scalar_v(true) {} KOKKOS_INLINE_FUNCTION - LOr(const result_view_type& value_): value(value_.data()) {} + LOr(const result_view_type& value_): value(value_),references_scalar_v(false) {} //Required KOKKOS_INLINE_FUNCTION @@ -339,12 +370,17 @@ public: KOKKOS_INLINE_FUNCTION value_type& reference() const { - return *value; + return *value.data(); } KOKKOS_INLINE_FUNCTION result_view_type view() const { - return result_view_type(value); + return value; + } + + KOKKOS_INLINE_FUNCTION + bool references_scalar() const { + return references_scalar_v; } }; @@ -355,18 +391,19 @@ public: typedef BAnd reducer; typedef typename std::remove_cv::type value_type; - typedef Kokkos::View > result_view_type; + typedef Kokkos::View result_view_type; private: - value_type* value; + result_view_type value; + bool references_scalar_v; public: KOKKOS_INLINE_FUNCTION - BAnd(value_type& value_): value(&value_) {} + BAnd(value_type& value_): value(&value_),references_scalar_v(true) {} KOKKOS_INLINE_FUNCTION - BAnd(const result_view_type& value_): value(value_.data()) {} + BAnd(const result_view_type& value_): value(value_),references_scalar_v(false) {} //Required KOKKOS_INLINE_FUNCTION @@ -386,12 +423,17 @@ public: KOKKOS_INLINE_FUNCTION value_type& reference() const { - return *value; + return *value.data(); } KOKKOS_INLINE_FUNCTION result_view_type view() const { - return result_view_type(value); + return value; + } + + KOKKOS_INLINE_FUNCTION + bool references_scalar() const { + return references_scalar_v; } }; @@ -402,18 +444,19 @@ public: typedef BOr reducer; typedef typename std::remove_cv::type value_type; - typedef Kokkos::View > result_view_type; + typedef Kokkos::View result_view_type; private: - value_type* value; + result_view_type value; + bool references_scalar_v; public: KOKKOS_INLINE_FUNCTION - BOr(value_type& value_): value(&value_) {} + BOr(value_type& value_): value(&value_),references_scalar_v(true) {} KOKKOS_INLINE_FUNCTION - BOr(const result_view_type& value_): value(value_.data()) {} + BOr(const result_view_type& value_): value(value_),references_scalar_v(false) {} //Required KOKKOS_INLINE_FUNCTION @@ -433,12 +476,17 @@ public: KOKKOS_INLINE_FUNCTION value_type& reference() const { - return *value; + return *value.data(); } KOKKOS_INLINE_FUNCTION result_view_type view() const { - return result_view_type(value); + return value; + } + + KOKKOS_INLINE_FUNCTION + bool references_scalar() const { + return references_scalar_v; } }; @@ -471,18 +519,19 @@ public: typedef MinLoc reducer; typedef ValLocScalar value_type; - typedef Kokkos::View > result_view_type; + typedef Kokkos::View result_view_type; private: - value_type* value; + result_view_type value; + bool references_scalar_v; public: KOKKOS_INLINE_FUNCTION - MinLoc(value_type& value_): value(&value_) {} + MinLoc(value_type& value_): value(&value_),references_scalar_v(true) {} KOKKOS_INLINE_FUNCTION - MinLoc(const result_view_type& value_): value(value_.data()) {} + MinLoc(const result_view_type& value_): value(value_),references_scalar_v(false) {} //Required @@ -506,12 +555,17 @@ public: KOKKOS_INLINE_FUNCTION value_type& reference() const { - return *value; + return *value.data(); } KOKKOS_INLINE_FUNCTION result_view_type view() const { - return result_view_type(value); + return value; + } + + KOKKOS_INLINE_FUNCTION + bool references_scalar() const { + return references_scalar_v; } }; @@ -526,18 +580,19 @@ public: typedef MaxLoc reducer; typedef ValLocScalar value_type; - typedef Kokkos::View > result_view_type; + typedef Kokkos::View result_view_type; private: - value_type* value; + result_view_type value; + bool references_scalar_v; public: KOKKOS_INLINE_FUNCTION - MaxLoc(value_type& value_): value(&value_) {} + MaxLoc(value_type& value_): value(&value_),references_scalar_v(true) {} KOKKOS_INLINE_FUNCTION - MaxLoc(const result_view_type& value_): value(value_.data()) {} + MaxLoc(const result_view_type& value_): value(value_),references_scalar_v(false) {} //Required KOKKOS_INLINE_FUNCTION @@ -560,12 +615,17 @@ public: KOKKOS_INLINE_FUNCTION value_type& reference() const { - return *value; + return *value.data(); } KOKKOS_INLINE_FUNCTION result_view_type view() const { - return result_view_type(value); + return value; + } + + KOKKOS_INLINE_FUNCTION + bool references_scalar() const { + return references_scalar_v; } }; @@ -596,18 +656,19 @@ public: typedef MinMax reducer; typedef MinMaxScalar value_type; - typedef Kokkos::View > result_view_type; + typedef Kokkos::View result_view_type; private: - value_type* value; + result_view_type value; + bool references_scalar_v; public: KOKKOS_INLINE_FUNCTION - MinMax(value_type& value_): value(&value_) {} + MinMax(value_type& value_): value(&value_),references_scalar_v(true) {} KOKKOS_INLINE_FUNCTION - MinMax(const result_view_type& value_): value(value_.data()) {} + MinMax(const result_view_type& value_): value(value_),references_scalar_v(false) {} //Required KOKKOS_INLINE_FUNCTION @@ -638,12 +699,17 @@ public: KOKKOS_INLINE_FUNCTION value_type& reference() const { - return *value; + return *value.data(); } KOKKOS_INLINE_FUNCTION result_view_type view() const { - return result_view_type(value); + return value; + } + + KOKKOS_INLINE_FUNCTION + bool references_scalar() const { + return references_scalar_v; } }; @@ -680,18 +746,19 @@ public: typedef MinMaxLoc reducer; typedef MinMaxLocScalar value_type; - typedef Kokkos::View > result_view_type; + typedef Kokkos::View result_view_type; private: - value_type* value; + result_view_type value; + bool references_scalar_v; public: KOKKOS_INLINE_FUNCTION - MinMaxLoc(value_type& value_): value(&value_) {} + MinMaxLoc(value_type& value_): value(&value_),references_scalar_v(true) {} KOKKOS_INLINE_FUNCTION - MinMaxLoc(const result_view_type& value_): value(value_.data()) {} + MinMaxLoc(const result_view_type& value_): value(value_),references_scalar_v(false) {} //Required KOKKOS_INLINE_FUNCTION @@ -728,12 +795,17 @@ public: KOKKOS_INLINE_FUNCTION value_type& reference() const { - return *value; + return *value.data(); } KOKKOS_INLINE_FUNCTION result_view_type view() const { - return result_view_type(value); + return value; + } + + KOKKOS_INLINE_FUNCTION + bool references_scalar() const { + return references_scalar_v; } }; } @@ -813,7 +885,7 @@ struct ParallelReduceReturnValue + struct ReducerHasTestReferenceFunction + { + template static std::true_type test_func( decltype(&E::references_scalar) ) ; + template static std::false_type test_func(...); + + enum { value = std::is_same(0))>::value }; + }; + + template::value> + struct ParallelReduceFence { + static void fence(const T&) { + Kokkos::fence(); + } + }; + template + struct ParallelReduceFence, false> { + static void fence(const View) {}; + }; + template + struct ParallelReduceFence { + static void fence(const T& reducer) { + if(reducer.references_scalar()) + Kokkos::fence(); + } + }; +} + /** \brief Parallel reduction * * parallel_reduce performs parallel reductions with arbitrary functions - i.e. @@ -959,6 +1062,7 @@ void parallel_reduce(const std::string& label, Kokkos::Impl::is_execution_policy::value >::type * = 0) { Impl::ParallelReduceAdaptor::execute(label,policy,functor,return_value); + Impl::ParallelReduceFence::fence(return_value); } template< class PolicyType, class FunctorType, class ReturnType > @@ -970,6 +1074,7 @@ void parallel_reduce(const PolicyType& policy, Kokkos::Impl::is_execution_policy::value >::type * = 0) { Impl::ParallelReduceAdaptor::execute("",policy,functor,return_value); + Impl::ParallelReduceFence::fence(return_value); } template< class FunctorType, class ReturnType > @@ -979,6 +1084,7 @@ void parallel_reduce(const size_t& policy, ReturnType& return_value) { typedef typename Impl::ParallelReducePolicyType::policy_type policy_type; Impl::ParallelReduceAdaptor::execute("",policy_type(0,policy),functor,return_value); + Impl::ParallelReduceFence::fence(return_value); } template< class FunctorType, class ReturnType > @@ -989,6 +1095,7 @@ void parallel_reduce(const std::string& label, ReturnType& return_value) { typedef typename Impl::ParallelReducePolicyType::policy_type policy_type; Impl::ParallelReduceAdaptor::execute(label,policy_type(0,policy),functor,return_value); + Impl::ParallelReduceFence::fence(return_value); } // ReturnValue as View or Reducer: take by copy to allow for inline construction @@ -1004,6 +1111,7 @@ void parallel_reduce(const std::string& label, >::type * = 0) { ReturnType return_value_impl = return_value; Impl::ParallelReduceAdaptor::execute(label,policy,functor,return_value_impl); + Impl::ParallelReduceFence::fence(return_value); } template< class PolicyType, class FunctorType, class ReturnType > @@ -1016,6 +1124,7 @@ void parallel_reduce(const PolicyType& policy, >::type * = 0) { ReturnType return_value_impl = return_value; Impl::ParallelReduceAdaptor::execute("",policy,functor,return_value_impl); + Impl::ParallelReduceFence::fence(return_value); } template< class FunctorType, class ReturnType > @@ -1026,6 +1135,7 @@ void parallel_reduce(const size_t& policy, typedef typename Impl::ParallelReducePolicyType::policy_type policy_type; ReturnType return_value_impl = return_value; Impl::ParallelReduceAdaptor::execute("",policy_type(0,policy),functor,return_value_impl); + Impl::ParallelReduceFence::fence(return_value); } template< class FunctorType, class ReturnType > @@ -1037,6 +1147,7 @@ void parallel_reduce(const std::string& label, typedef typename Impl::ParallelReducePolicyType::policy_type policy_type; ReturnType return_value_impl = return_value; Impl::ParallelReduceAdaptor::execute(label,policy_type(0,policy),functor,return_value_impl); + Impl::ParallelReduceFence::fence(return_value); } // No Return Argument diff --git a/lib/kokkos/core/src/Kokkos_PointerOwnership.hpp b/lib/kokkos/core/src/Kokkos_PointerOwnership.hpp new file mode 100644 index 0000000000..be76ec3def --- /dev/null +++ b/lib/kokkos/core/src/Kokkos_PointerOwnership.hpp @@ -0,0 +1,74 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +// Experimental unified task-data parallel manycore LDRD + +#ifndef KOKKOS_IMPL_POINTEROWNERSHIP_HPP +#define KOKKOS_IMPL_POINTEROWNERSHIP_HPP + +#include + +#include + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { + +/// Trivial wrapper for raw pointers that express ownership. +template +using OwningRawPtr = T*; + +/// Trivial wrapper for raw pointers that do not express ownership. +template +using ObservingRawPtr = T*; + +} // end namespace Kokkos + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + + + +#endif /* #ifndef KOKKOS_IMPL_POINTEROWNERSHIP_HPP */ + diff --git a/lib/kokkos/core/src/Kokkos_ROCm.hpp b/lib/kokkos/core/src/Kokkos_ROCm.hpp index 469d6b2787..96207e73c6 100644 --- a/lib/kokkos/core/src/Kokkos_ROCm.hpp +++ b/lib/kokkos/core/src/Kokkos_ROCm.hpp @@ -140,7 +140,14 @@ public: static bool wake() ; /** \brief Wait until all dispatched functors complete. A noop for OpenMP. */ - static void fence() ; + static void impl_static_fence(); + + #ifdef KOKKOS_ENABLE_DEPRECATED_CODE + static void fence(); + #else + void fence() const; + #endif + /// \brief Print configuration information to the given output stream. static void print_configuration( std::ostream & , const bool detail = false ); diff --git a/lib/kokkos/core/src/Kokkos_Serial.hpp b/lib/kokkos/core/src/Kokkos_Serial.hpp index 01701e53a2..5821b0c0c5 100644 --- a/lib/kokkos/core/src/Kokkos_Serial.hpp +++ b/lib/kokkos/core/src/Kokkos_Serial.hpp @@ -118,10 +118,16 @@ public: /// return asynchronously, before the functor completes. This /// method does not return until all dispatched functors on this /// device have completed. + static void impl_static_fence() {} + + #ifdef KOKKOS_ENABLE_DEPRECATED_CODE static void fence() {} + #else + void fence() const {} + #endif /** \brief Return the maximum amount of concurrency. */ - static int concurrency() {return 1;}; + static int concurrency() {return 1;} //! Print configuration information to the given output stream. static void print_configuration( std::ostream & , const bool /* detail */ = false ) {} @@ -261,6 +267,20 @@ public: return *this; } + template + friend class TeamPolicyInternal; + + template< class ... OtherProperties > + TeamPolicyInternal(const TeamPolicyInternal& p) { + m_league_size = p.m_league_size; + m_team_scratch_size[0] = p.m_team_scratch_size[0]; + m_thread_scratch_size[0] = p.m_thread_scratch_size[0]; + m_team_scratch_size[1] = p.m_team_scratch_size[1]; + m_thread_scratch_size[1] = p.m_thread_scratch_size[1]; + m_chunk_size = p.m_chunk_size; + } + + //---------------------------------------- #ifdef KOKKOS_ENABLE_DEPRECATED_CODE template< class FunctorType > @@ -302,7 +322,7 @@ public: 20*1024*1024); } /** \brief Specify league size, request team size */ - TeamPolicyInternal( execution_space & + TeamPolicyInternal( const execution_space & , int league_size_request #ifndef KOKKOS_ENABLE_DEPRECATED_CODE , int team_size_request @@ -320,7 +340,7 @@ public: #endif } - TeamPolicyInternal( execution_space & + TeamPolicyInternal( const execution_space & , int league_size_request , const Kokkos::AUTO_t & /* team_size_request */ , int /* vector_length_request */ = 1 ) diff --git a/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp b/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp index 5045e9cbbc..1c3d58af08 100644 --- a/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp +++ b/lib/kokkos/core/src/Kokkos_TaskScheduler.hpp @@ -50,393 +50,203 @@ #if defined( KOKKOS_ENABLE_TASKDAG ) #include +#include //---------------------------------------------------------------------------- #include #include -//---------------------------------------------------------------------------- - -namespace Kokkos { - -// Forward declarations used in Impl::TaskQueue - -template< typename Arg1 = void , typename Arg2 = void > -class Future ; - -template< typename Space > -class TaskScheduler ; - -template< typename Space > -void wait( TaskScheduler< Space > const & ); - -template< typename Space > -struct is_scheduler : public std::false_type {}; - -template< typename Space > -struct is_scheduler< TaskScheduler< Space > > : public std::true_type {}; - -} // namespace Kokkos - +#include #include +#include +#include +#include +#include +#include //---------------------------------------------------------------------------- //---------------------------------------------------------------------------- namespace Kokkos { + namespace Impl { -/*\brief Implementation data for task data management, access, and execution. - * - * CRTP Inheritance structure to allow static_cast from the - * task root type and a task's FunctorType. - * - * TaskBase< Space , ResultType , FunctorType > - * : TaskBase< Space , ResultType , void > - * , FunctorType - * { ... }; - * - * TaskBase< Space , ResultType , void > - * : TaskBase< Space , void , void > - * { ... }; - */ -template< typename Space , typename ResultType , typename FunctorType > -class TaskBase ; +template +class TaskExec; -} // namespace Impl -} // namespace Kokkos +} // end namespace Impl -//---------------------------------------------------------------------------- - -namespace Kokkos { - -/** - * - * Future< space > // value_type == void - * Future< value > // space == Default - * Future< value , space > - * - */ -template< typename Arg1 , typename Arg2 > -class Future { -private: - - template< typename > friend class TaskScheduler ; - template< typename , typename > friend class Future ; - template< typename , typename , typename > friend class Impl::TaskBase ; - - enum { Arg1_is_space = Kokkos::is_space< Arg1 >::value }; - enum { Arg2_is_space = Kokkos::is_space< Arg2 >::value }; - enum { Arg1_is_value = ! Arg1_is_space && - ! std::is_same< Arg1 , void >::value }; - enum { Arg2_is_value = ! Arg2_is_space && - ! std::is_same< Arg2 , void >::value }; - - static_assert( ! ( Arg1_is_space && Arg2_is_space ) - , "Future cannot be given two spaces" ); - - static_assert( ! ( Arg1_is_value && Arg2_is_value ) - , "Future cannot be given two value types" ); - - using ValueType = - typename std::conditional< Arg1_is_value , Arg1 , - typename std::conditional< Arg2_is_value , Arg2 , void - >::type >::type ; - - using Space = - typename std::conditional< Arg1_is_space , Arg1 , - typename std::conditional< Arg2_is_space , Arg2 , void - >::type >::type ; - - using task_base = Impl::TaskBase< void , void , void > ; - using queue_type = Impl::TaskQueue< Space > ; - - task_base * m_task ; - - KOKKOS_INLINE_FUNCTION explicit - Future( task_base * task ) : m_task(0) - { if ( task ) queue_type::assign( & m_task , task ); } - - //---------------------------------------- +template +class BasicTaskScheduler : public Impl::TaskSchedulerBase +{ public: - using execution_space = typename Space::execution_space ; - using value_type = ValueType ; + using scheduler_type = BasicTaskScheduler; + using execution_space = ExecSpace; + using queue_type = QueueType; + using memory_space = typename queue_type::memory_space; + using memory_pool = typename queue_type::memory_pool; + using specialization = Impl::TaskQueueSpecialization; + using member_type = typename specialization::member_type; + using team_scheduler_type = BasicTaskScheduler; + template + using runnable_task_type = Impl::Task; + template + using future_type = Kokkos::BasicFuture; + template + using future_type_for_functor = future_type; - //---------------------------------------- - - KOKKOS_INLINE_FUNCTION - bool is_null() const { return 0 == m_task ; } - - KOKKOS_INLINE_FUNCTION - int reference_count() const - { return 0 != m_task ? m_task->reference_count() : 0 ; } - - //---------------------------------------- - - KOKKOS_INLINE_FUNCTION - void clear() - { if ( m_task ) queue_type::assign( & m_task , (task_base*)0 ); } - - //---------------------------------------- - - KOKKOS_INLINE_FUNCTION - ~Future() { clear(); } - - //---------------------------------------- - - KOKKOS_INLINE_FUNCTION - constexpr Future() noexcept : m_task(0) {} - - KOKKOS_INLINE_FUNCTION - Future( Future && rhs ) - : m_task( rhs.m_task ) { rhs.m_task = 0 ; } - - KOKKOS_INLINE_FUNCTION - Future( const Future & rhs ) - : m_task(0) - { if ( rhs.m_task ) queue_type::assign( & m_task , rhs.m_task ); } - - KOKKOS_INLINE_FUNCTION - Future & operator = ( Future && rhs ) - { - clear(); - m_task = rhs.m_task ; - rhs.m_task = 0 ; - return *this ; - } - - KOKKOS_INLINE_FUNCTION - Future & operator = ( const Future & rhs ) - { - if ( m_task || rhs.m_task ) queue_type::assign( & m_task , rhs.m_task ); - return *this ; - } - - //---------------------------------------- - - template< class A1 , class A2 > - KOKKOS_INLINE_FUNCTION - Future( Future && rhs ) - : m_task( rhs.m_task ) - { - static_assert - ( std::is_same< Space , void >::value || - std::is_same< Space , typename Future::Space >::value - , "Assigned Futures must have the same space" ); - - static_assert - ( std::is_same< value_type , void >::value || - std::is_same< value_type , typename Future::value_type >::value - , "Assigned Futures must have the same value_type" ); - - rhs.m_task = 0 ; - } - - template< class A1 , class A2 > - KOKKOS_INLINE_FUNCTION - Future( const Future & rhs ) - : m_task(0) - { - static_assert - ( std::is_same< Space , void >::value || - std::is_same< Space , typename Future::Space >::value - , "Assigned Futures must have the same space" ); - - static_assert - ( std::is_same< value_type , void >::value || - std::is_same< value_type , typename Future::value_type >::value - , "Assigned Futures must have the same value_type" ); - - if ( rhs.m_task ) queue_type::assign( & m_task , rhs.m_task ); - } - - template< class A1 , class A2 > - KOKKOS_INLINE_FUNCTION - Future & operator = ( const Future & rhs ) - { - static_assert - ( std::is_same< Space , void >::value || - std::is_same< Space , typename Future::Space >::value - , "Assigned Futures must have the same space" ); - - static_assert - ( std::is_same< value_type , void >::value || - std::is_same< value_type , typename Future::value_type >::value - , "Assigned Futures must have the same value_type" ); - - if ( m_task || rhs.m_task ) queue_type::assign( & m_task , rhs.m_task ); - return *this ; - } - - template< class A1 , class A2 > - KOKKOS_INLINE_FUNCTION - Future & operator = ( Future && rhs ) - { - static_assert - ( std::is_same< Space , void >::value || - std::is_same< Space , typename Future::Space >::value - , "Assigned Futures must have the same space" ); - - static_assert - ( std::is_same< value_type , void >::value || - std::is_same< value_type , typename Future::value_type >::value - , "Assigned Futures must have the same value_type" ); - - clear(); - m_task = rhs.m_task ; - rhs.m_task = 0 ; - return *this ; - } - - //---------------------------------------- - - KOKKOS_INLINE_FUNCTION - int is_ready() const noexcept - { return ( 0 == m_task ) || ( ((task_base*) task_base::LockTag) == m_task->m_wait ); } - - KOKKOS_INLINE_FUNCTION - const typename Impl::TaskResult< ValueType >::reference_type - get() const - { - if ( 0 == m_task ) { - Kokkos::abort( "Kokkos:::Future::get ERROR: is_null()"); - } - return Impl::TaskResult< ValueType >::get( m_task ); - } -}; - -// Is a Future with the given execution space -template< typename , typename ExecSpace = void > -struct is_future : public std::false_type {}; - -template< typename Arg1 , typename Arg2 , typename ExecSpace > -struct is_future< Future , ExecSpace > - : public std::integral_constant - < bool , - ( std::is_same< ExecSpace , void >::value || - std::is_same< ExecSpace - , typename Future::execution_space >::value ) - > {}; - -} // namespace Kokkos - -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -namespace Kokkos { - -enum class TaskPriority : int { High = 0 - , Regular = 1 - , Low = 2 }; - -} // namespace Kokkos - -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -namespace Kokkos { -namespace Impl { - -//---------------------------------------------------------------------------- - -template< int TaskEnum , typename DepFutureType > -struct TaskPolicyData -{ - using execution_space = typename DepFutureType::execution_space ; - using scheduler_type = TaskScheduler< execution_space > ; - - enum : int { m_task_type = TaskEnum }; - - scheduler_type const * m_scheduler ; - DepFutureType const m_dependence ; - int m_priority ; - - TaskPolicyData() = delete ; - TaskPolicyData( TaskPolicyData && ) = default ; - TaskPolicyData( TaskPolicyData const & ) = default ; - TaskPolicyData & operator = ( TaskPolicyData && ) = default ; - TaskPolicyData & operator = ( TaskPolicyData const & ) = default ; - - KOKKOS_INLINE_FUNCTION - TaskPolicyData( DepFutureType const & arg_future - , Kokkos::TaskPriority const & arg_priority ) - : m_scheduler( 0 ) - , m_dependence( arg_future ) - , m_priority( static_cast( arg_priority ) ) - {} - - KOKKOS_INLINE_FUNCTION - TaskPolicyData( scheduler_type const & arg_scheduler - , Kokkos::TaskPriority const & arg_priority ) - : m_scheduler( & arg_scheduler ) - , m_dependence() - , m_priority( static_cast( arg_priority ) ) - {} - - KOKKOS_INLINE_FUNCTION - TaskPolicyData( scheduler_type const & arg_scheduler - , DepFutureType const & arg_future - , Kokkos::TaskPriority const & arg_priority ) - : m_scheduler( & arg_scheduler ) - , m_dependence( arg_future ) - , m_priority( static_cast( arg_priority ) ) - {} -}; - -} // namespace Impl -} // namespace Kokkos - -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -namespace Kokkos { - -template< typename ExecSpace > -class TaskScheduler -{ private: using track_type = Kokkos::Impl::SharedAllocationTracker ; - using queue_type = Kokkos::Impl::TaskQueue< ExecSpace > ; - using task_base = Impl::TaskBase< void , void , void > ; + using task_base = Impl::TaskBase; - track_type m_track ; - queue_type * m_queue ; + track_type m_track; + queue_type * m_queue; //---------------------------------------- + template + friend class Impl::TaskQueue; + template + friend struct Impl::TaskQueueSpecialization; + template + friend class Impl::TaskQueueSpecializationConstrained; + template + friend class Impl::TaskTeamMemberAdapter; + template + friend class Impl::TaskExec; + + //---------------------------------------- + + KOKKOS_INLINE_FUNCTION + BasicTaskScheduler( + track_type arg_track, + queue_type* arg_queue + ) + : m_track(std::move(arg_track)), + m_queue(std::move(arg_queue)) + { } + + KOKKOS_INLINE_FUNCTION + team_scheduler_type get_team_scheduler(int team_rank) const { + return { m_track, &m_queue->get_team_queue(team_rank) }; + } + + //---------------------------------------- + + KOKKOS_INLINE_FUNCTION + static constexpr task_base* _get_task_ptr(std::nullptr_t) { return nullptr; } + + template + KOKKOS_INLINE_FUNCTION + static constexpr task_base* _get_task_ptr(future_type&& f) + { + return f.m_task; + } + + template< int TaskEnum , typename DepTaskType , typename FunctorType > + KOKKOS_FUNCTION + Kokkos::BasicFuture + _spawn_impl( + DepTaskType* arg_predecessor_task, + TaskPriority arg_priority, + typename task_base::function_type arg_function, + typename task_base::destroy_type arg_destroy, + FunctorType&& arg_functor + ) + { + using functor_future_type = future_type_for_functor::type>; + using task_type = Impl::Task; + + //---------------------------------------- + // Give single-thread back-ends an opportunity to clear + // queue of ready tasks before allocating a new task + + // TODO @tasking @optimization DSH re-enable this, maybe? + // specialization::iff_single_thread_recursive_execute(scheduler); + + //---------------------------------------- + + functor_future_type f ; + + // Allocate task from memory pool + + const size_t alloc_size = + m_queue->template spawn_allocation_size< FunctorType >(); + + void* task_storage = m_queue->allocate(alloc_size); + + if (task_storage) { + + // Placement new construction + // Reference count starts at two: + // +1 for the matching decrement when task is complete + // +1 for the future + f.m_task = new (task_storage) task_type( std::forward(arg_functor) ); + + f.m_task->m_apply = arg_function; + //f.m_task->m_destroy = arg_destroy; + f.m_task->m_queue = m_queue; + f.m_task->m_next = arg_predecessor_task; + f.m_task->m_ref_count = 2; + f.m_task->m_alloc_size = alloc_size; + f.m_task->m_task_type = TaskEnum; + f.m_task->m_priority = (int16_t)arg_priority; + + Kokkos::memory_fence(); + + // The dependence (if any) is processed immediately + // within the schedule function, as such the dependence's + // reference count does not need to be incremented for + // the assignment. + + m_queue->schedule_runnable( f.m_task ); + // This task may be updated or executed at any moment, + // even during the call to 'schedule'. + } + + return f; + + } + public: - using execution_space = ExecSpace ; - using memory_space = typename queue_type::memory_space ; - using memory_pool = typename queue_type::memory_pool ; - using member_type = - typename Kokkos::Impl::TaskQueueSpecialization< ExecSpace >::member_type ; KOKKOS_INLINE_FUNCTION - TaskScheduler() : m_track(), m_queue(0) {} + BasicTaskScheduler() : m_track(), m_queue(0) {} KOKKOS_INLINE_FUNCTION - TaskScheduler( TaskScheduler && rhs ) - : m_track( rhs.m_track ), m_queue( rhs.m_queue ) {} + BasicTaskScheduler( BasicTaskScheduler && rhs ) noexcept + : m_track(rhs.m_track), // probably should be a move, but this is deprecated code anyway + m_queue(std::move(rhs.m_queue)) + { } KOKKOS_INLINE_FUNCTION - TaskScheduler( TaskScheduler const & rhs ) - : m_track( rhs.m_track ), m_queue( rhs.m_queue ) {} + BasicTaskScheduler( BasicTaskScheduler const & rhs ) + : m_track(rhs.m_track), + m_queue(rhs.m_queue) + { } KOKKOS_INLINE_FUNCTION - TaskScheduler & operator = ( TaskScheduler && rhs ) - { m_track = rhs.m_track ; m_queue = rhs.m_queue ; return *this ; } + BasicTaskScheduler& operator=(BasicTaskScheduler&& rhs) noexcept + { + m_track = rhs.m_track; // probably should be a move, but this is deprecated code anyway + m_queue = std::move(rhs.m_queue); + return *this; + } KOKKOS_INLINE_FUNCTION - TaskScheduler & operator = ( TaskScheduler const & rhs ) - { m_track = rhs.m_track ; m_queue = rhs.m_queue ; return *this ; } + BasicTaskScheduler& operator=(BasicTaskScheduler const& rhs) + { + m_track = rhs.m_track; + m_queue = rhs.m_queue; + return *this; + } - TaskScheduler( memory_pool const & arg_memory_pool ) - : m_track() - , m_queue(0) + explicit BasicTaskScheduler(memory_pool const & arg_memory_pool) noexcept + : m_track(), m_queue(0) { typedef Kokkos::Impl::SharedAllocationRecord < memory_space , typename queue_type::Destroy > @@ -455,13 +265,13 @@ public: m_track.assign_allocated_record_to_uninitialized( record ); } - TaskScheduler( memory_space const & arg_memory_space + BasicTaskScheduler( memory_space const & arg_memory_space , size_t const mempool_capacity , unsigned const mempool_min_block_size // = 1u << 6 , unsigned const mempool_max_block_size // = 1u << 10 , unsigned const mempool_superblock_size // = 1u << 12 ) - : TaskScheduler( memory_pool( arg_memory_space + : BasicTaskScheduler( memory_pool( arg_memory_space , mempool_capacity , mempool_min_block_size , mempool_max_block_size @@ -470,6 +280,12 @@ public: //---------------------------------------- + KOKKOS_INLINE_FUNCTION + queue_type& queue() const noexcept { + KOKKOS_EXPECTS(m_queue != nullptr); + return *m_queue; + } + KOKKOS_INLINE_FUNCTION memory_pool * memory() const noexcept { return m_queue ? &( m_queue->m_memory ) : (memory_pool*) 0 ; } @@ -486,216 +302,173 @@ public: size_t when_all_allocation_size( int narg ) const { return m_queue->when_all_allocation_size( narg ); } + //---------------------------------------- - template< int TaskEnum , typename DepFutureType , typename FunctorType > + template KOKKOS_FUNCTION static - Kokkos::Future< typename FunctorType::value_type , execution_space > - spawn( Impl::TaskPolicyData const & arg_policy - , typename task_base::function_type arg_function - , FunctorType && arg_functor - ) - { - using value_type = typename FunctorType::value_type ; - using future_type = Future< value_type , execution_space > ; - using task_type = Impl::TaskBase< execution_space - , value_type - , FunctorType > ; + Kokkos::BasicFuture + spawn( + Impl::TaskPolicyWithScheduler&& arg_policy, + typename task_base::function_type arg_function, + typename task_base::destroy_type arg_destroy, + FunctorType&& arg_functor + ) + { + return std::move(arg_policy.scheduler()).template _spawn_impl( + _get_task_ptr(std::move(arg_policy.predecessor())), + arg_policy.priority(), + arg_function, + arg_destroy, + std::forward(arg_functor) + ); + } - queue_type * const queue = - arg_policy.m_scheduler ? arg_policy.m_scheduler->m_queue : ( - arg_policy.m_dependence.m_task - ? static_cast(arg_policy.m_dependence.m_task->m_queue) - : (queue_type*) 0 ); + template + KOKKOS_FUNCTION + future_type_for_functor::type> + spawn( + Impl::TaskPolicyWithPredecessor&& arg_policy, + FunctorType&& arg_functor + ) + { + using task_type = runnable_task_type; + typename task_type::function_type const ptr = task_type::apply; + typename task_type::destroy_type const dtor = task_type::destroy; - if ( 0 == queue ) { - Kokkos::abort("Kokkos spawn requires scheduler or non-null Future"); - } + return _spawn_impl( + _get_task_ptr(std::move(arg_policy).predecessor()), + arg_policy.priority(), + ptr, dtor, + std::forward(arg_functor) + ); + } - if ( arg_policy.m_dependence.m_task != 0 && - arg_policy.m_dependence.m_task->m_queue != queue ) { - Kokkos::abort("Kokkos spawn given incompatible scheduler and Future"); - } - - //---------------------------------------- - // Give single-thread back-ends an opportunity to clear - // queue of ready tasks before allocating a new task - - queue->iff_single_thread_recursive_execute(); - - //---------------------------------------- - - future_type f ; - - // Allocate task from memory pool - - const size_t alloc_size = - queue->template spawn_allocation_size< FunctorType >(); - - f.m_task = - reinterpret_cast< task_type * >(queue->allocate(alloc_size) ); - - if ( f.m_task ) { - - // Placement new construction - // Reference count starts at two: - // +1 for the matching decrement when task is complete - // +1 for the future - new ( f.m_task ) task_type( std::move(arg_functor) ); - - f.m_task->m_apply = arg_function ; - f.m_task->m_queue = queue ; - f.m_task->m_next = arg_policy.m_dependence.m_task ; - f.m_task->m_ref_count = 2 ; - f.m_task->m_alloc_size = alloc_size ; - f.m_task->m_task_type = arg_policy.m_task_type ; - f.m_task->m_priority = arg_policy.m_priority ; - - Kokkos::memory_fence(); - - // The dependence (if any) is processed immediately - // within the schedule function, as such the dependence's - // reference count does not need to be incremented for - // the assignment. - - queue->schedule_runnable( f.m_task ); - // This task may be updated or executed at any moment, - // even during the call to 'schedule'. - } - - return f ; - } - - template< typename FunctorType , typename A1 , typename A2 > + template KOKKOS_FUNCTION static void - respawn( FunctorType * arg_self - , Future const & arg_dependence - , TaskPriority const & arg_priority - ) - { - // Precondition: task is in Executing state + respawn( + FunctorType* arg_self, + BasicFuture const & arg_dependence, + TaskPriority const & arg_priority + ) { + // Precondition: task is in Executing state - using value_type = typename FunctorType::value_type ; - using task_type = Impl::TaskBase< execution_space - , value_type - , FunctorType > ; + using value_type = typename FunctorType::value_type ; + using task_type = Impl::Task; - task_type * const task = static_cast< task_type * >( arg_self ); + task_type * const task = static_cast< task_type * >( arg_self ); - task->m_priority = static_cast(arg_priority); + task->m_priority = static_cast(arg_priority); - task->add_dependence( arg_dependence.m_task ); + task->add_dependence( arg_dependence.m_task ); - // Postcondition: task is in Executing-Respawn state - } + // Postcondition: task is in Executing-Respawn state + } template< typename FunctorType > KOKKOS_FUNCTION static void - respawn( FunctorType * arg_self - , TaskScheduler const & - , TaskPriority const & arg_priority - ) - { - // Precondition: task is in Executing state + respawn( + FunctorType* arg_self, + BasicTaskScheduler const &, + TaskPriority const & arg_priority + ) + { + // Precondition: task is in Executing state - using value_type = typename FunctorType::value_type ; - using task_type = Impl::TaskBase< execution_space - , value_type - , FunctorType > ; + using value_type = typename FunctorType::value_type; + using task_type = Impl::Task; - task_type * const task = static_cast< task_type * >( arg_self ); + task_type * const task = static_cast< task_type * >( arg_self ); - task->m_priority = static_cast(arg_priority); + task->m_priority = static_cast(arg_priority); - task->add_dependence( (task_base*) 0 ); + task->add_dependence( (task_base*) 0 ); - // Postcondition: task is in Executing-Respawn state - } + // Postcondition: task is in Executing-Respawn state + } //---------------------------------------- /**\brief Return a future that is complete * when all input futures are complete. */ - template< typename A1 , typename A2 > - KOKKOS_FUNCTION static - Future< execution_space > - when_all( Future< A1 , A2 > const arg[] , int narg ) - { - using future_type = Future< execution_space > ; + template + KOKKOS_FUNCTION + BasicFuture< void, scheduler_type > + when_all(BasicFuture const arg[], int narg) + { - future_type f ; + future_type f ; - if ( narg ) { + if ( narg ) { - queue_type * queue = 0 ; + queue_type* q = m_queue; - for ( int i = 0 ; i < narg ; ++i ) { - task_base * const t = arg[i].m_task ; - if ( 0 != t ) { - // Increment reference count to track subsequent assignment. - Kokkos::atomic_increment( &(t->m_ref_count) ); - if ( queue == 0 ) { - queue = static_cast< queue_type * >( t->m_queue ); - } - else if ( queue != static_cast< queue_type * >( t->m_queue ) ) { - Kokkos::abort("Kokkos when_all Futures must be in the same scheduler" ); - } - } - } + //BasicTaskScheduler const* scheduler_ptr = nullptr; - if ( queue != 0 ) { - - size_t const alloc_size = queue->when_all_allocation_size( narg ); - - f.m_task = - reinterpret_cast< task_base * >( queue->allocate( alloc_size ) ); - - if ( f.m_task ) { - - // Reference count starts at two: - // +1 to match decrement when task completes - // +1 for the future - - new( f.m_task ) task_base(); - - f.m_task->m_queue = queue ; - f.m_task->m_ref_count = 2 ; - f.m_task->m_alloc_size = alloc_size ; - f.m_task->m_dep_count = narg ; - f.m_task->m_task_type = task_base::Aggregate ; - - // Assign dependences, reference counts were already incremented - - task_base * volatile * const dep = - f.m_task->aggregate_dependences(); - - for ( int i = 0 ; i < narg ; ++i ) { dep[i] = arg[i].m_task ; } - - Kokkos::memory_fence(); - - queue->schedule_aggregate( f.m_task ); - // this when_all may be processed at any moment + for ( int i = 0 ; i < narg ; ++i ) { + task_base * const t = arg[i].m_task ; + if ( nullptr != t ) { + // Increment reference count to track subsequent assignment. + Kokkos::atomic_increment( &(t->m_ref_count) ); + if(q != static_cast< queue_type const* >(t->m_queue)) { + Kokkos::abort("Kokkos when_all Futures must be in the same scheduler" ); } } } - return f ; + if ( q != 0 ) { // this should probably handle the queue == 0 case, but this is deprecated code anyway + + size_t const alloc_size = q->when_all_allocation_size( narg ); + + f.m_task = + reinterpret_cast< task_base * >( q->allocate( alloc_size ) ); + //f.m_scheduler = *scheduler_ptr; + + if ( f.m_task ) { + + // Reference count starts at two: + // +1 to match decrement when task completes + // +1 for the future + + new( f.m_task ) task_base(); + + f.m_task->m_queue = q; + f.m_task->m_ref_count = 2 ; + f.m_task->m_alloc_size = static_cast(alloc_size); + f.m_task->m_dep_count = narg ; + f.m_task->m_task_type = task_base::Aggregate ; + + // Assign dependences, reference counts were already incremented + + task_base * volatile * const dep = + f.m_task->aggregate_dependences(); + + for ( int i = 0 ; i < narg ; ++i ) { dep[i] = arg[i].m_task ; } + + Kokkos::memory_fence(); + + q->schedule_aggregate( f.m_task ); + // this when_all may be processed at any moment + } + } } + return f ; + } + template < class F > KOKKOS_FUNCTION - Future< execution_space > + BasicFuture< void, scheduler_type > when_all( int narg , F const func ) { using input_type = decltype( func(0) ); - using future_type = Future< execution_space > ; static_assert( is_future< input_type >::value , "Functor must return a Kokkos::Future" ); - future_type f ; + future_type f ; if ( 0 == narg ) return f ; @@ -711,12 +484,16 @@ public: // +1 for the future new( f.m_task ) task_base(); + //f.m_scheduler = *this; - f.m_task->m_queue = m_queue ; - f.m_task->m_ref_count = 2 ; - f.m_task->m_alloc_size = alloc_size ; - f.m_task->m_dep_count = narg ; - f.m_task->m_task_type = task_base::Aggregate ; + //f.m_task->m_scheduler = &f.m_scheduler; + f.m_task->m_queue = m_queue; + f.m_task->m_ref_count = 2 ; + f.m_task->m_alloc_size = static_cast(alloc_size); + f.m_task->m_dep_count = narg ; + f.m_task->m_task_type = task_base::Aggregate ; + //f.m_task->m_apply = nullptr; + //f.m_task->m_destroy = nullptr; // Assign dependences, reference counts were already incremented @@ -727,9 +504,10 @@ public: const input_type arg_f = func(i); if ( 0 != arg_f.m_task ) { - if ( m_queue != static_cast< queue_type * >( arg_f.m_task->m_queue ) ) { - Kokkos::abort("Kokkos when_all Futures must be in the same scheduler" ); - } + // Not scheduled, so task scheduler is not yet set + //if ( m_queue != static_cast< BasicTaskScheduler const * >( arg_f.m_task->m_scheduler )->m_queue ) { + // Kokkos::abort("Kokkos when_all Futures must be in the same scheduler" ); + //} // Increment reference count to track subsequent assignment. Kokkos::atomic_increment( &(arg_f.m_task->m_ref_count) ); dep[i] = arg_f.m_task ; @@ -764,9 +542,9 @@ public: //---------------------------------------- - template< typename S > + template friend - void Kokkos::wait( Kokkos::TaskScheduler< S > const & ); + void wait(Kokkos::BasicTaskScheduler const&); }; @@ -780,84 +558,122 @@ namespace Kokkos { //---------------------------------------------------------------------------- // Construct a TaskTeam execution policy -template< typename T > -Kokkos::Impl::TaskPolicyData - < Kokkos::Impl::TaskBase::TaskTeam - , typename std::conditional< Kokkos::is_future< T >::value , T , - typename Kokkos::Future< typename T::execution_space > >::type - > +template +Impl::TaskPolicyWithPredecessor< + Impl::TaskType::TaskTeam, + Kokkos::BasicFuture +> KOKKOS_INLINE_FUNCTION -TaskTeam( T const & arg - , TaskPriority const & arg_priority = TaskPriority::Regular - ) +TaskTeam( + Kokkos::BasicFuture arg_future, + TaskPriority arg_priority = TaskPriority::Regular +) { - static_assert( Kokkos::is_future::value || - Kokkos::is_scheduler::value - , "Kokkos TaskTeam argument must be Future or TaskScheduler" ); - - return - Kokkos::Impl::TaskPolicyData - < Kokkos::Impl::TaskBase::TaskTeam - , typename std::conditional< Kokkos::is_future< T >::value , T , - typename Kokkos::Future< typename T::execution_space > >::type - >( arg , arg_priority ); + return { std::move(arg_future), arg_priority }; } -template< typename E , typename F > -Kokkos::Impl:: - TaskPolicyData< Kokkos::Impl::TaskBase::TaskTeam , F > +template +Impl::TaskPolicyWithScheduler< + Impl::TaskType::TaskTeam, Scheduler +> KOKKOS_INLINE_FUNCTION -TaskTeam( TaskScheduler const & arg_scheduler - , F const & arg_future - , typename std::enable_if< Kokkos::is_future::value , - TaskPriority >::type const & arg_priority = TaskPriority::Regular - ) +TaskTeam( + Scheduler arg_scheduler, + typename std::enable_if< + Kokkos::is_scheduler::value, + TaskPriority + >::type arg_priority = TaskPriority::Regular +) { - return - Kokkos::Impl::TaskPolicyData - < Kokkos::Impl::TaskBase::TaskTeam , F > - ( arg_scheduler , arg_future , arg_priority ); + return { std::move(arg_scheduler), arg_priority }; +} + +template< + class Scheduler, + class PredecessorFuture +> +Impl::TaskPolicyWithScheduler< + Kokkos::Impl::TaskType::TaskTeam, + Scheduler, + PredecessorFuture +> +KOKKOS_INLINE_FUNCTION +TaskTeam( + Scheduler arg_scheduler, + PredecessorFuture arg_future, + typename std::enable_if< + Kokkos::is_scheduler::value + && Kokkos::is_future::value, + TaskPriority + >::type arg_priority = TaskPriority::Regular +) +{ + static_assert( + std::is_same::value, + "Can't create a task policy from a scheduler and a future from a different scheduler" + ); + + return { std::move(arg_scheduler), std::move(arg_future), arg_priority }; } // Construct a TaskSingle execution policy -template< typename T > -Kokkos::Impl::TaskPolicyData - < Kokkos::Impl::TaskBase::TaskSingle - , typename std::conditional< Kokkos::is_future< T >::value , T , - typename Kokkos::Future< typename T::execution_space > >::type - > +template +Impl::TaskPolicyWithPredecessor< + Impl::TaskType::TaskSingle, + Kokkos::BasicFuture +> KOKKOS_INLINE_FUNCTION -TaskSingle( T const & arg - , TaskPriority const & arg_priority = TaskPriority::Regular - ) +TaskSingle( + Kokkos::BasicFuture arg_future, + TaskPriority arg_priority = TaskPriority::Regular +) { - static_assert( Kokkos::is_future::value || - Kokkos::is_scheduler::value - , "Kokkos TaskSingle argument must be Future or TaskScheduler" ); - - return - Kokkos::Impl::TaskPolicyData - < Kokkos::Impl::TaskBase::TaskSingle - , typename std::conditional< Kokkos::is_future< T >::value , T , - typename Kokkos::Future< typename T::execution_space > >::type - >( arg , arg_priority ); + return { std::move(arg_future), arg_priority }; } -template< typename E , typename F > -Kokkos::Impl:: - TaskPolicyData< Kokkos::Impl::TaskBase::TaskSingle , F > +template +Impl::TaskPolicyWithScheduler< + Impl::TaskType::TaskSingle, Scheduler +> KOKKOS_INLINE_FUNCTION -TaskSingle( TaskScheduler const & arg_scheduler - , F const & arg_future - , typename std::enable_if< Kokkos::is_future::value , - TaskPriority >::type const & arg_priority = TaskPriority::Regular - ) +TaskSingle( + Scheduler arg_scheduler, + typename std::enable_if< + Kokkos::is_scheduler::value, + TaskPriority + >::type arg_priority = TaskPriority::Regular +) { - return - Kokkos::Impl::TaskPolicyData - < Kokkos::Impl::TaskBase::TaskSingle , F > - ( arg_scheduler , arg_future , arg_priority ); + return { std::move(arg_scheduler), arg_priority }; +} + +template< + class Scheduler, + class PredecessorFuture +> +Impl::TaskPolicyWithScheduler< + Kokkos::Impl::TaskType::TaskSingle, + Scheduler, + PredecessorFuture +> +KOKKOS_INLINE_FUNCTION +TaskSingle( + Scheduler arg_scheduler, + PredecessorFuture arg_future, + typename std::enable_if< + Kokkos::is_scheduler::value + && Kokkos::is_future::value, + TaskPriority + >::type arg_priority = TaskPriority::Regular +) +{ + static_assert( + std::is_same::value, + "Can't create a task policy from a scheduler and a future from a different scheduler" + ); + + return { std::move(arg_scheduler), std::move(arg_future), arg_priority }; } //---------------------------------------------------------------------------- @@ -868,34 +684,31 @@ TaskSingle( TaskScheduler const & arg_scheduler * 2) With scheduler or dependence * 3) High, Normal, or Low priority */ -template< int TaskEnum - , typename DepFutureType - , typename FunctorType > -Future< typename FunctorType::value_type - , typename DepFutureType::execution_space > -host_spawn( Impl::TaskPolicyData const & arg_policy - , FunctorType && arg_functor - ) -{ - using exec_space = typename DepFutureType::execution_space ; - using scheduler = TaskScheduler< exec_space > ; +template +typename Scheduler::template future_type_for_functor::type> +host_spawn( + Impl::TaskPolicyWithScheduler arg_policy, + FunctorType&& arg_functor +) { + using scheduler_type = Scheduler; + using task_type = + typename scheduler_type::template runnable_task_type; - typedef Impl::TaskBase< exec_space - , typename FunctorType::value_type - , FunctorType - > task_type ; - - static_assert( TaskEnum == task_type::TaskTeam || - TaskEnum == task_type::TaskSingle - , "Kokkos host_spawn requires TaskTeam or TaskSingle" ); + static_assert( + TaskEnum == Impl::TaskType::TaskTeam || TaskEnum == Impl::TaskType::TaskSingle, + "Kokkos host_spawn requires TaskTeam or TaskSingle" + ); // May be spawning a Cuda task, must use the specialization // to query on-device function pointer. - typename task_type::function_type const ptr = - Kokkos::Impl::TaskQueueSpecialization< exec_space >:: - template get_function_pointer< task_type >(); + typename task_type::function_type ptr; + typename task_type::destroy_type dtor; + Kokkos::Impl::TaskQueueSpecialization< scheduler_type >:: + template get_function_pointer< task_type >(ptr, dtor); - return scheduler::spawn( arg_policy , ptr , std::move(arg_functor) ); + return scheduler_type::spawn( + std::move(arg_policy), ptr, dtor, std::forward(arg_functor) + ); } /**\brief A task spawns a task with options @@ -904,39 +717,38 @@ host_spawn( Impl::TaskPolicyData const & arg_policy * 2) With scheduler or dependence * 3) High, Normal, or Low priority */ -template< int TaskEnum - , typename DepFutureType - , typename FunctorType > -Future< typename FunctorType::value_type - , typename DepFutureType::execution_space > +template +typename Scheduler::template future_type_for_functor::type> KOKKOS_INLINE_FUNCTION -task_spawn( Impl::TaskPolicyData const & arg_policy - , FunctorType && arg_functor - ) +task_spawn( + Impl::TaskPolicyWithScheduler arg_policy, + FunctorType&& arg_functor +) { - using exec_space = typename DepFutureType::execution_space ; - using scheduler = TaskScheduler< exec_space > ; + using scheduler_type = Scheduler; - typedef Impl::TaskBase< exec_space - , typename FunctorType::value_type - , FunctorType - > task_type ; + using task_type = + typename scheduler_type::template runnable_task_type; -#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST ) && \ - defined( KOKKOS_ENABLE_CUDA ) + #if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST ) && \ + defined( KOKKOS_ENABLE_CUDA ) - static_assert( ! std::is_same< Kokkos::Cuda , exec_space >::value - , "Error calling Kokkos::task_spawn for Cuda space within Host code" ); + static_assert( ! std::is_same< Kokkos::Cuda , typename Scheduler::execution_space >::value + , "Error calling Kokkos::task_spawn for Cuda space within Host code" ); -#endif + #endif - static_assert( TaskEnum == task_type::TaskTeam || - TaskEnum == task_type::TaskSingle - , "Kokkos host_spawn requires TaskTeam or TaskSingle" ); + static_assert( + TaskEnum == Impl::TaskType::TaskTeam || TaskEnum == Impl::TaskType::TaskSingle, + "Kokkos task_spawn requires TaskTeam or TaskSingle" + ); typename task_type::function_type const ptr = task_type::apply ; + typename task_type::destroy_type const dtor = task_type::destroy ; - return scheduler::spawn( arg_policy , ptr , std::move(arg_functor) ); + return scheduler_type::spawn(std::move(arg_policy), ptr, dtor, + std::forward(arg_functor) + ); } /**\brief A task respawns itself with options @@ -956,36 +768,42 @@ respawn( FunctorType * arg_self Kokkos::is_scheduler::value , "Kokkos respawn argument must be Future or TaskScheduler" ); - TaskScheduler< typename T::execution_space >:: - respawn( arg_self , arg , arg_priority ); + T::scheduler_type::respawn( + arg_self , arg , arg_priority + ); } //---------------------------------------------------------------------------- -template< typename A1 , typename A2 > -KOKKOS_INLINE_FUNCTION -Future< typename Future< A1 , A2 >::execution_space > -when_all( Future< A1 , A2 > const arg[] - , int narg - ) -{ - return TaskScheduler< typename Future::execution_space >:: - when_all( arg , narg ); -} +//template +//KOKKOS_INLINE_FUNCTION +//BasicFuture +//when_all(BasicFuture const arg[], int narg) +//{ +// return BasicFuture::scheduler_type::when_all(arg, narg); +//} //---------------------------------------------------------------------------- // Wait for all runnable tasks to complete -template< typename ExecSpace > +template inline -void wait( TaskScheduler< ExecSpace > const & scheduler ) -{ scheduler.m_queue->execute(); } +void wait(BasicTaskScheduler const& scheduler) +{ + using scheduler_type = BasicTaskScheduler; + scheduler_type::specialization::execute(scheduler); + //scheduler.m_queue->execute(); +} } // namespace Kokkos //---------------------------------------------------------------------------- //---------------------------------------------------------------------------- +//////////////////////////////////////////////////////////////////////////////// +// END OLD CODE +//////////////////////////////////////////////////////////////////////////////// + #endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ #endif /* #ifndef KOKKOS_TASKSCHEDULER_HPP */ diff --git a/lib/kokkos/core/src/Kokkos_TaskScheduler_fwd.hpp b/lib/kokkos/core/src/Kokkos_TaskScheduler_fwd.hpp new file mode 100644 index 0000000000..79d502c729 --- /dev/null +++ b/lib/kokkos/core/src/Kokkos_TaskScheduler_fwd.hpp @@ -0,0 +1,249 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_TASKSCHEDULER_FWD_HPP +#define KOKKOS_TASKSCHEDULER_FWD_HPP + +//---------------------------------------------------------------------------- + +#include +#if defined( KOKKOS_ENABLE_TASKDAG ) + +#include +//---------------------------------------------------------------------------- + +namespace Kokkos { + +// Forward declarations used in Impl::TaskQueue + +template +class BasicFuture; + +template +class SimpleTaskScheduler; + +template +class BasicTaskScheduler; + +template< typename Space > +struct is_scheduler : public std::false_type {}; + +template +struct is_scheduler> : public std::true_type {}; + +template +struct is_scheduler> : public std::true_type {}; + +enum class TaskPriority : int { + High = 0, + Regular = 1, + Low = 2 +}; + +} // namespace Kokkos + +//---------------------------------------------------------------------------- + +namespace Kokkos { + +template +class MemoryPool; + +namespace Impl { + +template +class TaskNode; + +class TaskBase; + +/*\brief Implementation data for task data management, access, and execution. + * (Deprecated) + * CRTP Inheritance structure to allow static_cast from the + * task root type and a task's FunctorType. + * + * TaskBase< Space , ResultType , FunctorType > + * : TaskBase< Space , ResultType , void > + * , FunctorType + * { ... }; + * + * TaskBase< Space , ResultType , void > + * : TaskBase< Space , void , void > + * { ... }; + */ +template< typename Space , typename ResultType , typename FunctorType > +class Task; + +class TaskQueueBase; + +template< typename Space, typename MemorySpace> +class TaskQueue; + +template< typename ExecSpace, typename MemorySpace> +class TaskQueueMultiple; + +template< + typename ExecSpace, typename MemSpace, typename TaskQueueTraits, + class MemoryPool = Kokkos::MemoryPool> +> +class SingleTaskQueue; + +template< typename ExecSpace, typename MemSpace, typename TaskQueueTraits, class MemoryPool> +class MultipleTaskQueue; + +struct TaskQueueTraitsLockBased; + +template +struct TaskQueueTraitsChaseLev; + +template< typename ResultType > +struct TaskResult; + +struct TaskSchedulerBase; + +template +struct default_tasking_memory_space_for_execution_space +{ + using type = typename ExecSpace::memory_space; +}; + +#if defined( KOKKOS_ENABLE_CUDA ) +template <> +struct default_tasking_memory_space_for_execution_space +{ + using type = Kokkos::CudaUVMSpace; +}; +#endif + +template +using default_tasking_memory_space_for_execution_space_t = + typename default_tasking_memory_space_for_execution_space::type; + +} // namespace Impl +} // namespace Kokkos + +//---------------------------------------------------------------------------- + +namespace Kokkos { + +template< typename Space > +using DeprecatedTaskScheduler = BasicTaskScheduler< + Space, + Impl::TaskQueue> +>; + +template< typename Space > +using DeprecatedTaskSchedulerMultiple = BasicTaskScheduler< + Space, + Impl::TaskQueueMultiple> +>; + +template< typename Space > +using TaskScheduler = SimpleTaskScheduler< + Space, + Impl::SingleTaskQueue< + Space, + Impl::default_tasking_memory_space_for_execution_space_t, + Impl::TaskQueueTraitsLockBased + > +>; + +template< typename Space > +using TaskSchedulerMultiple = SimpleTaskScheduler< + Space, + Impl::MultipleTaskQueue< + Space, + Impl::default_tasking_memory_space_for_execution_space_t, + Impl::TaskQueueTraitsLockBased, + Kokkos::MemoryPool< + Kokkos::Device< + Space, + Impl::default_tasking_memory_space_for_execution_space_t + > + > + > +>; + +template< typename Space > +using ChaseLevTaskScheduler = SimpleTaskScheduler< + Space, + Impl::MultipleTaskQueue< + Space, + Impl::default_tasking_memory_space_for_execution_space_t, + Impl::TaskQueueTraitsChaseLev<>, + Kokkos::MemoryPool< + Kokkos::Device< + Space, + Impl::default_tasking_memory_space_for_execution_space_t + > + > + > +>; + +template +void wait(BasicTaskScheduler const&); + +namespace Impl { + +struct TaskSchedulerBase { }; + +class TaskQueueBase { }; + +template +class TaskQueueSpecializationConstrained { }; + +template +struct TaskQueueSpecialization : TaskQueueSpecializationConstrained { }; + +template +struct TaskPolicyData; + + +} // end namespace Impl + +} // namespace Kokkos + +//---------------------------------------------------------------------------- + +#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ +#endif /* #ifndef KOKKOS_TASKSCHEDULER_FWD_HPP */ + diff --git a/lib/kokkos/core/src/Kokkos_Threads.hpp b/lib/kokkos/core/src/Kokkos_Threads.hpp index d5e684e4ea..03dab1acaf 100644 --- a/lib/kokkos/core/src/Kokkos_Threads.hpp +++ b/lib/kokkos/core/src/Kokkos_Threads.hpp @@ -105,7 +105,13 @@ public: /// return asynchronously, before the functor completes. This /// method does not return until all dispatched functors on this /// device have completed. + static void impl_static_fence(); + + #ifdef KOKKOS_ENABLE_DEPRECATED_CODE static void fence(); + #else + void fence() const; + #endif /** \brief Return the maximum amount of concurrency. */ static int concurrency(); diff --git a/lib/kokkos/core/src/Kokkos_View.hpp b/lib/kokkos/core/src/Kokkos_View.hpp index 754a0ab8c0..3fe8e6f067 100644 --- a/lib/kokkos/core/src/Kokkos_View.hpp +++ b/lib/kokkos/core/src/Kokkos_View.hpp @@ -74,7 +74,11 @@ template< class DataType , class ArrayLayout struct ViewDataAnalysis ; template< class , class ... > -class ViewMapping { public: enum { is_assignable = false }; }; +class ViewMapping { + public: + enum { is_assignable_data_type = false }; + enum { is_assignable = false }; +}; @@ -97,6 +101,7 @@ std::size_t count_valid_integers(const IntType i0, } +#ifndef KOKKOS_ENABLE_DEPRECATED_CODE KOKKOS_INLINE_FUNCTION void runtime_check_rank_device(const size_t dyn_rank, const bool is_void_spec, @@ -109,8 +114,6 @@ void runtime_check_rank_device(const size_t dyn_rank, const size_t i6, const size_t i7 ){ -#ifndef KOKKOS_ENABLE_DEPRECATED_CODE - if ( is_void_spec ) { const size_t num_passed_args = count_valid_integers(i0, i1, i2, i3, i4, i5, i6, i7); @@ -121,10 +124,25 @@ void runtime_check_rank_device(const size_t dyn_rank, } } -#endif } +#else +KOKKOS_INLINE_FUNCTION +void runtime_check_rank_device(const size_t , + const bool , + const size_t , + const size_t , + const size_t , + const size_t , + const size_t , + const size_t , + const size_t , + const size_t ){ + +} +#endif #ifdef KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST +#ifndef KOKKOS_ENABLE_DEPRECATED_CODE KOKKOS_INLINE_FUNCTION void runtime_check_rank_host(const size_t dyn_rank, const bool is_void_spec, @@ -137,7 +155,6 @@ void runtime_check_rank_host(const size_t dyn_rank, const size_t i6, const size_t i7, const std::string & label ){ -#ifndef KOKKOS_ENABLE_DEPRECATED_CODE if ( is_void_spec ) { const size_t num_passed_args = count_valid_integers(i0, i1, i2, i3, @@ -150,8 +167,20 @@ void runtime_check_rank_host(const size_t dyn_rank, Kokkos::abort(message.c_str()) ; } } -#endif } +#else +KOKKOS_INLINE_FUNCTION +void runtime_check_rank_host(const size_t , + const bool , + const size_t , + const size_t , + const size_t , + const size_t , + const size_t , + const size_t , + const size_t , + const size_t , const std::string &){} +#endif #endif } /* namespace Impl */ @@ -362,8 +391,8 @@ public: typedef typename MemorySpace::size_type size_type ; enum { is_hostspace = std::is_same< MemorySpace , HostSpace >::value }; - enum { is_managed = MemoryTraits::Unmanaged == 0 }; - enum { is_random_access = MemoryTraits::RandomAccess == 1 }; + enum { is_managed = MemoryTraits::is_unmanaged == 0 }; + enum { is_random_access = MemoryTraits::is_random_access == 1 }; //------------------------------------ }; @@ -1965,7 +1994,10 @@ public: template< class RT , class ... RP > KOKKOS_INLINE_FUNCTION - View( const View & rhs ) + View( const View & rhs, + typename std::enable_if::traits , typename traits::specialize >::is_assignable_data_type>::type* = 0 + ) : m_track( rhs.m_track , traits::is_managed ) , m_map() { @@ -1977,7 +2009,9 @@ public: template< class RT , class ... RP > KOKKOS_INLINE_FUNCTION - View & operator = ( const View & rhs ) + typename std::enable_if::traits , typename traits::specialize >::is_assignable_data_type, + View>::type & operator = ( const View & rhs ) { typedef typename View::traits SrcTraits ; typedef Kokkos::Impl::ViewMapping< traits , SrcTraits , typename traits::specialize > Mapping ; @@ -1994,7 +2028,7 @@ public: template< class RT , class ... RP , class Arg0 , class ... Args > KOKKOS_INLINE_FUNCTION View( const View< RT , RP... > & src_view - , const Arg0 & arg0 , Args ... args ) + , const Arg0 arg0 , Args ... args ) : m_track( src_view.m_track , traits::is_managed ) , m_map() { @@ -2077,7 +2111,7 @@ public: } // Copy the input allocation properties with possibly defaulted properties - alloc_prop prop( arg_prop ); + alloc_prop prop_copy( arg_prop ); //------------------------------------------------------------ #if defined( KOKKOS_ENABLE_CUDA ) @@ -2087,18 +2121,18 @@ public: // Fence using the trait's executon space (which will be Kokkos::Cuda) // to avoid incomplete type errors from usng Kokkos::Cuda directly. if ( std::is_same< Kokkos::CudaUVMSpace , typename traits::device_type::memory_space >::value ) { - traits::device_type::memory_space::execution_space::fence(); + typename traits::device_type::memory_space::execution_space().fence(); } #endif //------------------------------------------------------------ Kokkos::Impl::SharedAllocationRecord<> * - record = m_map.allocate_shared( prop , arg_layout ); + record = m_map.allocate_shared( prop_copy , arg_layout ); //------------------------------------------------------------ #if defined( KOKKOS_ENABLE_CUDA ) if ( std::is_same< Kokkos::CudaUVMSpace , typename traits::device_type::memory_space >::value ) { - traits::device_type::memory_space::execution_space::fence(); + typename traits::device_type::memory_space::execution_space().fence(); } #endif //------------------------------------------------------------ diff --git a/lib/kokkos/core/src/Kokkos_WorkGraphPolicy.hpp b/lib/kokkos/core/src/Kokkos_WorkGraphPolicy.hpp index 33a0579df5..dd5e29a400 100644 --- a/lib/kokkos/core/src/Kokkos_WorkGraphPolicy.hpp +++ b/lib/kokkos/core/src/Kokkos_WorkGraphPolicy.hpp @@ -55,7 +55,7 @@ class WorkGraphExec; namespace Kokkos { template< class ... Properties > -class WorkGraphPolicy +class WorkGraphPolicy: public Kokkos::Impl::PolicyTraits { public: @@ -64,7 +64,6 @@ public: using traits = Kokkos::Impl::PolicyTraits; using index_type = typename traits::index_type; using member_type = index_type; - using work_tag = typename traits::work_tag; using execution_space = typename traits::execution_space; using memory_space = typename execution_space::memory_space; using graph_type = Kokkos::Crs; @@ -217,7 +216,7 @@ public: using closure_type = Kokkos::Impl::ParallelFor; const closure_type closure(*this, policy_type(0, m_queue.size())); closure.execute(); - execution_space::fence(); + execution_space().fence(); } { // execute-after counts @@ -225,7 +224,7 @@ public: using closure_type = Kokkos::Impl::ParallelFor; const closure_type closure(*this,policy_type(0,m_graph.entries.size())); closure.execute(); - execution_space::fence(); + execution_space().fence(); } { // Scheduling ready tasks @@ -233,7 +232,7 @@ public: using closure_type = Kokkos::Impl::ParallelFor; const closure_type closure(*this,policy_type(0,m_graph.numRows())); closure.execute(); - execution_space::fence(); + execution_space().fence(); } } }; @@ -256,4 +255,8 @@ public: #include "Threads/Kokkos_Threads_WorkGraphPolicy.hpp" #endif +#ifdef KOKKOS_ENABLE_HPX +#include "HPX/Kokkos_HPX_WorkGraphPolicy.hpp" +#endif + #endif /* #define KOKKOS_WORKGRAPHPOLICY_HPP */ diff --git a/lib/kokkos/core/src/Makefile b/lib/kokkos/core/src/Makefile index c2dbddf45e..ae8dc17510 100644 --- a/lib/kokkos/core/src/Makefile +++ b/lib/kokkos/core/src/Makefile @@ -40,6 +40,10 @@ ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1) CONDITIONAL_COPIES += copy-openmp endif +ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1) + CONDITIONAL_COPIES += copy-hpx +endif + ifeq ($(KOKKOS_INTERNAL_USE_ROCM), 1) CONDITIONAL_COPIES += copy-rocm endif @@ -91,6 +95,10 @@ copy-openmp: mkdir mkdir -p $(PREFIX)/include/OpenMP $(CP) $(COPY_FLAG) $(KOKKOS_HEADERS_OPENMP) $(PREFIX)/include/OpenMP +copy-hpx: mkdir + mkdir -p $(PREFIX)/include/HPX + $(CP) $(COPY_FLAG) $(KOKKOS_HEADERS_HPX) $(PREFIX)/include/HPX + copy-rocm: mkdir mkdir -p $(PREFIX)/include/ROCm $(CP) $(COPY_FLAG) $(KOKKOS_HEADERS_ROCM) $(PREFIX)/include/ROCm diff --git a/lib/kokkos/core/src/Makefile.generate_build_files b/lib/kokkos/core/src/Makefile.generate_build_files index cc856ee9a3..651b9d5fe9 100644 --- a/lib/kokkos/core/src/Makefile.generate_build_files +++ b/lib/kokkos/core/src/Makefile.generate_build_files @@ -84,6 +84,7 @@ generate_build_settings: $(KOKKOS_CONFIG_HEADER) $(KOKKOS_PKGCONFIG) @$(call kokkos_append_var,KOKKOS_HEADERS_IMPL,'STRING "Kokkos headers impl list"') @$(call kokkos_append_var,KOKKOS_HEADERS_CUDA,'STRING "Kokkos headers Cuda list"') @$(call kokkos_append_var,KOKKOS_HEADERS_OPENMP,'STRING "Kokkos headers OpenMP list"') + @$(call kokkos_append_var,KOKKOS_HEADERS_HPX,'STRING "Kokkos headers HPX list"') @$(call kokkos_append_var,KOKKOS_HEADERS_ROCM,'STRING "Kokkos headers ROCm list"') @$(call kokkos_append_var,KOKKOS_HEADERS_THREADS,'STRING "Kokkos headers Threads list"') @$(call kokkos_append_var,KOKKOS_HEADERS_QTHREADS,'STRING "Kokkos headers QThreads list"') @@ -103,11 +104,13 @@ generate_build_settings: $(KOKKOS_CONFIG_HEADER) $(KOKKOS_PKGCONFIG) @$(call kokkos_append_string,"#Internal settings which need to propagated for Kokkos examples") @$(call kokkos_append_var,KOKKOS_INTERNAL_USE_CUDA,'STRING ""') @$(call kokkos_append_var,KOKKOS_INTERNAL_USE_OPENMP,'STRING ""') + @$(call kokkos_append_var,KOKKOS_INTERNAL_USE_HPX,'STRING ""') @$(call kokkos_append_var,KOKKOS_INTERNAL_USE_PTHREADS,'STRING ""') @$(call kokkos_append_var,KOKKOS_INTERNAL_USE_SERIAL,'STRING ""') @$(call kokkos_append_var,KOKKOS_INTERNAL_USE_ROCM,'STRING ""') + @$(call kokkos_append_var,KOKKOS_INTERNAL_USE_HPX,'STRING ""') @$(call kokkos_append_var,KOKKOS_INTERNAL_USE_QTHREADS,'STRING ""') # Not in original cmake gen - @$(call kokkos_append_cmakefile "mark_as_advanced(KOKKOS_HEADERS KOKKOS_SRC KOKKOS_INTERNAL_USE_CUDA KOKKOS_INTERNAL_USE_OPENMP KOKKOS_INTERNAL_USE_PTHREADS KOKKOS_INTERNAL_USE_SERIAL)") + @$(call kokkos_append_cmakefile "mark_as_advanced(KOKKOS_HEADERS KOKKOS_SRC KOKKOS_INTERNAL_USE_CUDA KOKKOS_INTERNAL_USE_OPENMP KOKKOS_INTERNAL_USE_HPX KOKKOS_INTERNAL_USE_PTHREADS KOKKOS_INTERNAL_USE_SERIAL)") @$(call kokkos_append_makefile,"") @$(call kokkos_append_makefile,"#Fake kokkos-clean target") @$(call kokkos_append_makefile,"kokkos-clean:") diff --git a/lib/kokkos/core/src/Makefile.generate_header_lists b/lib/kokkos/core/src/Makefile.generate_header_lists index cd308bf8f4..afbefb3806 100644 --- a/lib/kokkos/core/src/Makefile.generate_header_lists +++ b/lib/kokkos/core/src/Makefile.generate_header_lists @@ -22,6 +22,10 @@ ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1) KOKKOS_HEADERS_OPENMP += $(wildcard $(KOKKOS_PATH)/core/src/OpenMP/*.hpp) endif +ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1) + KOKKOS_HEADERS_HPX += $(wildcard $(KOKKOS_PATH)/core/src/HPX/*.hpp) +endif + ifeq ($(KOKKOS_INTERNAL_USE_ROCM), 1) KOKKOS_HEADERS_ROCM += $(wildcard $(KOKKOS_PATH)/core/src/ROCm/*.hpp) endif diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp index e57b61d7cb..1946c10741 100644 --- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp +++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.cpp @@ -472,6 +472,10 @@ int OpenMP::concurrency() { return Impl::g_openmp_hardware_max_threads; } +#ifndef KOKKOS_ENABLE_DEPRECATED_CODE +void OpenMP::fence() const {} +#endif + #ifdef KOKKOS_ENABLE_DEPRECATED_CODE void OpenMP::initialize( int thread_count , int, int ) diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp index 43fa7888cf..5178199ac2 100644 --- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp +++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Exec.hpp @@ -184,8 +184,13 @@ int OpenMP::impl_thread_pool_rank() noexcept #endif } +inline +void OpenMP::impl_static_fence( OpenMP const& instance ) noexcept {} + +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE inline void OpenMP::fence( OpenMP const& instance ) noexcept {} +#endif inline bool OpenMP::is_asynchronous( OpenMP const& instance ) noexcept diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp index e0bb572a3b..ae6b49f650 100644 --- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp +++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Parallel.hpp @@ -128,11 +128,10 @@ public: OpenMPExec::verify_is_master("Kokkos::OpenMP parallel_for"); #ifdef KOKKOS_ENABLE_DEPRECATED_CODE - const int pool_size = OpenMP::thread_pool_size(); + #pragma omp parallel num_threads(OpenMP::thread_pool_size()) #else - const int pool_size = OpenMP::impl_thread_pool_size(); + #pragma omp parallel num_threads(OpenMP::impl_thread_pool_size()) #endif - #pragma omp parallel num_threads(pool_size) { HostThreadTeamData & data = *(m_instance->get_thread_data()); @@ -228,11 +227,10 @@ public: OpenMPExec::verify_is_master("Kokkos::OpenMP parallel_for"); #ifdef KOKKOS_ENABLE_DEPRECATED_CODE - const int pool_size = OpenMP::thread_pool_size(); + #pragma omp parallel num_threads(OpenMP::thread_pool_size()) #else - const int pool_size = OpenMP::impl_thread_pool_size(); + #pragma omp parallel num_threads(OpenMP::impl_thread_pool_size()) #endif - #pragma omp parallel num_threads(pool_size) { HostThreadTeamData & data = *(m_instance->get_thread_data()); @@ -703,11 +701,10 @@ public: ); #ifdef KOKKOS_ENABLE_DEPRECATED_CODE - const int pool_size = OpenMP::thread_pool_size(); + #pragma omp parallel num_threads(OpenMP::thread_pool_size()) #else - const int pool_size = OpenMP::impl_thread_pool_size(); + #pragma omp parallel num_threads(OpenMP::impl_thread_pool_size()) #endif - #pragma omp parallel num_threads(pool_size) { HostThreadTeamData & data = *(m_instance->get_thread_data()); @@ -840,11 +837,10 @@ public: ); #ifdef KOKKOS_ENABLE_DEPRECATED_CODE - const int pool_size = OpenMP::thread_pool_size(); + #pragma omp parallel num_threads(OpenMP::thread_pool_size()) #else - const int pool_size = OpenMP::impl_thread_pool_size(); + #pragma omp parallel num_threads(OpenMP::impl_thread_pool_size()) #endif - #pragma omp parallel num_threads(pool_size) { HostThreadTeamData & data = *(m_instance->get_thread_data()); @@ -1005,11 +1001,10 @@ public: , thread_local_size ); #ifdef KOKKOS_ENABLE_DEPRECATED_CODE - const int pool_size = OpenMP::thread_pool_size(); + #pragma omp parallel num_threads(OpenMP::thread_pool_size()) #else - const int pool_size = OpenMP::impl_thread_pool_size(); + #pragma omp parallel num_threads(OpenMP::impl_thread_pool_size()) #endif - #pragma omp parallel num_threads(pool_size) { HostThreadTeamData & data = *(m_instance->get_thread_data()); diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.cpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.cpp index 2f2c768460..3b1c187c6d 100644 --- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.cpp +++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.cpp @@ -48,6 +48,8 @@ #include #include +#include +#include //---------------------------------------------------------------------------- //---------------------------------------------------------------------------- @@ -55,200 +57,44 @@ namespace Kokkos { namespace Impl { -template class TaskQueue< Kokkos::OpenMP > ; +template class TaskQueue< Kokkos::OpenMP, typename Kokkos::OpenMP::memory_space > ; -class HostThreadTeamDataSingleton : private HostThreadTeamData { -private: - - HostThreadTeamDataSingleton() : HostThreadTeamData() - { - Kokkos::OpenMP::memory_space space ; - const size_t num_pool_reduce_bytes = 32 ; - const size_t num_team_reduce_bytes = 32 ; - const size_t num_team_shared_bytes = 1024 ; - const size_t num_thread_local_bytes = 1024 ; - const size_t alloc_bytes = - HostThreadTeamData::scratch_size( num_pool_reduce_bytes - , num_team_reduce_bytes - , num_team_shared_bytes - , num_thread_local_bytes ); - - HostThreadTeamData::scratch_assign - ( space.allocate( alloc_bytes ) - , alloc_bytes - , num_pool_reduce_bytes - , num_team_reduce_bytes - , num_team_shared_bytes - , num_thread_local_bytes ); - } - - ~HostThreadTeamDataSingleton() - { - Kokkos::OpenMP::memory_space space ; - space.deallocate( HostThreadTeamData::scratch_buffer() - , HostThreadTeamData::scratch_bytes() ); - } - -public: - - static HostThreadTeamData & singleton() - { - static HostThreadTeamDataSingleton s ; - return s ; - } -}; - -//---------------------------------------------------------------------------- - -void TaskQueueSpecialization< Kokkos::OpenMP >::execute - ( TaskQueue< Kokkos::OpenMP > * const queue ) +HostThreadTeamData& HostThreadTeamDataSingleton::singleton() { - using task_root_type = TaskBase< void , void , void > ; - using Member = Impl::HostThreadTeamMember< execution_space > ; - - static task_root_type * const end = - (task_root_type *) task_root_type::EndTag ; - - - HostThreadTeamData & team_data_single = - HostThreadTeamDataSingleton::singleton(); - - Impl::OpenMPExec * instance = t_openmp_instance; -#ifdef KOKKOS_ENABLE_DEPRECATED_CODE - const int pool_size = OpenMP::thread_pool_size(); -#else - const int pool_size = OpenMP::impl_thread_pool_size(); -#endif - - const int team_size = 1; // Threads per core - instance->resize_thread_data( 0 /* global reduce buffer */ - , 512 * team_size /* team reduce buffer */ - , 0 /* team shared buffer */ - , 0 /* thread local buffer */ - ); - - #pragma omp parallel num_threads(pool_size) - { - Impl::HostThreadTeamData & self = *(instance->get_thread_data()); - - // Organizing threads into a team performs a barrier across the - // entire pool to insure proper initialization of the team - // rendezvous mechanism before a team rendezvous can be performed. - - if ( self.organize_team( team_size ) ) { - - Member single_exec( team_data_single ); - Member team_exec( self ); - - // Loop until all queues are empty and no tasks in flight - - task_root_type * task = 0 ; - - do { - // Each team lead attempts to acquire either a thread team task - // or a single thread task for the team. - - if ( 0 == team_exec.team_rank() ) { - - bool leader_loop = false ; - - do { - - if ( 0 != task && end != task ) { - // team member #0 completes the previously executed task, - // completion may delete the task - queue->complete( task ); - } - - // If 0 == m_ready_count then set task = 0 - - task = 0 < *((volatile int *) & queue->m_ready_count) ? end : 0 ; - - // Attempt to acquire a task - // Loop by priority and then type - for ( int i = 0 ; i < queue_type::NumQueue && end == task ; ++i ) { - for ( int j = 0 ; j < 2 && end == task ; ++j ) { - task = queue_type::pop_ready_task( & queue->m_ready[i][j] ); - } - } - - // If still tasks are still executing - // and no task could be acquired - // then continue this leader loop - leader_loop = end == task ; - - if ( ( ! leader_loop ) && - ( 0 != task ) && - ( task_root_type::TaskSingle == task->m_task_type ) ) { - - // if a single thread task then execute now - - (*task->m_apply)( task , & single_exec ); - - leader_loop = true ; - } - } while ( leader_loop ); - } - - // Team lead either found 0 == m_ready_count or a team task - // Team lead broadcast acquired task: - - team_exec.team_broadcast( task , 0); - - if ( 0 != task ) { // Thread Team Task - - (*task->m_apply)( task , & team_exec ); - - // The m_apply function performs a barrier - } - } while( 0 != task ); - } - self.disband_team(); - } + static HostThreadTeamDataSingleton s; + return s; } -void TaskQueueSpecialization< Kokkos::OpenMP >:: - iff_single_thread_recursive_execute - ( TaskQueue< Kokkos::OpenMP > * const queue ) +HostThreadTeamDataSingleton::HostThreadTeamDataSingleton() + : HostThreadTeamData() { - using task_root_type = TaskBase< void , void , void > ; - using Member = Impl::HostThreadTeamMember< execution_space > ; + Kokkos::OpenMP::memory_space space ; + const size_t num_pool_reduce_bytes = 32 ; + const size_t num_team_reduce_bytes = 32 ; + const size_t num_team_shared_bytes = 1024 ; + const size_t num_thread_local_bytes = 1024 ; + const size_t alloc_bytes = + HostThreadTeamData::scratch_size( num_pool_reduce_bytes + , num_team_reduce_bytes + , num_team_shared_bytes + , num_thread_local_bytes ); -#ifdef KOKKOS_ENABLE_DEPRECATED_CODE - if ( 1 == OpenMP::thread_pool_size() ) -#else - if ( 1 == OpenMP::impl_thread_pool_size() ) -#endif - { + HostThreadTeamData::scratch_assign + ( space.allocate( alloc_bytes ) + , alloc_bytes + , num_pool_reduce_bytes + , num_team_reduce_bytes + , num_team_shared_bytes + , num_thread_local_bytes ); +} - task_root_type * const end = (task_root_type *) task_root_type::EndTag ; - - HostThreadTeamData & team_data_single = - HostThreadTeamDataSingleton::singleton(); - - Member single_exec( team_data_single ); - - task_root_type * task = end ; - - do { - - task = end ; - - // Loop by priority and then type - for ( int i = 0 ; i < queue_type::NumQueue && end == task ; ++i ) { - for ( int j = 0 ; j < 2 && end == task ; ++j ) { - task = queue_type::pop_ready_task( & queue->m_ready[i][j] ); - } - } - - if ( end == task ) break ; - - (*task->m_apply)( task , & single_exec ); - - queue->complete( task ); - - } while(1); - } +HostThreadTeamDataSingleton::~HostThreadTeamDataSingleton() +{ + Kokkos::OpenMP::memory_space space ; + space.deallocate( + HostThreadTeamData::scratch_buffer(), + static_cast(HostThreadTeamData::scratch_bytes()) + ); } }} /* namespace Kokkos::Impl */ diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.hpp index b99c149b06..4029c015b3 100644 --- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.hpp +++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Task.hpp @@ -47,38 +47,388 @@ #include #if defined( KOKKOS_ENABLE_OPENMP ) && defined( KOKKOS_ENABLE_TASKDAG ) +#include + +#include +#include + +#include +#include + //---------------------------------------------------------------------------- //---------------------------------------------------------------------------- namespace Kokkos { namespace Impl { -template<> -class TaskQueueSpecialization< Kokkos::OpenMP > +class HostThreadTeamDataSingleton : private HostThreadTeamData { +private: + + HostThreadTeamDataSingleton(); + ~HostThreadTeamDataSingleton(); + +public: + + static HostThreadTeamData & singleton(); + +}; + +// Hack this as a partial specialization for now +// TODO @tasking @cleanup DSH Make this the general class template and make the old code the partial specialization +template +class TaskQueueSpecialization< + SimpleTaskScheduler +> { public: - using execution_space = Kokkos::OpenMP ; - using queue_type = Kokkos::Impl::TaskQueue< execution_space > ; - using task_base_type = Kokkos::Impl::TaskBase< void , void , void > ; - using member_type = Kokkos::Impl::HostThreadTeamMember< execution_space > ; + using execution_space = Kokkos::OpenMP; + using scheduler_type = SimpleTaskScheduler; + using member_type = TaskTeamMemberAdapter< + Kokkos::Impl::HostThreadTeamMember, + scheduler_type + >; + using memory_space = Kokkos::HostSpace; - // Must specify memory space - using memory_space = Kokkos::HostSpace ; - - static - void iff_single_thread_recursive_execute( queue_type * const ); + enum : int { max_league_size = HostThreadTeamData::max_pool_members }; // Must provide task queue execution function - static void execute( queue_type * const ); + static void execute(scheduler_type const& scheduler) + { + using task_base_type = typename scheduler_type::task_base_type; - template< typename TaskType > - static - typename TaskType::function_type - get_function_pointer() { return TaskType::apply ; } + // Unused; ChaseLev queue still needs worker ID even in single case (so we need to use + // the thread data from inside of the parallel region. Team size is fixed at 1 for now + // anyway + //HostThreadTeamData& team_data_single = HostThreadTeamDataSingleton::singleton(); + + // TODO @tasking @generalization DSH use scheduler.get_execution_space().impl() (or something like that) instead of the thread-local variable + Impl::OpenMPExec* instance = t_openmp_instance; + const int pool_size = get_max_team_count(scheduler.get_execution_space()); + + // TODO @tasking @new_feature DSH allow team sizes other than 1 + const int team_size = 1; // Threads per core + instance->resize_thread_data( + 0, /* global reduce buffer */ + 512 * team_size, /* team reduce buffer */ + 0, /* team shared buffer */ + 0 /* thread local buffer */ + ); + assert(pool_size % team_size == 0); + + auto& queue = scheduler.queue(); + + //queue.initialize_team_queues(pool_size / team_size); + + #pragma omp parallel num_threads(pool_size) + { + Impl::HostThreadTeamData & self = *(instance->get_thread_data()); + + // Organizing threads into a team performs a barrier across the + // entire pool to insure proper initialization of the team + // rendezvous mechanism before a team rendezvous can be performed. + + // organize_team() returns true if this is an active team member + if(self.organize_team(team_size)) { + + member_type single_exec(scheduler, self); + member_type team_exec(scheduler, self); + + auto& team_scheduler = team_exec.scheduler(); + + auto current_task = OptionalRef(nullptr); + + while(not queue.is_done()) { + + // Each team lead attempts to acquire either a thread team task + // or a single thread task for the team. + if(team_exec.team_rank() == 0) { + + // loop while both: + // - the queue is not done + // - the most recently popped task is a single task or empty + while(not queue.is_done()) { + + current_task = queue.pop_ready_task(team_scheduler.team_scheduler_info()); + + if(current_task) { + + if(current_task->is_team_runnable()) { + // break out of the team leader loop to run the team task + break; + } + else { + KOKKOS_ASSERT(current_task->is_single_runnable()); + current_task->as_runnable_task().run(single_exec); + // Respawns are handled in the complete function + queue.complete( + (*std::move(current_task)).as_runnable_task(), + team_scheduler.team_scheduler_info() + ); + } + + } // end if current_task is not null + + current_task = nullptr; + + } // end team leader loop + + } + + // Otherwise, make sure everyone in the team has the same task + team_exec.team_broadcast(current_task, 0); + + if(current_task) { + KOKKOS_ASSERT(current_task->is_team_runnable()); + current_task->as_runnable_task().run(team_exec); + + if(team_exec.team_rank() == 0) { + // Respawns are handled in the complete function + queue.complete( + (*std::move(current_task)).as_runnable_task(), + team_scheduler.team_scheduler_info() + ); + } + + } + + } + } + self.disband_team(); + } // end pragma omp parallel + } + + static uint32_t + get_max_team_count(execution_space const& espace) { +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE + return static_cast(espace.thread_pool_size()); +#else + return static_cast(espace.impl_thread_pool_size()); +#endif + } + + // TODO @tasking @optimization DSH specialize this for trivially destructible types + template + static void + get_function_pointer( + typename TaskType::function_type& ptr, + typename TaskType::destroy_type& dtor + ) { + ptr = TaskType::apply; + dtor = TaskType::destroy; + } }; -extern template class TaskQueue< Kokkos::OpenMP > ; + +template +class TaskQueueSpecializationConstrained< + Scheduler, + typename std::enable_if< + std::is_same::value + >::type +> +{ +public: + + using execution_space = Kokkos::OpenMP; + using scheduler_type = Scheduler; + using member_type = TaskTeamMemberAdapter< + Kokkos::Impl::HostThreadTeamMember, + scheduler_type + >; + using memory_space = Kokkos::HostSpace ; + + enum : int { max_league_size = HostThreadTeamData::max_pool_members }; + + static + void iff_single_thread_recursive_execute( scheduler_type const& scheduler ) { + using task_base_type = typename scheduler_type::task_base; + using queue_type = typename scheduler_type::queue_type; + +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE + if ( 1 == OpenMP::thread_pool_size() ) +#else + if ( 1 == OpenMP::impl_thread_pool_size() ) +#endif + { + + task_base_type * const end = (task_base_type *) task_base_type::EndTag ; + + HostThreadTeamData & team_data_single = + HostThreadTeamDataSingleton::singleton(); + + member_type single_exec( scheduler, team_data_single ); + + task_base_type * task = end ; + + do { + + task = end ; + + // Loop by priority and then type + for ( int i = 0 ; i < queue_type::NumQueue && end == task ; ++i ) { + for ( int j = 0 ; j < 2 && end == task ; ++j ) { + task = queue_type::pop_ready_task( & scheduler.m_queue->m_ready[i][j] ); + } + } + + if ( end == task ) break ; + + (*task->m_apply)( task , & single_exec ); + + scheduler.m_queue->complete( task ); + + } while(1); + } + + } + + // Must provide task queue execution function + static void execute(scheduler_type const& scheduler) + { + using task_base_type = typename scheduler_type::task_base; + using queue_type = typename scheduler_type::queue_type; + + static task_base_type * const end = + (task_base_type *) task_base_type::EndTag ; + + constexpr task_base_type* no_more_tasks_sentinel = nullptr; + + + HostThreadTeamData & team_data_single = + HostThreadTeamDataSingleton::singleton(); + + Impl::OpenMPExec * instance = t_openmp_instance; +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE + const int pool_size = OpenMP::thread_pool_size(); +#else + const int pool_size = OpenMP::impl_thread_pool_size(); +#endif + + const int team_size = 1; // Threads per core + instance->resize_thread_data( 0 /* global reduce buffer */ + , 512 * team_size /* team reduce buffer */ + , 0 /* team shared buffer */ + , 0 /* thread local buffer */ + ); + assert(pool_size % team_size == 0); + auto& queue = scheduler.queue(); + queue.initialize_team_queues(pool_size / team_size); + +#pragma omp parallel num_threads(pool_size) + { + Impl::HostThreadTeamData & self = *(instance->get_thread_data()); + + // Organizing threads into a team performs a barrier across the + // entire pool to insure proper initialization of the team + // rendezvous mechanism before a team rendezvous can be performed. + + // organize_team() returns true if this is an active team member + if ( self.organize_team( team_size ) ) { + + member_type single_exec(scheduler, team_data_single); + member_type team_exec(scheduler, self); + + auto& team_queue = team_exec.scheduler().queue(); + + // Loop until all queues are empty and no tasks in flight + + task_base_type * task = no_more_tasks_sentinel; + + + do { + // Each team lead attempts to acquire either a thread team task + // or a single thread task for the team. + + if ( 0 == team_exec.team_rank() ) { + + bool leader_loop = false ; + + do { + + if ( task != no_more_tasks_sentinel && task != end ) { + // team member #0 completes the previously executed task, + // completion may delete the task + team_queue.complete( task ); + } + + // If 0 == m_ready_count then set task = 0 + + if( *((volatile int *) & team_queue.m_ready_count) > 0 ) { + task = end; + // Attempt to acquire a task + // Loop by priority and then type + for ( int i = 0 ; i < queue_type::NumQueue && end == task ; ++i ) { + for ( int j = 0 ; j < 2 && end == task ; ++j ) { + task = queue_type::pop_ready_task( & team_queue.m_ready[i][j] ); + } + } + } + else { + // returns nullptr if and only if all other queues have a ready + // count of 0 also. Otherwise, returns a task from another queue + // or `end` if one couldn't be popped + task = team_queue.attempt_to_steal_task(); + #if 0 + if(task != no_more_tasks_sentinel && task != end) { + std::printf("task stolen on rank %d\n", team_exec.league_rank()); + } + #endif + } + + // If still tasks are still executing + // and no task could be acquired + // then continue this leader loop + if(task == end) { + // this means that the ready task count was not zero, but we + // couldn't pop a task (because, for instance, someone else + // got there before us + leader_loop = true; + } + else if ( ( task != no_more_tasks_sentinel ) && + ( task_base_type::TaskSingle == task->m_task_type ) ) { + + // if a single thread task then execute now + + (*task->m_apply)(task, &single_exec); + + leader_loop = true; + } + else { + leader_loop = false; + } + } while ( leader_loop ); + } + + // Team lead either found 0 == m_ready_count or a team task + // Team lead broadcast acquired task: + + team_exec.team_broadcast( task , 0); + + if ( task != no_more_tasks_sentinel ) { // Thread Team Task + + (*task->m_apply)( task , & team_exec ); + + // The m_apply function performs a barrier + } + } while( task != no_more_tasks_sentinel ); + } + self.disband_team(); + } // end pragma omp parallel + } + + template< typename TaskType > + static void + get_function_pointer( + typename TaskType::function_type& ptr, + typename TaskType::destroy_type& dtor + ) { + ptr = TaskType::apply; + dtor = TaskType::destroy; + } +}; + +extern template class TaskQueue< Kokkos::OpenMP, typename Kokkos::OpenMP::memory_space > ; }} /* namespace Kokkos::Impl */ diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Team.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Team.hpp index e8fbc467e0..38b062bdc0 100644 --- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Team.hpp +++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_Team.hpp @@ -74,6 +74,21 @@ public: return *this; } + template + friend class TeamPolicyInternal; + + template< class ... OtherProperties > + TeamPolicyInternal(const TeamPolicyInternal& p) { + m_league_size = p.m_league_size; + m_team_size = p.m_team_size; + m_team_alloc = p.m_team_alloc; + m_team_iter = p.m_team_iter; + m_team_scratch_size[0] = p.m_team_scratch_size[0]; + m_thread_scratch_size[0] = p.m_thread_scratch_size[0]; + m_team_scratch_size[1] = p.m_team_scratch_size[1]; + m_thread_scratch_size[1] = p.m_thread_scratch_size[1]; + m_chunk_size = p.m_chunk_size; + } //---------------------------------------- #ifdef KOKKOS_ENABLE_DEPRECATED_CODE @@ -208,7 +223,7 @@ public: } /** \brief Specify league size, request team size */ - TeamPolicyInternal( typename traits::execution_space & + TeamPolicyInternal( const typename traits::execution_space & , int league_size_request , int team_size_request , int /* vector_length_request */ = 1 ) @@ -217,14 +232,18 @@ public: , m_chunk_size(0) { init( league_size_request , team_size_request ); } - TeamPolicyInternal( typename traits::execution_space & + TeamPolicyInternal( const typename traits::execution_space & , int league_size_request , const Kokkos::AUTO_t & /* team_size_request */ , int /* vector_length_request */ = 1) : m_team_scratch_size { 0 , 0 } , m_thread_scratch_size { 0 , 0 } , m_chunk_size(0) +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE { init( league_size_request , traits::execution_space::thread_pool_size(2) ); } +#else + { init( league_size_request , traits::execution_space::impl_thread_pool_size(2) ); } +#endif TeamPolicyInternal( int league_size_request , int team_size_request diff --git a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_WorkGraphPolicy.hpp b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_WorkGraphPolicy.hpp index 879d5d2d24..0742575cb8 100644 --- a/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_WorkGraphPolicy.hpp +++ b/lib/kokkos/core/src/OpenMP/Kokkos_OpenMP_WorkGraphPolicy.hpp @@ -76,11 +76,10 @@ public: void execute() { #ifdef KOKKOS_ENABLE_DEPRECATED_CODE - const int pool_size = OpenMP::thread_pool_size(); + #pragma omp parallel num_threads(OpenMP::thread_pool_size()) #else - const int pool_size = OpenMP::impl_thread_pool_size(); + #pragma omp parallel num_threads(OpenMP::impl_thread_pool_size()) #endif - #pragma omp parallel num_threads(pool_size) { // Spin until COMPLETED_TOKEN. // END_TOKEN indicates no work is currently available. diff --git a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Parallel.hpp b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Parallel.hpp index fc31a91b22..c93a88606d 100644 --- a/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Parallel.hpp +++ b/lib/kokkos/core/src/OpenMPTarget/Kokkos_OpenMPTarget_Parallel.hpp @@ -697,13 +697,13 @@ namespace Impl { const iType increment; inline - TeamThreadRangeBoundariesStruct (const OpenMPTargetExecTeamMember& thread_, const iType& count): + TeamThreadRangeBoundariesStruct (const OpenMPTargetExecTeamMember& thread_, iType count): start( thread_.team_rank() ), end( count ), increment( thread_.team_size() ) {} inline - TeamThreadRangeBoundariesStruct (const OpenMPTargetExecTeamMember& thread_, const iType& begin_, const iType& end_): + TeamThreadRangeBoundariesStruct (const OpenMPTargetExecTeamMember& thread_, iType begin_, iType end_): start( begin_+thread_.team_rank() ), end( end_ ), increment( thread_.team_size() ) @@ -718,13 +718,13 @@ namespace Impl { const index_type increment; inline - ThreadVectorRangeBoundariesStruct (const OpenMPTargetExecTeamMember& thread_, const index_type& count): + ThreadVectorRangeBoundariesStruct (const OpenMPTargetExecTeamMember& thread_, index_type count): start( thread_.m_vector_lane ), end( count ), increment( thread_.m_vector_length ) {} inline - ThreadVectorRangeBoundariesStruct (const OpenMPTargetExecTeamMember& thread_, const index_type& begin_, const index_type& end_): + ThreadVectorRangeBoundariesStruct (const OpenMPTargetExecTeamMember& thread_, index_type begin_, index_type end_): start( begin_+thread_.m_vector_lane ), end( end_ ), increment( thread_.m_vector_length ) @@ -734,28 +734,28 @@ namespace Impl { template KOKKOS_INLINE_FUNCTION Impl::TeamThreadRangeBoundariesStruct - TeamThreadRange(const Impl::OpenMPTargetExecTeamMember& thread, const iType& count) { + TeamThreadRange(const Impl::OpenMPTargetExecTeamMember& thread, iType count) { return Impl::TeamThreadRangeBoundariesStruct(thread,count); } template KOKKOS_INLINE_FUNCTION Impl::TeamThreadRangeBoundariesStruct - TeamThreadRange(const Impl::OpenMPTargetExecTeamMember& thread, const iType& begin, const iType& end) { + TeamThreadRange(const Impl::OpenMPTargetExecTeamMember& thread, iType begin, iType end) { return Impl::TeamThreadRangeBoundariesStruct(thread,begin,end); } template KOKKOS_INLINE_FUNCTION Impl::ThreadVectorRangeBoundariesStruct - ThreadVectorRange(const Impl::OpenMPTargetExecTeamMember& thread, const iType& count) { + ThreadVectorRange(const Impl::OpenMPTargetExecTeamMember& thread, iType count) { return Impl::ThreadVectorRangeBoundariesStruct(thread,count); } template KOKKOS_INLINE_FUNCTION Impl::ThreadVectorRangeBoundariesStruct - ThreadVectorRange(const Impl::OpenMPTargetExecTeamMember& thread, const iType& begin, const iType& end) { + ThreadVectorRange(const Impl::OpenMPTargetExecTeamMember& thread, iType begin, iType end) { return Impl::ThreadVectorRangeBoundariesStruct(thread,begin,end); } diff --git a/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Parallel.hpp b/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Parallel.hpp index 5ad90436af..7b1b63befe 100644 --- a/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Parallel.hpp +++ b/lib/kokkos/core/src/Qthreads/Kokkos_Qthreads_Parallel.hpp @@ -51,7 +51,6 @@ #include -#include #include #include diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.hpp index 205e6a2955..3e81883278 100644 --- a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.hpp +++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Exec.hpp @@ -227,7 +227,7 @@ struct ROCmParallelLaunch< DriverType //#if defined( KOKKOS_ENABLE_DEBUG_BOUNDS_CHECK ) // ROCM_SAFE_CALL( rocmGetLastError() ); -// Kokkos::ROCm::fence(); +// Kokkos::ROCm().fence(); //#endif } } diff --git a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Parallel.hpp b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Parallel.hpp index edd1c12e45..48654555b2 100644 --- a/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Parallel.hpp +++ b/lib/kokkos/core/src/ROCm/Kokkos_ROCm_Parallel.hpp @@ -86,6 +86,21 @@ public: return *this; } + template + friend class TeamPolicyInternal; + + template< class ... OtherProperties > + TeamPolicyInternal(const TeamPolicyInternal& p) { + m_league_size = p.m_league_size; + m_team_size = p.m_team_size; + m_vector_length = p.m_vector_length; + m_team_scratch_size[0] = p.m_team_scratch_size[0]; + m_team_scratch_size[1] = p.m_team_scratch_size[1]; + m_thread_scratch_size[0] = p.m_thread_scratch_size[0]; + m_thread_scratch_size[1] = p.m_thread_scratch_size[1]; + m_chunk_size = p.m_chunk_size; + } + TeamPolicyInternal() : m_league_size( 0 ) , m_team_size( 0 ) @@ -1099,7 +1114,7 @@ public: ROCmParallelLaunch< ParallelReduce, LaunchBounds >( *this, grid, block, shmem ); // copy to device and execute - ROCM::fence(); + ROCM().fence(); if ( m_result_ptr ) { const int size = ValueTraits::value_size( ReducerConditional::select(m_functor , m_reducer) ); @@ -1494,14 +1509,14 @@ namespace Kokkos { template KOKKOS_INLINE_FUNCTION Impl::TeamThreadRangeBoundariesStruct - TeamThreadRange(const Impl::ROCmTeamMember& thread, const iType& count) { + TeamThreadRange(const Impl::ROCmTeamMember& thread, iType count) { return Impl::TeamThreadRangeBoundariesStruct(thread,count); } template KOKKOS_INLINE_FUNCTION Impl::TeamThreadRangeBoundariesStruct::type,Impl::ROCmTeamMember> - TeamThreadRange(const Impl::ROCmTeamMember& thread, const iType1& begin, const iType2& end) { + TeamThreadRange(const Impl::ROCmTeamMember& thread, iType1 begin, iType2 end) { typedef typename std::common_type< iType1, iType2 >::type iType; return Impl::TeamThreadRangeBoundariesStruct(thread,begin,end); } @@ -1509,14 +1524,14 @@ Impl::TeamThreadRangeBoundariesStruct KOKKOS_INLINE_FUNCTION Impl::ThreadVectorRangeBoundariesStruct - ThreadVectorRange(const Impl::ROCmTeamMember& thread, const iType& count) { + ThreadVectorRange(const Impl::ROCmTeamMember& thread, iType count) { return Impl::ThreadVectorRangeBoundariesStruct(thread,count); } template KOKKOS_INLINE_FUNCTION Impl::ThreadVectorRangeBoundariesStruct - ThreadVectorRange(const Impl::ROCmTeamMember& thread, const iType& arg_begin, const iType& arg_end) { + ThreadVectorRange(const Impl::ROCmTeamMember& thread, iType arg_begin, iType arg_end) { return Impl::ThreadVectorRangeBoundariesStruct(thread,arg_begin,arg_end); } diff --git a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp index 559d6f2fcb..347778f289 100644 --- a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp +++ b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.cpp @@ -804,6 +804,10 @@ int Threads::concurrency() { return impl_thread_pool_size(0); #endif } +#ifndef KOKKOS_ENABLE_DEPRECATED_CODE +void Threads::fence() const +{ Impl::ThreadsExec::fence() ; } +#endif #ifdef KOKKOS_ENABLE_DEPRECATED_CODE Threads & Threads::instance(int) diff --git a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp index 61d7667d58..7af9d9e065 100644 --- a/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp +++ b/lib/kokkos/core/src/Threads/Kokkos_ThreadsExec.hpp @@ -649,8 +649,12 @@ inline bool Threads::wake() { return Impl::ThreadsExec::wake() ; } #endif +inline void Threads::impl_static_fence() +{ Impl::ThreadsExec::fence() ; } +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE inline void Threads::fence() { Impl::ThreadsExec::fence() ; } +#endif } /* namespace Kokkos */ diff --git a/lib/kokkos/core/src/Threads/Kokkos_ThreadsTeam.hpp b/lib/kokkos/core/src/Threads/Kokkos_ThreadsTeam.hpp index e88abdba50..9d6c0fa8cf 100644 --- a/lib/kokkos/core/src/Threads/Kokkos_ThreadsTeam.hpp +++ b/lib/kokkos/core/src/Threads/Kokkos_ThreadsTeam.hpp @@ -72,9 +72,12 @@ private: enum { TEAM_REDUCE_SIZE = 512 }; +public: typedef Kokkos::Threads execution_space ; - typedef execution_space::scratch_memory_space space ; + typedef execution_space::scratch_memory_space scratch_memory_space ; +private: + typedef execution_space::scratch_memory_space space ; ThreadsExec * const m_exec ; ThreadsExec * const * m_team_base ; ///< Base for team fan-in space m_team_shared ; @@ -228,14 +231,20 @@ public: } #endif + template< typename ReducerType > + KOKKOS_INLINE_FUNCTION + typename std::enable_if< is_reducer< ReducerType >::value >::type + team_reduce( ReducerType const & reducer ) const noexcept + { team_reduce(reducer,reducer.reference()); } + template< typename ReducerType > KOKKOS_INLINE_FUNCTION typename std::enable_if< Kokkos::is_reducer< ReducerType >::value >::type #if ! defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST ) - team_reduce( const ReducerType & ) const + team_reduce( const ReducerType &, const typename ReducerType::value_type ) const {} #else - team_reduce( const ReducerType & reducer ) const + team_reduce( const ReducerType & reducer, const typename ReducerType::value_type contribution ) const { typedef typename ReducerType::value_type value_type; // Make sure there is enough scratch space: @@ -247,7 +256,7 @@ public: type * const local_value = ((type*) m_exec->scratch_memory()); // Set this thread's contribution - *local_value = reducer.reference() ; + *local_value = contribution ; // Fence to make sure the base team member has access: memory_fence(); @@ -277,58 +286,7 @@ public: } #endif - template< class ValueType, class JoinOp > - KOKKOS_INLINE_FUNCTION ValueType - team_reduce( const ValueType & value - , const JoinOp & op_in ) const - #if ! defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST ) - { return ValueType(); } - #else - { - typedef ValueType value_type; - const JoinLambdaAdapter op(op_in); - #endif -#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST ) - // Make sure there is enough scratch space: - typedef typename if_c< sizeof(value_type) < TEAM_REDUCE_SIZE - , value_type , void >::type type ; - - if ( 0 == m_exec ) return value ; - - type * const local_value = ((type*) m_exec->scratch_memory()); - - // Set this thread's contribution - *local_value = value ; - - // Fence to make sure the base team member has access: - memory_fence(); - - if ( team_fan_in() ) { - // The last thread to synchronize returns true, all other threads wait for team_fan_out() - type * const team_value = ((type*) m_team_base[0]->scratch_memory()); - - // Join to the team value: - for ( int i = 1 ; i < m_team_size ; ++i ) { - op.join( *team_value , *((type*) m_team_base[i]->scratch_memory()) ); - } - - // Team base thread may "lap" member threads so copy out to their local value. - for ( int i = 1 ; i < m_team_size ; ++i ) { - *((type*) m_team_base[i]->scratch_memory()) = *team_value ; - } - - // Fence to make sure all team members have access - memory_fence(); - } - - team_fan_out(); - - // Value was changed by the team base - return *((type volatile const *) local_value); - } -#endif - - /** \brief Intra-team exclusive prefix sum with team_rank() ordering + /** \brief Intra-team exclusive prefix sum with team_rank() ordering * with intra-team non-deterministic ordering accumulation. * * The global inter-team accumulation value will, at the end of the @@ -645,6 +603,22 @@ public: return *this; } + template + friend class TeamPolicyInternal; + + template< class ... OtherProperties > + TeamPolicyInternal(const TeamPolicyInternal& p) { + m_league_size = p.m_league_size; + m_team_size = p.m_team_size; + m_team_alloc = p.m_team_alloc; + m_team_iter = p.m_team_iter; + m_team_scratch_size[0] = p.m_team_scratch_size[0]; + m_thread_scratch_size[0] = p.m_thread_scratch_size[0]; + m_team_scratch_size[1] = p.m_team_scratch_size[1]; + m_thread_scratch_size[1] = p.m_thread_scratch_size[1]; + m_chunk_size = p.m_chunk_size; + } + //---------------------------------------- #ifdef KOKKOS_ENABLE_DEPRECATED_CODE @@ -734,7 +708,7 @@ public: inline int team_iter() const { return m_team_iter ; } /** \brief Specify league size, request team size */ - TeamPolicyInternal( typename traits::execution_space & + TeamPolicyInternal( const typename traits::execution_space & , int league_size_request , int team_size_request , int vector_length_request = 1 ) @@ -747,7 +721,7 @@ public: { init(league_size_request,team_size_request); (void) vector_length_request; } /** \brief Specify league size, request team size */ - TeamPolicyInternal( typename traits::execution_space & + TeamPolicyInternal( const typename traits::execution_space & , int league_size_request , const Kokkos::AUTO_t & /* team_size_request */ , int /* vector_length_request */ = 1 ) @@ -757,7 +731,11 @@ public: , m_team_scratch_size { 0 , 0 } , m_thread_scratch_size { 0 , 0 } , m_chunk_size(0) +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE { init(league_size_request,traits::execution_space::thread_pool_size(2)); } +#else + { init(league_size_request,traits::execution_space::impl_thread_pool_size(2)); } +#endif TeamPolicyInternal( int league_size_request , int team_size_request @@ -924,6 +902,23 @@ TeamThreadRange( const Impl::ThreadsExecTeamMember& thread, const iType1 & begin return Impl::TeamThreadRangeBoundariesStruct< iType, Impl::ThreadsExecTeamMember >( thread, iType(begin), iType(end) ); } +template< typename iType > +KOKKOS_INLINE_FUNCTION +Impl::TeamThreadRangeBoundariesStruct< iType, Impl::ThreadsExecTeamMember > +TeamVectorRange( const Impl::ThreadsExecTeamMember& thread, const iType& count ) +{ + return Impl::TeamThreadRangeBoundariesStruct< iType, Impl::ThreadsExecTeamMember >( thread, count ); +} + +template< typename iType1, typename iType2 > +KOKKOS_INLINE_FUNCTION +Impl::TeamThreadRangeBoundariesStruct< typename std::common_type< iType1, iType2 >::type, + Impl::ThreadsExecTeamMember> +TeamVectorRange( const Impl::ThreadsExecTeamMember& thread, const iType1 & begin, const iType2 & end ) +{ + typedef typename std::common_type< iType1, iType2 >::type iType; + return Impl::TeamThreadRangeBoundariesStruct< iType, Impl::ThreadsExecTeamMember >( thread, iType(begin), iType(end) ); +} template KOKKOS_INLINE_FUNCTION @@ -974,15 +969,18 @@ typename std::enable_if< !Kokkos::is_reducer< ValueType >::value >::type parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct& loop_boundaries, const Lambda & lambda, ValueType& result) { - result = ValueType(); + ValueType intermediate; + Sum sum(intermediate); + sum.init(intermediate); for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) { ValueType tmp = ValueType(); lambda(i,tmp); - result+=tmp; + intermediate+=tmp; } - result = loop_boundaries.thread.team_reduce(result,Impl::JoinAdd()); + loop_boundaries.thread.team_reduce(sum,intermediate); + result = sum.reference(); } template< typename iType, class Lambda, typename ReducerType > @@ -991,36 +989,14 @@ typename std::enable_if< Kokkos::is_reducer< ReducerType >::value >::type parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct& loop_boundaries, const Lambda & lambda, const ReducerType& reducer) { - reducer.init(reducer.reference()); + typename ReducerType::value_type value; + reducer.init(value); for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) { - lambda(i,reducer.reference()); + lambda(i,value); } - loop_boundaries.thread.team_reduce(reducer); -} - -/** \brief Intra-thread vector parallel_reduce. Executes lambda(iType i, ValueType & val) for each i=0..N-1. - * - * The range i=0..N-1 is mapped to all vector lanes of the the calling thread and a reduction of - * val is performed using JoinType(ValueType& val, const ValueType& update) and put into init_result. - * The input value of init_result is used as initializer for temporary variables of ValueType. Therefore - * the input value should be the neutral element with respect to the join operation (e.g. '0 for +-' or - * '1 for *'). This functionality requires C++11 support.*/ -template< typename iType, class Lambda, typename ValueType, class JoinType > -KOKKOS_INLINE_FUNCTION -void parallel_reduce(const Impl::TeamThreadRangeBoundariesStruct& loop_boundaries, - const Lambda & lambda, const JoinType& join, ValueType& init_result) { - - ValueType result = init_result; - - for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) { - ValueType tmp = ValueType(); - lambda(i,tmp); - join(result,tmp); - } - - init_result = loop_boundaries.thread.team_reduce(result,Impl::JoinLambdaAdapter(join)); + loop_boundaries.thread.team_reduce(reducer,value); } } //namespace Kokkos @@ -1068,25 +1044,6 @@ parallel_reduce(const Impl::ThreadVectorRangeBoundariesStruct -KOKKOS_INLINE_FUNCTION -void parallel_reduce(const Impl::ThreadVectorRangeBoundariesStruct& - loop_boundaries, const Lambda & lambda, const JoinType& join, ValueType& result ) { - -#ifdef KOKKOS_ENABLE_PRAGMA_IVDEP -#pragma ivdep -#endif - for( iType i = loop_boundaries.start; i < loop_boundaries.end; i+=loop_boundaries.increment) { - lambda(i,result); - } -} /** \brief Intra-thread vector parallel exclusive prefix sum. Executes lambda(iType i, ValueType & val, bool final) * for each i=0..N-1. diff --git a/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp b/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp index 42269176ed..022a5fc188 100644 --- a/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp +++ b/lib/kokkos/core/src/Threads/Kokkos_Threads_Parallel.hpp @@ -52,7 +52,6 @@ #include -#include #include #include diff --git a/lib/kokkos/core/src/eti/CMakeLists.txt b/lib/kokkos/core/src/eti/CMakeLists.txt index a4db7a7eb6..a7e7717a6e 100644 --- a/lib/kokkos/core/src/eti/CMakeLists.txt +++ b/lib/kokkos/core/src/eti/CMakeLists.txt @@ -4,6 +4,9 @@ endif() if (KOKKOS_ENABLE_OPENMP) add_subdirectory(OpenMP) endif() +if (KOKKOS_ENABLE_HPX) + add_subdirectory(HPX) +endif() if (KOKKOS_ENABLE_ROCM) add_subdirectory(ROCm) endif() diff --git a/lib/kokkos/core/src/eti/HPX/CMakeLists.txt b/lib/kokkos/core/src/eti/HPX/CMakeLists.txt new file mode 100644 index 0000000000..131a2d2e6e --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/CMakeLists.txt @@ -0,0 +1,148 @@ +set(D "${CMAKE_CURRENT_SOURCE_DIR}") +set(ETI_SOURCES +${ETI_SOURCES} +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank8.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank1.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank2.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank3.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank4.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank5.cpp +${D}/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank8.cpp +PARENT_SCOPE) diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank1.cpp new file mode 100644 index 0000000000..905c97c54e --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double*,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank2.cpp new file mode 100644 index 0000000000..a7632852ce --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double**,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank3.cpp new file mode 100644 index 0000000000..cff22240cf --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double***,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank4.cpp new file mode 100644 index 0000000000..2b667c674f --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double****,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank5.cpp new file mode 100644 index 0000000000..cd1a445d81 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double*****,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank8.cpp new file mode 100644 index 0000000000..3d805d5134 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutLeft_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double********,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank1.cpp new file mode 100644 index 0000000000..3883d581b6 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double*,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank2.cpp new file mode 100644 index 0000000000..55f3e200a5 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double**,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank3.cpp new file mode 100644 index 0000000000..ed6d57260b --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double***,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank4.cpp new file mode 100644 index 0000000000..ed1954e683 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double****,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank5.cpp new file mode 100644 index 0000000000..fb8dadb8d0 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double*****,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank8.cpp new file mode 100644 index 0000000000..16a0ed3e9c --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutRight_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double********,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank1.cpp new file mode 100644 index 0000000000..f846f94a96 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double*,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank2.cpp new file mode 100644 index 0000000000..f4b51a1d78 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double**,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank3.cpp new file mode 100644 index 0000000000..622b3119bd --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double***,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank4.cpp new file mode 100644 index 0000000000..de871103dd --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double****,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank5.cpp new file mode 100644 index 0000000000..720e075aea --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double*****,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank8.cpp new file mode 100644 index 0000000000..4c57c457c2 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double********,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank1.cpp new file mode 100644 index 0000000000..5a37da22c4 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float*,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank2.cpp new file mode 100644 index 0000000000..93a96ee554 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float**,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank3.cpp new file mode 100644 index 0000000000..dcfcc8a0e3 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float***,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank4.cpp new file mode 100644 index 0000000000..7082701282 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float****,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank5.cpp new file mode 100644 index 0000000000..cbbd7c9ef3 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float*****,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank8.cpp new file mode 100644 index 0000000000..22d6fc5387 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutLeft_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float********,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank1.cpp new file mode 100644 index 0000000000..d44e95e67e --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float*,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank2.cpp new file mode 100644 index 0000000000..ae79919c42 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float**,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank3.cpp new file mode 100644 index 0000000000..0c671ad593 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float***,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank4.cpp new file mode 100644 index 0000000000..24dd1c8354 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float****,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank5.cpp new file mode 100644 index 0000000000..6e2de8a02e --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float*****,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank8.cpp new file mode 100644 index 0000000000..38840ac9e6 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutRight_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float********,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank1.cpp new file mode 100644 index 0000000000..bcb105628b --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float*,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank2.cpp new file mode 100644 index 0000000000..8730f92f20 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float**,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank3.cpp new file mode 100644 index 0000000000..785996558b --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float***,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank4.cpp new file mode 100644 index 0000000000..3ae193ca65 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float****,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank5.cpp new file mode 100644 index 0000000000..81f91019d6 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float*****,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank8.cpp new file mode 100644 index 0000000000..d34a4870b9 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_float_LayoutStride_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float********,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank1.cpp new file mode 100644 index 0000000000..0da5ed1770 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t*,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank2.cpp new file mode 100644 index 0000000000..444dad079b --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t**,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank3.cpp new file mode 100644 index 0000000000..3f36a1d714 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t***,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank4.cpp new file mode 100644 index 0000000000..51c964b92d --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t****,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank5.cpp new file mode 100644 index 0000000000..1a26522ff5 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t*****,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank8.cpp new file mode 100644 index 0000000000..9bd9af3fe3 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutLeft_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t********,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank1.cpp new file mode 100644 index 0000000000..dd5a325535 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t*,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank2.cpp new file mode 100644 index 0000000000..30a44c0a80 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t**,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank3.cpp new file mode 100644 index 0000000000..0b73280c6e --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t***,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank4.cpp new file mode 100644 index 0000000000..3997d8ca58 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t****,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank5.cpp new file mode 100644 index 0000000000..6cbaa59223 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t*****,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank8.cpp new file mode 100644 index 0000000000..351001c8d1 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutRight_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t********,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank1.cpp new file mode 100644 index 0000000000..d37e34af30 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t*,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank2.cpp new file mode 100644 index 0000000000..7609d9478f --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t**,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank3.cpp new file mode 100644 index 0000000000..30f0c1d882 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t***,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank4.cpp new file mode 100644 index 0000000000..4c4109e298 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t****,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank5.cpp new file mode 100644 index 0000000000..189245d352 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t*****,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank8.cpp new file mode 100644 index 0000000000..921a8e88c7 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int64_t_LayoutStride_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t********,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank1.cpp new file mode 100644 index 0000000000..7e492aa25f --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int*,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank2.cpp new file mode 100644 index 0000000000..13b1a78d7c --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int**,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank3.cpp new file mode 100644 index 0000000000..03fa72c21c --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int***,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank4.cpp new file mode 100644 index 0000000000..10a46bcd9d --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int****,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank5.cpp new file mode 100644 index 0000000000..4c23c7e796 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int*****,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank8.cpp new file mode 100644 index 0000000000..1bc7ab41f7 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutLeft_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutLeft,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutLeft,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutLeft,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int********,LayoutLeft,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank1.cpp new file mode 100644 index 0000000000..0206838af6 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int*,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank2.cpp new file mode 100644 index 0000000000..78b67a4a2a --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int**,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank3.cpp new file mode 100644 index 0000000000..564f530d9b --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int***,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank4.cpp new file mode 100644 index 0000000000..b5ae4ae52a --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int****,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank5.cpp new file mode 100644 index 0000000000..b2c91a1aa1 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int*****,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank8.cpp new file mode 100644 index 0000000000..18e3f2b9b9 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutRight_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutRight,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutRight,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutRight,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int********,LayoutRight,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank1.cpp new file mode 100644 index 0000000000..e3d08c6e38 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int*,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank2.cpp new file mode 100644 index 0000000000..5001fc2781 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int**,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank3.cpp new file mode 100644 index 0000000000..fd45308d15 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int***,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank4.cpp new file mode 100644 index 0000000000..d2fca73151 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int****,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank5.cpp new file mode 100644 index 0000000000..c7fafd4aec --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int*****,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank8.cpp new file mode 100644 index 0000000000..046aafa6ad --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_int_LayoutStride_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutStride,LayoutRight, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutStride,LayoutLeft, Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutStride,LayoutStride,Experimental::HPX,int64_t) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int********,LayoutStride,Experimental::HPX,int64_t) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank1.cpp new file mode 100644 index 0000000000..60f78b7a57 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double*,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank2.cpp new file mode 100644 index 0000000000..304a5afc0d --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double**,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank3.cpp new file mode 100644 index 0000000000..8aeaf8a1f8 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double***,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank4.cpp new file mode 100644 index 0000000000..26ff7aefed --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double****,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank5.cpp new file mode 100644 index 0000000000..518d000eea --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double*****,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank8.cpp new file mode 100644 index 0000000000..36b3b4fab8 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutLeft_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double********,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank1.cpp new file mode 100644 index 0000000000..df5c890a49 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double*,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank2.cpp new file mode 100644 index 0000000000..b120215692 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double**,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank3.cpp new file mode 100644 index 0000000000..9b5e4c2e5f --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double***,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank4.cpp new file mode 100644 index 0000000000..74ad489303 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double****,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank5.cpp new file mode 100644 index 0000000000..bc9dbc65c1 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double*****,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank8.cpp new file mode 100644 index 0000000000..fbd98c8011 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutRight_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double********,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank1.cpp new file mode 100644 index 0000000000..d52c5306d0 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double*,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank2.cpp new file mode 100644 index 0000000000..5cc29daaca --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double**,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double**,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank3.cpp new file mode 100644 index 0000000000..7e63d80236 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double***,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double***,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank4.cpp new file mode 100644 index 0000000000..11447c11b5 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double****,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double****,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank5.cpp new file mode 100644 index 0000000000..bafe266044 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double*****,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double*****,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank8.cpp new file mode 100644 index 0000000000..e4ef20c370 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_double_LayoutStride_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(double********,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(double********,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank1.cpp new file mode 100644 index 0000000000..fb00c3bfd3 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float*,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank2.cpp new file mode 100644 index 0000000000..12718353e8 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float**,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank3.cpp new file mode 100644 index 0000000000..c9ab75062d --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float***,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank4.cpp new file mode 100644 index 0000000000..71380c21a2 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float****,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank5.cpp new file mode 100644 index 0000000000..9787086a80 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float*****,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank8.cpp new file mode 100644 index 0000000000..81072d77cb --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutLeft_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float********,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank1.cpp new file mode 100644 index 0000000000..363b05bace --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float*,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank2.cpp new file mode 100644 index 0000000000..ce1bc89e01 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float**,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank3.cpp new file mode 100644 index 0000000000..4af590818c --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float***,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank4.cpp new file mode 100644 index 0000000000..ad399eff76 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float****,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank5.cpp new file mode 100644 index 0000000000..661edef668 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float*****,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank8.cpp new file mode 100644 index 0000000000..48cb4a34b1 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutRight_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float********,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank1.cpp new file mode 100644 index 0000000000..d2f88bb243 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float*,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank2.cpp new file mode 100644 index 0000000000..58ce6f1911 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float**,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float**,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank3.cpp new file mode 100644 index 0000000000..bc4efab1e4 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float***,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float***,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank4.cpp new file mode 100644 index 0000000000..6225cf9720 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float****,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float****,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank5.cpp new file mode 100644 index 0000000000..e50472d850 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float*****,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float*****,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank8.cpp new file mode 100644 index 0000000000..5ad427acc5 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_float_LayoutStride_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(float********,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(float********,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank1.cpp new file mode 100644 index 0000000000..4ae2437fc8 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t*,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank2.cpp new file mode 100644 index 0000000000..02a2b8e1d9 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t**,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank3.cpp new file mode 100644 index 0000000000..ff693c9b4f --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t***,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank4.cpp new file mode 100644 index 0000000000..d96960d4a7 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t****,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank5.cpp new file mode 100644 index 0000000000..05c3ef68eb --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t*****,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank8.cpp new file mode 100644 index 0000000000..d96f47ece0 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutLeft_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t********,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank1.cpp new file mode 100644 index 0000000000..208933899e --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t*,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank2.cpp new file mode 100644 index 0000000000..aa7d9b8f15 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t**,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank3.cpp new file mode 100644 index 0000000000..e43a1783fd --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t***,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank4.cpp new file mode 100644 index 0000000000..6706074819 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t****,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank5.cpp new file mode 100644 index 0000000000..cd7082dcb3 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t*****,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank8.cpp new file mode 100644 index 0000000000..8735d58605 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutRight_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t********,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank1.cpp new file mode 100644 index 0000000000..ec371dcba7 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t*,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank2.cpp new file mode 100644 index 0000000000..354da99794 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t**,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t**,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank3.cpp new file mode 100644 index 0000000000..bbc32aba03 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t***,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t***,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank4.cpp new file mode 100644 index 0000000000..addbbb291a --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t****,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t****,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank5.cpp new file mode 100644 index 0000000000..dbebda1594 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t*****,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t*****,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank8.cpp new file mode 100644 index 0000000000..f8a89b4226 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int64_t_LayoutStride_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int64_t********,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int64_t********,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank1.cpp new file mode 100644 index 0000000000..7f0b9fc346 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int*,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank2.cpp new file mode 100644 index 0000000000..4a31e60a3a --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int**,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank3.cpp new file mode 100644 index 0000000000..e876da3a6c --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int***,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank4.cpp new file mode 100644 index 0000000000..a7ee2c554d --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int****,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank5.cpp new file mode 100644 index 0000000000..4769c235bc --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int*****,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank8.cpp new file mode 100644 index 0000000000..3ac618b5dd --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutLeft,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutLeft,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutLeft,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int********,LayoutLeft,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank1.cpp new file mode 100644 index 0000000000..825bee722f --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int*,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank2.cpp new file mode 100644 index 0000000000..44e24e57f3 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int**,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank3.cpp new file mode 100644 index 0000000000..0b18c7e5c0 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int***,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank4.cpp new file mode 100644 index 0000000000..951d770305 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int****,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank5.cpp new file mode 100644 index 0000000000..a0e80d764d --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int*****,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank8.cpp new file mode 100644 index 0000000000..d8cd0155af --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutRight_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutRight,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutRight,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutRight,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int********,LayoutRight,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank1.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank1.cpp new file mode 100644 index 0000000000..c4bd8a043a --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank1.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int*,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank2.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank2.cpp new file mode 100644 index 0000000000..566eb71e4d --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank2.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int**,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int**,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank3.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank3.cpp new file mode 100644 index 0000000000..4b99a8fd0c --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank3.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int***,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int***,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank4.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank4.cpp new file mode 100644 index 0000000000..6cf55bb5b4 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank4.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int****,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int****,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank5.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank5.cpp new file mode 100644 index 0000000000..932a322bac --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank5.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int*****,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int*****,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank8.cpp b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank8.cpp new file mode 100644 index 0000000000..f46a156a93 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutStride_Rank8.cpp @@ -0,0 +1,54 @@ +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Kokkos is licensed under 3-clause BSD terms of use: +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER + +#define KOKKOS_IMPL_COMPILING_LIBRARY true +#include +namespace Kokkos { +namespace Impl { +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutStride,LayoutRight, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutStride,LayoutLeft, Experimental::HPX,int) +KOKKOS_IMPL_VIEWCOPY_ETI_INST(int********,LayoutStride,LayoutStride,Experimental::HPX,int) +KOKKOS_IMPL_VIEWFILL_ETI_INST(int********,LayoutStride,Experimental::HPX,int) + +} +} diff --git a/lib/kokkos/core/src/eti/HPX/Makefile.eti_HPX b/lib/kokkos/core/src/eti/HPX/Makefile.eti_HPX new file mode 100644 index 0000000000..904f32fb82 --- /dev/null +++ b/lib/kokkos/core/src/eti/HPX/Makefile.eti_HPX @@ -0,0 +1,288 @@ +Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank1.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank1.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank1.cpp +Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank2.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank2.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank2.cpp +Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank3.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank3.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank3.cpp +Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank4.o: $(KOKKOS_CPP_DEPENDS) $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int_int_LayoutLeft_Rank4.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c 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$(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank8.cpp + $(CXX) $(KOKKOS_CPPFLAGS) $(KOKKOS_CXXFLAGS) $(CXXFLAGS) -c $(KOKKOS_ETI_PATH)/HPX/Kokkos_HPX_ViewCopyETIInst_int64_t_double_LayoutStride_Rank8.cpp diff --git a/lib/kokkos/core/src/impl/Kokkos_AnalyzePolicy.hpp b/lib/kokkos/core/src/impl/Kokkos_AnalyzePolicy.hpp index d27c2e1306..50af5ec82e 100644 --- a/lib/kokkos/core/src/impl/Kokkos_AnalyzePolicy.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_AnalyzePolicy.hpp @@ -56,11 +56,12 @@ template < typename ExecutionSpace = void , typename IndexType = void , typename IterationPattern = void , typename LaunchBounds = void + , typename MyWorkItemProperty = Kokkos::Experimental::WorkItemProperty::None_t > struct PolicyTraitsBase { using type = PolicyTraitsBase< ExecutionSpace, Schedule, WorkTag, IndexType, - IterationPattern, LaunchBounds>; + IterationPattern, LaunchBounds, MyWorkItemProperty>; using execution_space = ExecutionSpace; using schedule_type = Schedule; @@ -68,8 +69,23 @@ struct PolicyTraitsBase using index_type = IndexType; using iteration_pattern = IterationPattern; using launch_bounds = LaunchBounds; + using work_item_property = MyWorkItemProperty; }; +template +struct SetWorkItemProperty +{ + static_assert( std::is_same::value + , "Kokkos Error: More than one work item property given" ); + using type = PolicyTraitsBase< typename PolicyBase::execution_space + , typename PolicyBase::schedule_type + , typename PolicyBase::work_tag + , typename PolicyBase::index_type + , typename PolicyBase::iteration_pattern + , typename PolicyBase::launch_bounds + , Property + >; +}; template struct SetExecutionSpace @@ -82,6 +98,7 @@ struct SetExecutionSpace , typename PolicyBase::index_type , typename PolicyBase::iteration_pattern , typename PolicyBase::launch_bounds + , typename PolicyBase::work_item_property >; }; @@ -96,6 +113,7 @@ struct SetSchedule , typename PolicyBase::index_type , typename PolicyBase::iteration_pattern , typename PolicyBase::launch_bounds + , typename PolicyBase::work_item_property >; }; @@ -110,6 +128,7 @@ struct SetWorkTag , typename PolicyBase::index_type , typename PolicyBase::iteration_pattern , typename PolicyBase::launch_bounds + , typename PolicyBase::work_item_property >; }; @@ -124,6 +143,7 @@ struct SetIndexType , IndexType , typename PolicyBase::iteration_pattern , typename PolicyBase::launch_bounds + , typename PolicyBase::work_item_property >; }; @@ -139,6 +159,7 @@ struct SetIterationPattern , typename PolicyBase::index_type , IterationPattern , typename PolicyBase::launch_bounds + , typename PolicyBase::work_item_property >; }; @@ -154,6 +175,7 @@ struct SetLaunchBounds , typename PolicyBase::index_type , typename PolicyBase::iteration_pattern , LaunchBounds + , typename PolicyBase::work_item_property >; }; @@ -170,8 +192,9 @@ struct AnalyzePolicy : public , typename std::conditional< std::is_integral::value , SetIndexType > , typename std::conditional< is_iteration_pattern::value, SetIterationPattern , typename std::conditional< is_launch_bounds::value , SetLaunchBounds + , typename std::conditional< Experimental::is_work_item_property::value, SetWorkItemProperty , SetWorkTag - >::type >::type >::type >::type >::type>::type::type + >::type >::type >::type >::type >::type>::type>::type::type , Traits... > {}; @@ -208,13 +231,15 @@ struct AnalyzePolicy , typename Base::launch_bounds >::type; + using work_item_property = typename Base::work_item_property; + using type = PolicyTraitsBase< execution_space , schedule_type , work_tag , index_type , iteration_pattern , launch_bounds - >; + , work_item_property>; }; template diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp index 3d99b07568..63067c137a 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Strong.hpp @@ -53,6 +53,13 @@ #include #endif +#include +#include + +#if defined(KOKKOS_ENABLE_CUDA) +#include +#endif + namespace Kokkos { //---------------------------------------------------------------------------- @@ -326,7 +333,165 @@ bool atomic_compare_exchange_strong(volatile T* const dest, const T compare, con } //---------------------------------------------------------------------------- -} // namespace Kokkos +namespace Impl { +// memory-ordered versions are in the Impl namespace + +template +KOKKOS_INLINE_FUNCTION +bool _atomic_compare_exchange_strong_fallback( + T* dest, T compare, T val, memory_order_seq_cst_t, MemoryOrderFailure +) +{ + Kokkos::memory_fence(); + auto rv = Kokkos::atomic_compare_exchange_strong( + dest, compare, val + ); + Kokkos::memory_fence(); + return rv; +} + +template +KOKKOS_INLINE_FUNCTION +bool _atomic_compare_exchange_strong_fallback( + T* dest, T compare, T val, memory_order_acquire_t, MemoryOrderFailure +) +{ + auto rv = Kokkos::atomic_compare_exchange_strong( + dest, compare, val + ); + Kokkos::memory_fence(); + return rv; +} + +template +KOKKOS_INLINE_FUNCTION +bool _atomic_compare_exchange_strong_fallback( + T* dest, T compare, T val, memory_order_release_t, MemoryOrderFailure +) +{ + Kokkos::memory_fence(); + return Kokkos::atomic_compare_exchange_strong( + dest, compare, val + ); +} + +template +KOKKOS_INLINE_FUNCTION +bool _atomic_compare_exchange_strong_fallback( + T* dest, T compare, T val, memory_order_relaxed_t, MemoryOrderFailure +) +{ + return Kokkos::atomic_compare_exchange_strong( + dest, compare, val + ); +} + +#if (defined(KOKKOS_ENABLE_GNU_ATOMICS) && !defined(__CUDA_ARCH__)) \ + || (defined(KOKKOS_ENABLE_INTEL_ATOMICS) && !defined(__CUDA_ARCH__)) \ + || defined(KOKKOS_ENABLE_CUDA_ASM_ATOMICS) + +#if defined(__CUDA_ARCH__) + #define KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH __inline__ __device__ +#else + #define KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH inline +#endif + +template +KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH +bool _atomic_compare_exchange_strong( + T* dest, T compare, T val, + MemoryOrderSuccess, + MemoryOrderFailure, + typename std::enable_if< + ( + sizeof(T) == 1 + || sizeof(T) == 2 + || sizeof(T) == 4 + || sizeof(T) == 8 + ) + && std::is_same< + typename MemoryOrderSuccess::memory_order, + typename std::remove_cv::type + >::value + && std::is_same< + typename MemoryOrderFailure::memory_order, + typename std::remove_cv::type + >::value, + void const** + >::type = nullptr +) { + return __atomic_compare_exchange_n( + dest, &compare, val, /* weak = */ false, + MemoryOrderSuccess::gnu_constant, + MemoryOrderFailure::gnu_constant + ); +} + +template +KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH +bool _atomic_compare_exchange_strong( + T* dest, T compare, T val, + MemoryOrderSuccess order_success, + MemoryOrderFailure order_failure, + typename std::enable_if< + !( + sizeof(T) == 1 + || sizeof(T) == 2 + || sizeof(T) == 4 + || sizeof(T) == 8 + ) + && std::is_same< + typename MemoryOrderSuccess::memory_order, + typename std::remove_cv::type + >::value + && std::is_same< + typename MemoryOrderFailure::memory_order, + typename std::remove_cv::type + >::value, + void const** + >::type = nullptr +) { + return _atomic_compare_exchange_fallback( + dest, compare, val, + order_success, order_failure + ); +} + +#else + +template +KOKKOS_INLINE_FUNCTION +bool _atomic_compare_exchange_strong( + T* dest, T compare, T val, + MemoryOrderSuccess order_success, + MemoryOrderFailure order_failure +) { + return _atomic_compare_exchange_strong_fallback( + dest, compare, val, order_success, order_failure + ); +} + +#endif + +// TODO static asserts in overloads that don't make sense (as listed in https://gcc.gnu.org/onlinedocs/gcc-5.2.0/gcc/_005f_005fatomic-Builtins.html) +template +KOKKOS_FORCEINLINE_FUNCTION +bool atomic_compare_exchange_strong( + T* dest, T compare, T val, + MemoryOrderSuccess order_success, + MemoryOrderFailure order_failure +) { + return _atomic_compare_exchange_strong(dest, compare, val, order_success, order_failure); +} + + +} // end namespace Impl + +} // namespace Kokkos + +#if defined(KOKKOS_ENABLE_CUDA) +#include +#endif #endif diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Weak.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Weak.hpp new file mode 100644 index 0000000000..3abc8ed4b7 --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Compare_Exchange_Weak.hpp @@ -0,0 +1,418 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#if defined( KOKKOS_ENABLE_RFO_PREFETCH ) +#include +#endif + +#include +#include +#ifndef KOKKOS_ATOMIC_COMPARE_EXCHANGE_WEAK_HPP +#define KOKKOS_ATOMIC_COMPARE_EXCHANGE_WEAK_HPP + +#if defined(KOKKOS_ENABLE_CUDA) +#include +#endif + +namespace Kokkos { + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- +// Cuda sm_70 or greater supports C++-like semantics directly + +#if defined( KOKKOS_ENABLE_CUDA ) + +#if defined(__CUDA_ARCH__) || defined(KOKKOS_IMPL_CUDA_CLANG_WORKAROUND) + + +#if __CUDA_ARCH__ >= 700 +// See: https://github.com/ogiroux/freestanding +# define kokkos_cuda_internal_cas_release_32(ptr, old, expected, desired) \ + asm volatile("atom.cas.release.sys.b32 %0, [%1], %2, %3;" : "=r"(old) : "l"(ptr), "r"(expected), "r"(desired) : "memory") +# define kokkos_cuda_internal_cas_acquire_32(ptr, old, expected, desired) \ + asm volatile("atom.cas.acquire.sys.b32 %0, [%1], %2, %3;" : "=r"(old) : "l"(ptr), "r"(expected), "r"(desired) : "memory") +# define kokkos_cuda_internal_cas_acq_rel_32(ptr, old, expected, desired) \ + asm volatile("atom.cas.acq_rel.sys.b32 %0, [%1], %2, %3;" : "=r"(old) : "l"(ptr), "r"(expected), "r"(desired) : "memory") +# define kokkos_cuda_internal_cas_relaxed_32(ptr, old, expected, desired) \ + asm volatile("atom.cas.relaxed.sys.b32 %0, [%1], %2, %3;" : "=r"(old) : "l"(ptr), "r"(expected), "r"(desired) : "memory") +# define kokkos_cuda_internal_fence_seq_cst() asm volatile("fence.sc.sys;" : : : "memory") +# define kokkos_cuda_internal_fence_acq_rel() asm volatile("fence.acq_rel.sys;" : : : "memory") +#else +# define kokkos_cuda_internal_fence_acq_rel() asm volatile("membar.sys;" : : : "memory") +# define kokkos_cuda_internal_fence_seq_cst() asm volatile("membar.sys;" : : : "memory") +#endif + + +// 32-bit version +template ::type = 0 +> +__inline__ __device__ +bool +atomic_compare_exchange_weak( + T volatile* const dest, + T* const expected, + T const desired, + std::memory_order success_order = std::memory_order_seq_cst, + std::memory_order failure_order = std::memory_order_seq_cst +) { + // TODO assert that success_order >= failure_order + // See: https://github.com/ogiroux/freestanding + int32_t tmp = 0; + int32_t old = 0; + memcpy(&tmp, &desired, sizeof(T)); + memcpy(&old, expected, sizeof(T)); + int32_t old_tmp = old; +#if __CUDA_ARCH__ >= 700 + switch(success_order) { + case std::memory_order_seq_cst: + // sequentially consistent is just an acquire with a seq_cst fence + kokkos_cuda_internal_fence_seq_cst(); + kokkos_cuda_internal_cas_acquire_32((T*)dest, old, old_tmp, tmp); + break; + case std::memory_order_acquire: + kokkos_cuda_internal_cas_acquire_32((T*)dest, old, old_tmp, tmp); + break; + case std::memory_order_consume: + // same as acquire on PTX compatible platforms + kokkos_cuda_internal_cas_acquire_32((T*)dest, old, old_tmp, tmp); + break; + case std::memory_order_acq_rel: + kokkos_cuda_internal_cas_acq_rel_32((T*)dest, old, old_tmp, tmp); + break; + case std::memory_order_release: + kokkos_cuda_internal_cas_release_32((T*)dest, old, old_tmp, tmp); + break; + case std::memory_order_relaxed: + kokkos_cuda_internal_cas_relaxed_32((T*)dest, old, old_tmp, tmp); + break; + }; +#else + // All of the orders that require a fence before the relaxed atomic operation: + if( + success_order == std::memory_order_release + || success_order == std::memory_order_acq_rel + ) { + kokkos_cuda_internal_fence_acq_rel(); + } + else if(success_order == std::memory_order_seq_cst) { + kokkos_cuda_internal_fence_seq_cst(); + } + // This is relaxed: + // Cuda API requires casting away volatile + atomicCAS((T*)dest, old_tmp, tmp); +#endif + bool const rv = (old == old_tmp); +#if __CUDA_ARCH__ < 700 + if(rv) { + if( + success_order == std::memory_order_acquire + || success_order == std::memory_order_consume + || success_order == std::memory_order_acq_rel + ) { + kokkos_cuda_internal_fence_acq_rel(); + } + else if(success_order == std::memory_order_seq_cst) { + kokkos_cuda_internal_fence_seq_cst(); + } + } + else { + if( + failure_order == std::memory_order_acquire + || failure_order == std::memory_order_consume + || failure_order == std::memory_order_acq_rel + ) { + kokkos_cuda_internal_fence_acq_rel(); + } + else if(failure_order == std::memory_order_seq_cst) { + kokkos_cuda_internal_fence_seq_cst(); + } + } +#endif + memcpy(expected, &old, sizeof(T)); + return rv; +} + +// 64-bit version +template ::type = 0 +> +bool +atomic_compare_exchange_weak( + T volatile* const dest, + T* const expected, + T const desired, + std::memory_order success_order = std::memory_order_seq_cst, + std::memory_order failure_order = std::memory_order_seq_cst +) { + // TODO assert that success_order >= failure_order + // See: https://github.com/ogiroux/freestanding + int64_t tmp = 0; + int64_t old = 0; + memcpy(&tmp, &desired, sizeof(T)); + memcpy(&old, expected, sizeof(T)); + int64_t old_tmp = old; +#if __CUDA_ARCH__ >= 700 + switch(success_order) { + case std::memory_order_seq_cst: + // sequentially consistent is just an acquire with a seq_cst fence + kokkos_cuda_internal_fence_seq_cst(); + kokkos_cuda_internal_cas_acquire_64((T*)dest, old, old_tmp, tmp); + break; + case std::memory_order_acquire: + kokkos_cuda_internal_cas_acquire_64((T*)dest, old, old_tmp, tmp); + break; + case std::memory_order_consume: + // same as acquire on PTX compatible platforms + kokkos_cuda_internal_cas_acquire_64((T*)dest, old, old_tmp, tmp); + break; + case std::memory_order_acq_rel: + kokkos_cuda_internal_cas_acq_rel_64((T*)dest, old, old_tmp, tmp); + break; + case std::memory_order_release: + kokkos_cuda_internal_cas_release_64((T*)dest, old, old_tmp, tmp); + break; + case std::memory_order_relaxed: + kokkos_cuda_internal_cas_relaxed_64((T*)dest, old, old_tmp, tmp); + break; + }; +#else + // Cuda API requires casting away volatile + atomicCAS((T*)dest, old_tmp, tmp); +#endif + bool const rv = (old == old_tmp); + memcpy(expected, &old, sizeof(T)); + return rv; +} + +#endif // defined(__CUDA_ARCH__) || defined(KOKKOS_IMPL_CUDA_CLANG_WORKAROUND) + +#endif // defined( KOKKOS_ENABLE_CUDA ) + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +// GCC native CAS supports int, long, unsigned int, unsigned long. +// Intel native CAS support int and long with the same interface as GCC. +#if !defined(KOKKOS_ENABLE_ROCM_ATOMICS) +#if !defined(__CUDA_ARCH__) || defined(KOKKOS_IMPL_CUDA_CLANG_WORKAROUND) +#if defined(KOKKOS_ENABLE_GNU_ATOMICS) || defined(KOKKOS_ENABLE_INTEL_ATOMICS) + +inline +int atomic_compare_exchange( volatile int * const dest, const int compare, const int val) +{ +#if defined( KOKKOS_ENABLE_RFO_PREFETCH ) + _mm_prefetch( (const char*) dest, _MM_HINT_ET0 ); +#endif + return __sync_val_compare_and_swap(dest,compare,val); +} + +inline +long atomic_compare_exchange( volatile long * const dest, const long compare, const long val ) +{ +#if defined( KOKKOS_ENABLE_RFO_PREFETCH ) + _mm_prefetch( (const char*) dest, _MM_HINT_ET0 ); +#endif + return __sync_val_compare_and_swap(dest,compare,val); +} + +#if defined( KOKKOS_ENABLE_GNU_ATOMICS ) + +// GCC supports unsigned + +inline +unsigned int atomic_compare_exchange( volatile unsigned int * const dest, const unsigned int compare, const unsigned int val ) +{ return __sync_val_compare_and_swap(dest,compare,val); } + +inline +unsigned long atomic_compare_exchange( volatile unsigned long * const dest , + const unsigned long compare , + const unsigned long val ) +{ return __sync_val_compare_and_swap(dest,compare,val); } + +#endif + +template < typename T > +inline +T atomic_compare_exchange( volatile T * const dest, const T & compare, + typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(int) , const T & >::type val ) +{ + union U { + int i ; + T t ; + KOKKOS_INLINE_FUNCTION U() {}; + } tmp ; + +#if defined( KOKKOS_ENABLE_RFO_PREFETCH ) + _mm_prefetch( (const char*) dest, _MM_HINT_ET0 ); +#endif + + tmp.i = __sync_val_compare_and_swap( (int*) dest , *((int*)&compare) , *((int*)&val) ); + return tmp.t ; +} + +template < typename T > +inline +T atomic_compare_exchange( volatile T * const dest, const T & compare, + typename Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) && + sizeof(T) == sizeof(long) , const T & >::type val ) +{ + union U { + long i ; + T t ; + KOKKOS_INLINE_FUNCTION U() {}; + } tmp ; + +#if defined( KOKKOS_ENABLE_RFO_PREFETCH ) + _mm_prefetch( (const char*) dest, _MM_HINT_ET0 ); +#endif + + tmp.i = __sync_val_compare_and_swap( (long*) dest , *((long*)&compare) , *((long*)&val) ); + return tmp.t ; +} + +#if defined( KOKKOS_ENABLE_ASM) && defined ( KOKKOS_ENABLE_ISA_X86_64 ) +template < typename T > +inline +T atomic_compare_exchange( volatile T * const dest, const T & compare, + typename Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) && + sizeof(T) != sizeof(long) && + sizeof(T) == sizeof(Impl::cas128_t), const T & >::type val ) +{ + union U { + Impl::cas128_t i ; + T t ; + KOKKOS_INLINE_FUNCTION U() {}; + } tmp ; + +#if defined( KOKKOS_ENABLE_RFO_PREFETCH ) + _mm_prefetch( (const char*) dest, _MM_HINT_ET0 ); +#endif + + tmp.i = Impl::cas128( (Impl::cas128_t*) dest , *((Impl::cas128_t*)&compare) , *((Impl::cas128_t*)&val) ); + return tmp.t ; +} +#endif + +template < typename T > +inline +T atomic_compare_exchange( volatile T * const dest , const T compare , + typename Kokkos::Impl::enable_if< + ( sizeof(T) != 4 ) + && ( sizeof(T) != 8 ) + #if defined(KOKKOS_ENABLE_ASM) && defined ( KOKKOS_ENABLE_ISA_X86_64 ) + && ( sizeof(T) != 16 ) + #endif + , const T >::type& val ) +{ +#if defined( KOKKOS_ENABLE_RFO_PREFETCH ) + _mm_prefetch( (const char*) dest, _MM_HINT_ET0 ); +#endif + + while( !Impl::lock_address_host_space( (void*) dest ) ); + T return_val = *dest; + if( return_val == compare ) { + // Don't use the following line of code here: + // + //const T tmp = *dest = val; + // + // Instead, put each assignment in its own statement. This is + // because the overload of T::operator= for volatile *this should + // return void, not volatile T&. See Kokkos #177: + // + // https://github.com/kokkos/kokkos/issues/177 + *dest = val; + const T tmp = *dest; + #ifndef KOKKOS_COMPILER_CLANG + (void) tmp; + #endif + } + Impl::unlock_address_host_space( (void*) dest ); + return return_val; +} +//---------------------------------------------------------------------------- + +#elif defined( KOKKOS_ENABLE_OPENMP_ATOMICS ) + +template< typename T > +KOKKOS_INLINE_FUNCTION +T atomic_compare_exchange( volatile T * const dest, const T compare, const T val ) +{ + T retval; +#pragma omp critical + { + retval = dest[0]; + if ( retval == compare ) + dest[0] = val; + } + return retval; +} + +#elif defined( KOKKOS_ENABLE_SERIAL_ATOMICS ) + +template< typename T > +KOKKOS_INLINE_FUNCTION +T atomic_compare_exchange( volatile T * const dest_v, const T compare, const T val ) +{ + T* dest = const_cast(dest_v); + T retval = *dest; + if (retval == compare) *dest = val; + return retval; +} + +#endif +#endif +#endif // !defined ROCM_ATOMICS + +template +KOKKOS_INLINE_FUNCTION +bool atomic_compare_exchange_strong(volatile T* const dest, const T compare, const T val) +{ + return compare == atomic_compare_exchange(dest, compare, val); +} +//---------------------------------------------------------------------------- + +} // namespace Kokkos + +#endif + diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp index d6fab81133..495fd48477 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Add.hpp @@ -90,10 +90,12 @@ __inline__ __device__ T atomic_fetch_add( volatile T * const dest , typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(int) , const T >::type val ) { - union U { + // to work around a bug in the clang cuda compiler, the name here needs to be + // different from the one internal to the other overloads + union U1 { int i ; T t ; - KOKKOS_INLINE_FUNCTION U() {}; + KOKKOS_INLINE_FUNCTION U1() {}; } assume , oldval , newval ; oldval.t = *dest ; @@ -113,10 +115,12 @@ T atomic_fetch_add( volatile T * const dest , typename Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) && sizeof(T) == sizeof(unsigned long long int) , const T >::type val ) { - union U { + // to work around a bug in the clang cuda compiler, the name here needs to be + // different from the one internal to the other overloads + union U2 { unsigned long long int i ; T t ; - KOKKOS_INLINE_FUNCTION U() {}; + KOKKOS_INLINE_FUNCTION U2() {}; } assume , oldval , newval ; oldval.t = *dest ; @@ -176,7 +180,7 @@ T atomic_fetch_add( volatile T * const dest , #if !defined(__CUDA_ARCH__) || defined(KOKKOS_IMPL_CUDA_CLANG_WORKAROUND) #if defined(KOKKOS_ENABLE_GNU_ATOMICS) || defined(KOKKOS_ENABLE_INTEL_ATOMICS) -#if defined( KOKKOS_ENABLE_ASM ) && defined ( KOKKOS_ENABLE_ISA_X86_64 ) +#if defined( KOKKOS_ENABLE_ASM ) && (defined(KOKKOS_ENABLE_ISA_X86_64) || defined(KOKKOS_KNL_USE_ASM_WORKAROUND)) inline int atomic_fetch_add( volatile int * dest , const int val ) { diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp index 48dc8731ef..7a4f95cd99 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Fetch_Sub.hpp @@ -89,7 +89,11 @@ __inline__ __device__ T atomic_fetch_sub( volatile T * const dest , typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(int) , const T >::type val ) { - union { int i ; T t ; } oldval , assume , newval ; + union U { + int i ; + T t ; + KOKKOS_INLINE_FUNCTION U() {} + } oldval , assume , newval ; oldval.t = *dest ; @@ -108,7 +112,11 @@ T atomic_fetch_sub( volatile T * const dest , typename Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) && sizeof(T) == sizeof(unsigned long long int) , const T >::type val ) { - union { unsigned long long int i ; T t ; } oldval , assume , newval ; + union U { + unsigned long long int i ; + T t ; + KOKKOS_INLINE_FUNCTION U() {} + } oldval , assume , newval ; oldval.t = *dest ; @@ -211,7 +219,11 @@ inline T atomic_fetch_sub( volatile T * const dest , typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(int) , const T >::type val ) { - union { int i ; T t ; } assume , oldval , newval ; + union U { + int i ; + T t ; + KOKKOS_INLINE_FUNCTION U() {} + } oldval , assume , newval ; #if defined( KOKKOS_ENABLE_RFO_PREFETCH ) _mm_prefetch( (const char*) dest, _MM_HINT_ET0 ); @@ -238,7 +250,11 @@ T atomic_fetch_sub( volatile T * const dest , _mm_prefetch( (const char*) dest, _MM_HINT_ET0 ); #endif - union { long i ; T t ; } assume , oldval , newval ; + union U { + long i ; + T t ; + KOKKOS_INLINE_FUNCTION U() {} + } oldval , assume , newval ; oldval.t = *dest ; diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp index a3a18166af..c1a7d80364 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Generic.hpp @@ -156,13 +156,17 @@ T atomic_fetch_oper( const Oper& op, volatile T * const dest , typename Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) && sizeof(T) == sizeof(unsigned long long int) , const T >::type val ) { - union { unsigned long long int i ; T t ; } oldval , assume , newval ; + union U { + unsigned long long int i ; + T t ; + KOKKOS_INLINE_FUNCTION U() {} + } oldval , assume , newval ; oldval.t = *dest ; do { assume.i = oldval.i ; - newval.t = Oper::apply(assume.t, val) ; + newval.t = op.apply(assume.t, val) ; oldval.i = Kokkos::atomic_compare_exchange( (unsigned long long int*)dest , assume.i , newval.i ); } while ( assume.i != oldval.i ); @@ -175,7 +179,11 @@ T atomic_oper_fetch( const Oper& op, volatile T * const dest , typename Kokkos::Impl::enable_if< sizeof(T) != sizeof(int) && sizeof(T) == sizeof(unsigned long long int) , const T >::type val ) { - union { unsigned long long int i ; T t ; } oldval , assume , newval ; + union U { + unsigned long long int i ; + T t ; + KOKKOS_INLINE_FUNCTION U() {} + } oldval , assume , newval ; oldval.t = *dest ; @@ -193,13 +201,17 @@ KOKKOS_INLINE_FUNCTION T atomic_fetch_oper( const Oper& op, volatile T * const dest , typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(int) , const T >::type val ) { - union { int i ; T t ; } oldval , assume , newval ; + union U { + int i ; + T t ; + KOKKOS_INLINE_FUNCTION U() {} + } oldval , assume , newval ; oldval.t = *dest ; do { assume.i = oldval.i ; - newval.t = Oper::apply(assume.t, val) ; + newval.t = op.apply(assume.t, val) ; oldval.i = Kokkos::atomic_compare_exchange( (int*)dest , assume.i , newval.i ); } while ( assume.i != oldval.i ); @@ -211,7 +223,11 @@ KOKKOS_INLINE_FUNCTION T atomic_oper_fetch( const Oper& op, volatile T * const dest , typename Kokkos::Impl::enable_if< sizeof(T) == sizeof(int), const T >::type val ) { - union { int i ; T t ; } oldval , assume , newval ; + union U { + int i ; + T t ; + KOKKOS_INLINE_FUNCTION U() {} + } oldval , assume , newval ; oldval.t = *dest ; diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Load.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Load.hpp new file mode 100644 index 0000000000..2db74b9f1e --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Load.hpp @@ -0,0 +1,266 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2019) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_IMPL_KOKKOS_ATOMIC_LOAD_HPP +#define KOKKOS_IMPL_KOKKOS_ATOMIC_LOAD_HPP + +#include +#if defined(KOKKOS_ATOMIC_HPP) + +#include + +#if defined(KOKKOS_ENABLE_CUDA) +#include +#endif + +namespace Kokkos { +namespace Impl { + +// Olivier's implementation helpfully binds to the same builtins as GNU, so +// we make this code common across multiple options +#if (defined(KOKKOS_ENABLE_GNU_ATOMICS) && !defined(__CUDA_ARCH__)) \ + || (defined(KOKKOS_ENABLE_INTEL_ATOMICS) && !defined(__CUDA_ARCH__)) \ + || defined(KOKKOS_ENABLE_CUDA_ASM_ATOMICS) + +#if defined(__CUDA_ARCH__) && defined(KOKKOS_ENABLE_CUDA_ASM_ATOMICS) + #define KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH __inline__ __device__ +#else + #define KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH inline +#endif + +template +KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH +T _atomic_load( + T* ptr, MemoryOrder, + typename std::enable_if< + ( + sizeof(T) == 1 + || sizeof(T) == 2 + || sizeof(T) == 4 + || sizeof(T) == 8 + ) + && std::is_same< + typename MemoryOrder::memory_order, + typename std::remove_cv::type + >::value, + void const** + >::type = nullptr +) { + return __atomic_load_n(ptr, MemoryOrder::gnu_constant); +} + +template +KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH +T _atomic_load( + T* ptr, MemoryOrder, + typename std::enable_if< + !( + sizeof(T) == 1 + || sizeof(T) == 2 + || sizeof(T) == 4 + || sizeof(T) == 8 + ) + && std::is_default_constructible::value + && std::is_same< + typename MemoryOrder::memory_order, + typename std::remove_cv::type + >::value, + void const** + >::type = nullptr +) { + T rv{}; + __atomic_load(ptr, &rv, MemoryOrder::gnu_constant); + return rv; +} + +#undef KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH + +#elif defined(__CUDA_ARCH__) + +// Not compiling for Volta or later, or Cuda ASM atomics were manually disabled + +template +__device__ __inline__ +T _relaxed_atomic_load_impl( + T* ptr, + typename std::enable_if< + ( + sizeof(T) == 1 + || sizeof(T) == 2 + || sizeof(T) == 4 + || sizeof(T) == 8 + ), + void const** + >::type = nullptr +) { + return *ptr; +} + +template +struct NoOpOper { + __device__ __inline__ + static constexpr T apply(T const&, T const&) noexcept { } +}; + +template +__device__ __inline__ +T _relaxed_atomic_load_impl( + T* ptr, + typename std::enable_if< + !( + sizeof(T) == 1 + || sizeof(T) == 2 + || sizeof(T) == 4 + || sizeof(T) == 8 + ), + void const** + >::type = nullptr +) { + T rv{}; + // TODO remove a copy operation here? + Kokkos::atomic_oper_fetch(NoOpOper{}, &rv, rv); + return rv; +} + +template +__device__ __inline__ +T _atomic_load(T* ptr, memory_order_seq_cst_t) { + Kokkos::memory_fence(); + T rv = Impl::_relaxed_atomic_load_impl(ptr); + Kokkos::memory_fence(); + return rv; +} + +template +__device__ __inline__ +T _atomic_load(T* ptr, memory_order_acquire_t) { + T rv = Impl::_relaxed_atomic_load_impl(ptr); + Kokkos::memory_fence(); + return rv; +} + +template +__device__ __inline__ +T _atomic_load(T* ptr, memory_order_relaxed_t) { + return _relaxed_atomic_load_impl(ptr); +} + +#elif defined(KOKKOS_ENABLE_OPENMP_ATOMICS) + +template +inline +T _atomic_load(T* ptr, MemoryOrder) +{ + // AFAICT, all OpenMP atomics are sequentially consistent, so memory order doesn't matter + T retval{ }; +#pragma omp atomic read + { + retval = *ptr; + } + return retval; +} + +#elif defined(KOKKOS_ENABLE_SERIAL_ATOMICS) + +template +inline +T _atomic_load(T* ptr, MemoryOrder) +{ + return *ptr; +} + +#endif // end of all atomic implementations + + +template +KOKKOS_FORCEINLINE_FUNCTION +T atomic_load(T* ptr, Impl::memory_order_seq_cst_t) { + return _atomic_load(ptr, Impl::memory_order_seq_cst); +} + +template +KOKKOS_FORCEINLINE_FUNCTION +T atomic_load(T* ptr, Impl::memory_order_acquire_t) { + return _atomic_load(ptr, Impl::memory_order_acquire); +} + +template +KOKKOS_FORCEINLINE_FUNCTION +T atomic_load(T* ptr, Impl::memory_order_relaxed_t) { + return _atomic_load(ptr, Impl::memory_order_relaxed); +} + +template +KOKKOS_FORCEINLINE_FUNCTION +T atomic_load(T* ptr, Impl::memory_order_release_t) { + static_assert( + sizeof(T) == 0, // just something that will always be false, but only on instantiation + "atomic_load with memory order release doesn't make any sense!" + ); +} + +template +KOKKOS_FORCEINLINE_FUNCTION +T atomic_load(T* ptr, Impl::memory_order_acq_rel_t) { + static_assert( + sizeof(T) == 0, // just something that will always be false, but only on instantiation + "atomic_load with memory order acq_rel doesn't make any sense!" + ); +} + +template +KOKKOS_FORCEINLINE_FUNCTION +T atomic_load(T* ptr) { + // relaxed by default! + return _atomic_load(ptr, Impl::memory_order_relaxed); +} + +} // end namespace Impl +} // end namespace Kokkos + +#if defined(KOKKOS_ENABLE_CUDA) +#include +#endif + +#endif // defined(KOKKOS_ATOMIC_HPP) +#endif //KOKKOS_IMPL_KOKKOS_ATOMIC_LOAD_HPP diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Memory_Order.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Memory_Order.hpp new file mode 100644 index 0000000000..7b9c08551c --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Memory_Order.hpp @@ -0,0 +1,122 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2019) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_KOKKOS_ATOMIC_MEMORY_ORDER_HPP +#define KOKKOS_KOKKOS_ATOMIC_MEMORY_ORDER_HPP + +#include + +#include + +namespace Kokkos { +namespace Impl { + +/** @file + * Provides strongly-typed analogs of the standard memory order enumerators. + * In addition to (very slightly) reducing the constant propagation burden on + * the compiler, this allows us to give compile-time errors for things that + * don't make sense, like atomic_load with memory order release. + */ + +struct memory_order_seq_cst_t { + using memory_order = memory_order_seq_cst_t; +#if defined(KOKKOS_ENABLE_GNU_ATOMICS) \ + || defined(KOKKOS_ENABLE_INTEL_ATOMICS) \ + || defined(KOKKOS_ENABLE_CUDA_ASM_ATOMICS) + static constexpr auto gnu_constant = __ATOMIC_SEQ_CST; +#endif + static constexpr auto std_constant = std::memory_order_seq_cst; +}; +constexpr memory_order_seq_cst_t memory_order_seq_cst = { }; + +struct memory_order_relaxed_t { + using memory_order = memory_order_relaxed_t; +#if defined(KOKKOS_ENABLE_GNU_ATOMICS) \ + || defined(KOKKOS_ENABLE_INTEL_ATOMICS) \ + || defined(KOKKOS_ENABLE_CUDA_ASM_ATOMICS) + static constexpr auto gnu_constant = __ATOMIC_RELAXED; +#endif + static constexpr auto std_constant = std::memory_order_relaxed; +}; +constexpr memory_order_relaxed_t memory_order_relaxed = { }; + +struct memory_order_acquire_t { + using memory_order = memory_order_acquire_t; +#if defined(KOKKOS_ENABLE_GNU_ATOMICS) \ + || defined(KOKKOS_ENABLE_INTEL_ATOMICS) \ + || defined(KOKKOS_ENABLE_CUDA_ASM_ATOMICS) + static constexpr auto gnu_constant = __ATOMIC_ACQUIRE; +#endif + static constexpr auto std_constant = std::memory_order_acquire; +}; +constexpr memory_order_acquire_t memory_order_acquire = { }; + +struct memory_order_release_t { + using memory_order = memory_order_release_t; +#if defined(KOKKOS_ENABLE_GNU_ATOMICS) \ + || defined(KOKKOS_ENABLE_INTEL_ATOMICS) \ + || defined(KOKKOS_ENABLE_CUDA_ASM_ATOMICS) + static constexpr auto gnu_constant = __ATOMIC_RELEASE; +#endif + static constexpr auto std_constant = std::memory_order_release; +}; +constexpr memory_order_release_t memory_order_release = { }; + +struct memory_order_acq_rel_t { + using memory_order = memory_order_acq_rel_t; +#if defined(KOKKOS_ENABLE_GNU_ATOMICS) \ + || defined(KOKKOS_ENABLE_INTEL_ATOMICS) \ + || defined(KOKKOS_ENABLE_CUDA_ASM_ATOMICS) + static constexpr auto gnu_constant = __ATOMIC_ACQ_REL; +#endif + static constexpr auto std_constant = std::memory_order_acq_rel; +}; +constexpr memory_order_acq_rel_t memory_order_acq_rel = { }; + + +// Intentionally omit consume (for now) + +} // end namespace Impl +} // end namespace Kokkos + +#endif //KOKKOS_KOKKOS_ATOMIC_MEMORY_ORDER_HPP diff --git a/lib/kokkos/core/src/impl/Kokkos_Atomic_Store.hpp b/lib/kokkos/core/src/impl/Kokkos_Atomic_Store.hpp new file mode 100644 index 0000000000..066f90480d --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_Atomic_Store.hpp @@ -0,0 +1,258 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2019) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_IMPL_KOKKOS_ATOMIC_STORE_HPP +#define KOKKOS_IMPL_KOKKOS_ATOMIC_STORE_HPP + +#include +#if defined(KOKKOS_ATOMIC_HPP) + +#include + +#if defined(KOKKOS_ENABLE_CUDA) +#include +#endif + +namespace Kokkos { +namespace Impl { + +// Olivier's implementation helpfully binds to the same builtins as GNU, so +// we make this code common across multiple options +#if (defined(KOKKOS_ENABLE_GNU_ATOMICS) && !defined(__CUDA_ARCH__)) \ + || (defined(KOKKOS_ENABLE_INTEL_ATOMICS) && !defined(__CUDA_ARCH__)) \ + || defined(KOKKOS_ENABLE_CUDA_ASM_ATOMICS) + +#if defined(__CUDA_ARCH__) && defined(KOKKOS_ENABLE_CUDA_ASM_ATOMICS) + #define KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH __inline__ __device__ +#else + #define KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH inline +#endif + +template +KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH +void _atomic_store( + T* ptr, T val, MemoryOrder, + typename std::enable_if< + ( + sizeof(T) == 1 + || sizeof(T) == 2 + || sizeof(T) == 4 + || sizeof(T) == 8 + ) + && std::is_same< + typename MemoryOrder::memory_order, + typename std::remove_cv::type + >::value, + void const** + >::type = nullptr +) { + __atomic_store_n(ptr, val, MemoryOrder::gnu_constant); +} + +template +KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH +void _atomic_store( + T* ptr, T val, MemoryOrder, + typename std::enable_if< + !( + sizeof(T) == 1 + || sizeof(T) == 2 + || sizeof(T) == 4 + || sizeof(T) == 8 + ) + && std::is_default_constructible::value + && std::is_same< + typename MemoryOrder::memory_order, + typename std::remove_cv::type + >::value, + void const** + >::type = nullptr +) { + __atomic_store(ptr, &val, MemoryOrder::gnu_constant); +} + +#undef KOKKOS_INTERNAL_INLINE_DEVICE_IF_CUDA_ARCH + +#elif defined(__CUDA_ARCH__) + +// Not compiling for Volta or later, or Cuda ASM atomics were manually disabled + +template +__device__ __inline__ +void _relaxed_atomic_store_impl( + T* ptr, T val, + typename std::enable_if< + ( + sizeof(T) == 1 + || sizeof(T) == 2 + || sizeof(T) == 4 + || sizeof(T) == 8 + ), + void const** + >::type = nullptr +) { + *ptr = val; +} + +template +struct StoreOper { + __device__ __inline__ + static constexpr T apply(T const&, T const& val) noexcept { return val; } +}; + +template +__device__ __inline__ +void _relaxed_atomic_store_impl( + T* ptr, T val, + typename std::enable_if< + !( + sizeof(T) == 1 + || sizeof(T) == 2 + || sizeof(T) == 4 + || sizeof(T) == 8 + ), + void const** + >::type = nullptr +) { + Kokkos::atomic_oper_fetch(StoreOper{}, &rv, (T&&)val); +} + +template +__device__ __inline__ +void _atomic_store(T* ptr, T val, memory_order_seq_cst_t) { + Kokkos::memory_fence(); + Impl::_relaxed_atomic_store_impl(ptr, val); + Kokkos::memory_fence(); + return rv; +} + +template +__device__ __inline__ +void _atomic_store(T* ptr, T val, memory_order_release_t) { + Kokkos::memory_fence(); + _relaxed_atomic_store_impl(ptr, val); +} + +template +__device__ __inline__ +void _atomic_store(T* ptr, T val, memory_order_relaxed_t) { + _relaxed_atomic_store_impl(ptr, val); +} + +#elif defined(KOKKOS_ENABLE_OPENMP_ATOMICS) + +template +inline +void _atomic_store(T* ptr, T val, MemoryOrder) +{ + // AFAICT, all OpenMP atomics are sequentially consistent, so memory order doesn't matter +#pragma omp atomic write + { + *ptr = val; + } +} + +#elif defined(KOKKOS_ENABLE_SERIAL_ATOMICS) + +template +inline +void _atomic_store(T* ptr, T val, MemoryOrder) +{ + *ptr = val; +} + +#endif // end of all atomic implementations + + +template +KOKKOS_FORCEINLINE_FUNCTION +void atomic_store(T* ptr, T val, Impl::memory_order_seq_cst_t) { + _atomic_store(ptr, val, Impl::memory_order_seq_cst); +} + +template +KOKKOS_FORCEINLINE_FUNCTION +void atomic_store(T* ptr, T val, Impl::memory_order_release_t) { + _atomic_store(ptr, val, Impl::memory_order_release); +} + +template +KOKKOS_FORCEINLINE_FUNCTION +void atomic_store(T* ptr, T val, Impl::memory_order_relaxed_t) { + _atomic_store(ptr, val, Impl::memory_order_relaxed); +} + +template +KOKKOS_FORCEINLINE_FUNCTION +void atomic_store(T* ptr, T val, Impl::memory_order_acquire_t) { + static_assert( + sizeof(T) == 0, // just something that will always be false, but only on instantiation + "atomic_store with memory order acquire doesn't make any sense!" + ); +} + +template +KOKKOS_FORCEINLINE_FUNCTION +void atomic_store(T* ptr, T val, Impl::memory_order_acq_rel_t) { + static_assert( + sizeof(T) == 0, // just something that will always be false, but only on instantiation + "atomic_store with memory order acq_rel doesn't make any sense!" + ); +} + +template +KOKKOS_FORCEINLINE_FUNCTION +void atomic_store(T* ptr, T val) { + // relaxed by default! + _atomic_store(ptr, Impl::memory_order_relaxed); +} + +} // end namespace Impl +} // end namespace Kokkos + +#if defined(KOKKOS_ENABLE_CUDA) +#include +#endif + +#endif // defined(KOKKOS_ATOMIC_HPP) +#endif //KOKKOS_IMPL_KOKKOS_ATOMIC_STORE_HPP diff --git a/lib/kokkos/core/src/impl/Kokkos_ChaseLev.hpp b/lib/kokkos/core/src/impl/Kokkos_ChaseLev.hpp new file mode 100644 index 0000000000..f86e68cb1d --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_ChaseLev.hpp @@ -0,0 +1,314 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +// Experimental unified task-data parallel manycore LDRD + +#ifndef KOKKOS_IMPL_LOCKFREEDEQUE_HPP +#define KOKKOS_IMPL_LOCKFREEDEQUE_HPP + +#include +#ifdef KOKKOS_ENABLE_TASKDAG // Note: implies CUDA_VERSION >= 8000 if using CUDA + +#include + +#include +#include +#include // KOKKOS_EXPECTS +#include // KOKKOS_EXPECTS + +#include // atomic_compare_exchange, atomic_fence +#include "Kokkos_LIFO.hpp" + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +template +struct fixed_size_circular_buffer { +public: + + using node_type = NodeType; + using size_type = SizeType; + +private: + + node_type* m_buffer[CircularBufferSize] = { nullptr }; + +public: + + fixed_size_circular_buffer() = default; + fixed_size_circular_buffer(fixed_size_circular_buffer const&) = delete; + fixed_size_circular_buffer(fixed_size_circular_buffer&&) = default; + fixed_size_circular_buffer& operator=(fixed_size_circular_buffer const&) = delete; + fixed_size_circular_buffer& operator=(fixed_size_circular_buffer&&) = default; + ~fixed_size_circular_buffer() = default; + + KOKKOS_FORCEINLINE_FUNCTION + static constexpr size_type size() noexcept { + return size_type(CircularBufferSize); + } + + KOKKOS_FORCEINLINE_FUNCTION + node_type* operator[](size_type idx) const noexcept { + return m_buffer[idx % size()]; + } + + KOKKOS_FORCEINLINE_FUNCTION + node_type*& operator[](size_type idx) noexcept { + return m_buffer[idx % size()]; + } +}; + +template +struct non_owning_variable_size_circular_buffer { +public: + + using node_type = NodeType; + using size_type = SizeType; + +private: + + ObservingRawPtr m_buffer = nullptr; + size_type m_size = 0; + +public: + + KOKKOS_INLINE_FUNCTION + non_owning_variable_size_circular_buffer( + ObservingRawPtr buffer, + size_type arg_size + ) noexcept + : m_buffer(buffer), + m_size(arg_size) + { } + + non_owning_variable_size_circular_buffer() = default; + non_owning_variable_size_circular_buffer(non_owning_variable_size_circular_buffer const&) = delete; + non_owning_variable_size_circular_buffer(non_owning_variable_size_circular_buffer&&) = default; + non_owning_variable_size_circular_buffer& operator=(non_owning_variable_size_circular_buffer const&) = delete; + non_owning_variable_size_circular_buffer& operator=(non_owning_variable_size_circular_buffer&&) = default; + ~non_owning_variable_size_circular_buffer() = default; + + KOKKOS_FORCEINLINE_FUNCTION + constexpr size_type size() const noexcept { + return m_size; + } + + KOKKOS_FORCEINLINE_FUNCTION + node_type* operator[](size_type idx) const noexcept { + return m_buffer[idx % size()]; + } + + KOKKOS_FORCEINLINE_FUNCTION + node_type*& operator[](size_type idx) noexcept { + return m_buffer[idx % size()]; + } +}; + +/** Based on "Correct and Efficient Work-Stealing for Weak Memory Models," + * PPoPP '13, https://www.di.ens.fr/~zappa/readings/ppopp13.pdf + * + */ +template < + class T, + class CircularBufferT, + class SizeType = int32_t +> +struct ChaseLevDeque { +public: + + using size_type = SizeType; + using value_type = T; + // Still using intrusive linked list for waiting queue + using node_type = SimpleSinglyLinkedListNode<>; + +private: + + // TODO @tasking @new_feature DSH variable size circular buffer? + + CircularBufferT m_array; + size_type m_top = 0; + size_type m_bottom = 0; + + +public: + + template < + class _ignore=void, + class=typename std::enable_if< + std::is_default_constructible::value + >::type + > + ChaseLevDeque() : m_array() { } + + explicit + ChaseLevDeque(CircularBufferT buffer) + : m_array(std::move(buffer)) + { } + + KOKKOS_INLINE_FUNCTION + bool empty() const { + // TODO @tasking @memory_order DSH memory order + return m_top > m_bottom - 1; + } + + KOKKOS_INLINE_FUNCTION + OptionalRef + pop() { + auto b = m_bottom - 1; // atomic load relaxed + auto& a = m_array; // atomic load relaxed + m_bottom = b; // atomic store relaxed + Kokkos::memory_fence(); // memory order seq_cst + auto t = m_top; // atomic load relaxed + OptionalRef return_value; + if(t <= b) { + /* non-empty queue */ + return_value = *static_cast(a[b]); // relaxed load + if(t == b) { + /* single last element in the queue. */ + if(not Impl::atomic_compare_exchange_strong(&m_top, t, t+1, memory_order_seq_cst, memory_order_relaxed)) { + /* failed race, someone else stole it */ + return_value = nullptr; + } + m_bottom = b + 1; // memory order relaxed + } + } else { + /* empty queue */ + m_bottom = b + 1; // memory order relaxed + } + return return_value; + } + + KOKKOS_INLINE_FUNCTION + bool push(node_type&& node) + { + // Just forward to the lvalue version + return push(node); + } + + KOKKOS_INLINE_FUNCTION + bool push(node_type& node) + { + auto b = m_bottom; // memory order relaxed + auto t = Impl::atomic_load(&m_top, memory_order_acquire); + auto& a = m_array; + if(b - t > a.size() - 1) { + /* queue is full, resize */ + //m_array = a->grow(); + //a = m_array; + return false; + } + a[b] = &node; // relaxed + Impl::atomic_store(&m_bottom, b + 1, memory_order_release); + return true; + } + + KOKKOS_INLINE_FUNCTION + OptionalRef + steal() { + auto t = m_top; // TODO @tasking @memory_order DSH: atomic load acquire + Kokkos::memory_fence(); // seq_cst fence, so why does the above need to be acquire? + auto b = Impl::atomic_load(&m_bottom, memory_order_acquire); + OptionalRef return_value; + if(t < b) { + /* Non-empty queue */ + auto& a = m_array; // TODO @tasking @memory_order DSH: technically consume ordered, but acquire should be fine + Kokkos::load_fence(); // TODO @tasking @memory_order DSH memory order instead of fence + return_value = *static_cast(a[t]); // relaxed + if(not Impl::atomic_compare_exchange_strong(&m_top, t, t+1, memory_order_seq_cst, memory_order_relaxed)) { + return_value = nullptr; + } + } + return return_value; + } + +}; + +/* + // The atomicity of this load was more important in the paper's version + // because that version had a circular buffer that could grow. We're + // essentially using the memory order in this version as a fence, which + // may be unnecessary + auto buffer_ptr = (node_type***)&m_array.buffer; + auto a = Impl::atomic_load(buffer_ptr, memory_order_acquire); // technically consume ordered, but acquire should be fine + return_value = *static_cast(a[t % m_array->size]); // relaxed; we'd have to replace the m_array->size if we ever allow growth +*/ + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +template +struct TaskQueueTraitsChaseLev { + + template + using ready_queue_type = ChaseLevDeque< + Task, + fixed_size_circular_buffer, CircularBufferSize, int32_t>, + int32_t + >; + + template + using waiting_queue_type = SingleConsumeOperationLIFO; + + template + using intrusive_task_base_type = + typename ready_queue_type::node_type; + + static constexpr auto ready_queue_insertion_may_fail = true; + +}; + +} // end namespace Impl +} // end namespace Kokkos + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#endif /* defined KOKKOS_ENABLE_TASKDAG */ +#endif /* #ifndef KOKKOS_IMPL_LOCKFREEDEQUE_HPP */ + diff --git a/lib/kokkos/core/src/impl/Kokkos_Core.cpp b/lib/kokkos/core/src/impl/Kokkos_Core.cpp index 82fdee4399..0d472e98bb 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Core.cpp +++ b/lib/kokkos/core/src/impl/Kokkos_Core.cpp @@ -85,7 +85,8 @@ setenv("MEMKIND_HBW_NODES", "1", 0); } // Protect declarations, to prevent "unused variable" warnings. -#if defined( KOKKOS_ENABLE_OPENMP ) || defined( KOKKOS_ENABLE_THREADS ) || defined( KOKKOS_ENABLE_OPENMPTARGET ) +#if defined( KOKKOS_ENABLE_OPENMP ) || defined( KOKKOS_ENABLE_THREADS ) ||\ + defined( KOKKOS_ENABLE_OPENMPTARGET ) || defined ( KOKKOS_ENABLE_HPX ) const int num_threads = args.num_threads; #endif #if defined( KOKKOS_ENABLE_THREADS ) || defined( KOKKOS_ENABLE_OPENMPTARGET ) @@ -160,6 +161,21 @@ setenv("MEMKIND_HBW_NODES", "1", 0); } #endif +#if defined( KOKKOS_ENABLE_HPX ) + if( std::is_same< Kokkos::Experimental::HPX , Kokkos::DefaultExecutionSpace >::value || + std::is_same< Kokkos::Experimental::HPX , Kokkos::HostSpace::execution_space >::value ) { + if(num_threads>0) { + Kokkos::Experimental::HPX::impl_initialize(num_threads); + } else { + Kokkos::Experimental::HPX::impl_initialize(); + } + //std::cout << "Kokkos::initialize() fyi: HPX enabled and initialized" << std::endl ; + } + else { + //std::cout << "Kokkos::initialize() fyi: HPX enabled but not initialized" << std::endl ; + } +#endif + #if defined( KOKKOS_ENABLE_SERIAL ) // Prevent "unused variable" warning for 'args' input struct. If // Serial::initialize() ever needs to take arguments from the input @@ -268,6 +284,8 @@ void finalize_internal( const bool all_spaces = false ) Kokkos::Cuda::impl_finalize(); #endif } +#else + (void)all_spaces; #endif #if defined( KOKKOS_ENABLE_ROCM ) @@ -298,6 +316,15 @@ void finalize_internal( const bool all_spaces = false ) } #endif +#if defined( KOKKOS_ENABLE_HPX ) + if( std::is_same< Kokkos::Experimental::HPX , Kokkos::DefaultExecutionSpace >::value || + std::is_same< Kokkos::Experimental::HPX , Kokkos::HostSpace::execution_space >::value || + all_spaces ) { + if(Kokkos::Experimental::HPX::impl_is_initialized()) + Kokkos::Experimental::HPX::impl_finalize(); + } +#endif + #if defined( KOKKOS_ENABLE_THREADS ) if( std::is_same< Kokkos::Threads , Kokkos::DefaultExecutionSpace >::value || std::is_same< Kokkos::Threads , Kokkos::HostSpace::execution_space >::value || @@ -331,34 +358,38 @@ void fence_internal() #if defined( KOKKOS_ENABLE_CUDA ) if( std::is_same< Kokkos::Cuda , Kokkos::DefaultExecutionSpace >::value ) { - Kokkos::Cuda::fence(); + Kokkos::Cuda::impl_static_fence(); } #endif #if defined( KOKKOS_ENABLE_ROCM ) if( std::is_same< Kokkos::Experimental::ROCm , Kokkos::DefaultExecutionSpace >::value ) { - Kokkos::Experimental::ROCm::fence(); + Kokkos::Experimental::ROCm().fence(); } #endif #if defined( KOKKOS_ENABLE_OPENMP ) if( std::is_same< Kokkos::OpenMP , Kokkos::DefaultExecutionSpace >::value || std::is_same< Kokkos::OpenMP , Kokkos::HostSpace::execution_space >::value ) { - Kokkos::OpenMP::fence(); + Kokkos::OpenMP::impl_static_fence(); } #endif +#if defined( KOKKOS_ENABLE_HPX ) + Kokkos::Experimental::HPX::impl_static_fence(); +#endif + #if defined( KOKKOS_ENABLE_THREADS ) if( std::is_same< Kokkos::Threads , Kokkos::DefaultExecutionSpace >::value || std::is_same< Kokkos::Threads , Kokkos::HostSpace::execution_space >::value ) { - Kokkos::Threads::fence(); + Kokkos::Threads::impl_static_fence(); } #endif #if defined( KOKKOS_ENABLE_SERIAL ) if( std::is_same< Kokkos::Serial , Kokkos::DefaultExecutionSpace >::value || std::is_same< Kokkos::Serial , Kokkos::HostSpace::execution_space >::value ) { - Kokkos::Serial::fence(); + Kokkos::Serial::impl_static_fence(); } #endif @@ -708,6 +739,12 @@ void print_configuration( std::ostream & out , const bool detail ) msg << "yes" << std::endl; #else msg << "no" << std::endl; +#endif + msg << " KOKKOS_ENABLE_HPX: "; +#ifdef KOKKOS_ENABLE_HPX + msg << "yes" << std::endl; +#else + msg << "no" << std::endl; #endif msg << " KOKKOS_ENABLE_THREADS: "; #ifdef KOKKOS_ENABLE_THREADS @@ -957,6 +994,9 @@ void print_configuration( std::ostream & out , const bool detail ) #ifdef KOKKOS_ENABLE_OPENMP OpenMP::print_configuration(msg, detail); #endif +#ifdef KOKKOS_ENABLE_HPX + Experimental::HPX::print_configuration(msg, detail); +#endif #if defined( KOKKOS_ENABLE_THREADS ) Threads::print_configuration(msg, detail); #endif diff --git a/lib/kokkos/core/src/impl/Kokkos_EBO.hpp b/lib/kokkos/core/src/impl/Kokkos_EBO.hpp new file mode 100644 index 0000000000..69bb74e2c5 --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_EBO.hpp @@ -0,0 +1,343 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_EBO_HPP +#define KOKKOS_EBO_HPP + +//---------------------------------------------------------------------------- + +#include + +#include +//---------------------------------------------------------------------------- + + +#include +#include + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +template +struct NotOnDeviceCtorDisambiguator { }; + +template +struct NoCtorsNotOnDevice : std::false_type { }; + +template +struct DefaultCtorNotOnDevice : std::false_type { }; + +template <> +struct DefaultCtorNotOnDevice<> : std::true_type { }; + +template class CtorNotOnDevice = NoCtorsNotOnDevice> +struct EBOBaseImpl; + +template class CtorNotOnDevice> +struct EBOBaseImpl { + + /* + * Workaround for constexpr in C++11: we need to still call T(args...), but we + * can't do so in the body of a constexpr function (in C++11), and there's no + * data member to construct into. But we can construct into an argument + * of a delegating constructor... + */ + // TODO @minor DSH the destructor gets called too early with this workaround + struct _constexpr_14_workaround_tag { }; + struct _constexpr_14_workaround_no_device_tag { }; + KOKKOS_FORCEINLINE_FUNCTION + constexpr EBOBaseImpl(_constexpr_14_workaround_tag, T&&) noexcept { } + inline constexpr EBOBaseImpl(_constexpr_14_workaround_no_device_tag, T&&) noexcept { } + + template < + class... Args, + class _ignored = void, + typename std::enable_if< + std::is_void<_ignored>::value + && std::is_constructible::value + && !CtorNotOnDevice::value, + int + >::type = 0 + > + KOKKOS_FORCEINLINE_FUNCTION + constexpr explicit + EBOBaseImpl( + Args&&... args + ) noexcept(noexcept(T(std::forward(args)...))) + // still call the constructor + : EBOBaseImpl(_constexpr_14_workaround_tag{}, T(std::forward(args)...)) + { } + + template < + class... Args, + class _ignored=void, + typename std::enable_if< + std::is_void<_ignored>::value + && std::is_constructible::value + && CtorNotOnDevice::value, + long + >::type = 0 + > + inline constexpr explicit + EBOBaseImpl( + Args&&... args + ) noexcept(noexcept(T(std::forward(args)...))) + // still call the constructor + : EBOBaseImpl(_constexpr_14_workaround_no_device_tag{}, T(std::forward(args)...)) + { } + + KOKKOS_FORCEINLINE_FUNCTION + constexpr EBOBaseImpl(EBOBaseImpl const&) = default; + + KOKKOS_FORCEINLINE_FUNCTION + constexpr EBOBaseImpl(EBOBaseImpl&&) = default; + + KOKKOS_FORCEINLINE_FUNCTION + KOKKOS_CONSTEXPR_14 + EBOBaseImpl& operator=(EBOBaseImpl const&) = default; + + KOKKOS_FORCEINLINE_FUNCTION + KOKKOS_CONSTEXPR_14 + EBOBaseImpl& operator=(EBOBaseImpl&&) = default; + + KOKKOS_FORCEINLINE_FUNCTION + ~EBOBaseImpl() = default; + + KOKKOS_INLINE_FUNCTION + KOKKOS_CONSTEXPR_14 + T& _ebo_data_member() & { + return *reinterpret_cast(this); + } + + KOKKOS_INLINE_FUNCTION + constexpr + T const& _ebo_data_member() const & { + return *reinterpret_cast(this); + } + + KOKKOS_INLINE_FUNCTION + T volatile& _ebo_data_member() volatile & { + return *reinterpret_cast(this); + } + + KOKKOS_INLINE_FUNCTION + T const volatile& _ebo_data_member() const volatile & { + return *reinterpret_cast(this); + } + + KOKKOS_INLINE_FUNCTION + KOKKOS_CONSTEXPR_14 + T&& _ebo_data_member() && { + return std::move(*reinterpret_cast(this)); + } + +}; + +template class CTorsNotOnDevice> +struct EBOBaseImpl { + + T m_ebo_object; + + template < + class... Args, + class _ignored=void, + typename std::enable_if< + std::is_void<_ignored>::value + && !CTorsNotOnDevice::value + && std::is_constructible::value, + int + >::type = 0 + > + KOKKOS_FORCEINLINE_FUNCTION + constexpr explicit + EBOBaseImpl( + Args&&... args + ) noexcept(noexcept(T(std::forward(args)...))) + : m_ebo_object(std::forward(args)...) + { } + + template < + class... Args, + class _ignored=void, + typename std::enable_if< + std::is_void<_ignored>::value + && CTorsNotOnDevice::value + && std::is_constructible::value, + long + >::type = 0 + > + inline + constexpr explicit + EBOBaseImpl( + Args&&... args + ) noexcept(noexcept(T(std::forward(args)...))) + : m_ebo_object(std::forward(args)...) + { } + + + // TODO @tasking @minor DSH noexcept in the right places? + + KOKKOS_FORCEINLINE_FUNCTION + constexpr + EBOBaseImpl(EBOBaseImpl const&) = default; + + KOKKOS_FORCEINLINE_FUNCTION + constexpr + EBOBaseImpl(EBOBaseImpl&&) noexcept = default; + + KOKKOS_FORCEINLINE_FUNCTION + KOKKOS_CONSTEXPR_14 + EBOBaseImpl& operator=(EBOBaseImpl const&) = default; + + KOKKOS_FORCEINLINE_FUNCTION + KOKKOS_CONSTEXPR_14 + EBOBaseImpl& operator=(EBOBaseImpl&&) = default; + + KOKKOS_FORCEINLINE_FUNCTION + ~EBOBaseImpl() = default; + + KOKKOS_INLINE_FUNCTION + T& _ebo_data_member() & { + return m_ebo_object; + } + + KOKKOS_INLINE_FUNCTION + T const& _ebo_data_member() const & { + return m_ebo_object; + } + + KOKKOS_INLINE_FUNCTION + T volatile& _ebo_data_member() volatile & { + return m_ebo_object; + } + + KOKKOS_INLINE_FUNCTION + T const volatile& _ebo_data_member() const volatile & { + return m_ebo_object; + } + + KOKKOS_INLINE_FUNCTION + T&& _ebo_data_member() && { + return m_ebo_object; + } + +}; + +/** + * + * @tparam T + */ +template class CtorsNotOnDevice=NoCtorsNotOnDevice> +struct StandardLayoutNoUniqueAddressMemberEmulation + : EBOBaseImpl::value, CtorsNotOnDevice> +{ +private: + + using ebo_base_t = EBOBaseImpl::value, CtorsNotOnDevice>; + +public: + + using ebo_base_t::ebo_base_t; + + KOKKOS_FORCEINLINE_FUNCTION + KOKKOS_CONSTEXPR_14 + T& no_unique_address_data_member() & { + return this->ebo_base_t::_ebo_data_member(); + } + + KOKKOS_FORCEINLINE_FUNCTION + constexpr + T const& no_unique_address_data_member() const & { + return this->ebo_base_t::_ebo_data_member(); + } + + KOKKOS_FORCEINLINE_FUNCTION + T volatile& no_unique_address_data_member() volatile & { + return this->ebo_base_t::_ebo_data_member(); + } + + KOKKOS_FORCEINLINE_FUNCTION + T const volatile& no_unique_address_data_member() const volatile & { + return this->ebo_base_t::_ebo_data_member(); + } + + KOKKOS_FORCEINLINE_FUNCTION + KOKKOS_CONSTEXPR_14 + T&& no_unique_address_data_member() && { + return this->ebo_base_t::_ebo_data_member(); + } +}; + +/** + * + * @tparam T + */ +template class CtorsNotOnDevice=NoCtorsNotOnDevice> +class NoUniqueAddressMemberEmulation + : private StandardLayoutNoUniqueAddressMemberEmulation +{ +private: + + using base_t = StandardLayoutNoUniqueAddressMemberEmulation; + +public: + + using base_t::base_t; + using base_t::no_unique_address_data_member; + +}; + + +} // end namespace Impl +} // end namespace Kokkos + + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + + +#endif /* #ifndef KOKKOS_EBO_HPP */ + diff --git a/lib/kokkos/core/src/impl/Kokkos_Error.hpp b/lib/kokkos/core/src/impl/Kokkos_Error.hpp index e7d5f9344c..3d634fe5d1 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Error.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Error.hpp @@ -51,6 +51,10 @@ #include #endif +#ifndef KOKKOS_ABORT_MESSAGE_BUFFER_SIZE +# define KOKKOS_ABORT_MESSAGE_BUFFER_SIZE 2048 +#endif // ifndef KOKKOS_ABORT_MESSAGE_BUFFER_SIZE + namespace Kokkos { namespace Impl { @@ -83,6 +87,50 @@ void abort( const char * const message ) { } + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + + +#if !defined(NDEBUG) || defined(KOKKOS_ENFORCE_CONTRACTS) || defined(KOKKOS_DEBUG) +# define KOKKOS_EXPECTS(...) \ + { \ + if(!bool(__VA_ARGS__)) { \ + ::Kokkos::abort( \ + "Kokkos contract violation:\n " \ + " Expected precondition `" #__VA_ARGS__ "` evaluated false." \ + ); \ + } \ + } +# define KOKKOS_ENSURES(...) \ + { \ + if(!bool(__VA_ARGS__)) { \ + ::Kokkos::abort( \ + "Kokkos contract violation:\n " \ + " Ensured postcondition `" #__VA_ARGS__ "` evaluated false." \ + ); \ + } \ + } +// some projects already define this for themselves, so don't mess them up +# ifndef KOKKOS_ASSERT +# define KOKKOS_ASSERT(...) \ + { \ + if(!bool(__VA_ARGS__)) { \ + ::Kokkos::abort( \ + "Kokkos contract violation:\n " \ + " Asserted condition `" #__VA_ARGS__ "` evaluated false." \ + ); \ + } \ + } +# endif // ifndef KOKKOS_ASSERT +#else // not debug mode +# define KOKKOS_EXPECTS(...) +# define KOKKOS_ENSURES(...) +# ifndef KOKKOS_ASSERT +# define KOKKOS_ASSERT(...) +# endif // ifndef KOKKOS_ASSERT +#endif // end debug mode ifdefs + //---------------------------------------------------------------------------- //---------------------------------------------------------------------------- diff --git a/lib/kokkos/core/src/impl/Kokkos_FixedBufferMemoryPool.hpp b/lib/kokkos/core/src/impl/Kokkos_FixedBufferMemoryPool.hpp new file mode 100644 index 0000000000..3053d8d9d0 --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_FixedBufferMemoryPool.hpp @@ -0,0 +1,307 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2019) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_IMPL_KOKKOS_FIXEDBUFFERMEMORYPOOL_HPP +#define KOKKOS_IMPL_KOKKOS_FIXEDBUFFERMEMORYPOOL_HPP + +#include +#include + +#include +#include + +namespace Kokkos { +namespace Impl { + +template < + class DeviceType, + size_t Size, + size_t Align=1, + class SizeType = typename DeviceType::execution_space::size_type +> +class FixedBlockSizeMemoryPool + : private MemorySpaceInstanceStorage +{ +public: + + using memory_space = typename DeviceType::memory_space; + using size_type = SizeType; + +private: + + using memory_space_storage_base = MemorySpaceInstanceStorage; + using tracker_type = Kokkos::Impl::SharedAllocationTracker; + using record_type = Kokkos::Impl::SharedAllocationRecord; + + struct alignas(Align) Block { union { char ignore; char data[Size]; }; }; + + static constexpr auto actual_size = sizeof(Block); + + // TODO shared allocation tracker + // TODO @optimization put the index values on different cache lines (CPU) or pages (GPU)? + + tracker_type m_tracker = { }; + size_type m_num_blocks = 0; + size_type m_first_free_idx = 0; + size_type m_last_free_idx = 0; + Kokkos::OwningRawPtr m_first_block = nullptr; + Kokkos::OwningRawPtr m_free_indices = nullptr; + + enum : size_type { IndexInUse = ~size_type(0) }; + +public: + + FixedBlockSizeMemoryPool( + memory_space const& mem_space, + size_type num_blocks + ) : memory_space_storage_base(mem_space), + m_tracker(), + m_num_blocks(num_blocks), + m_first_free_idx(0), + m_last_free_idx(num_blocks) + { + // TODO alignment? + auto block_record = record_type::allocate( + mem_space, "FixedBlockSizeMemPool_blocks", num_blocks * sizeof(Block) + ); + KOKKOS_ASSERT(intptr_t(block_record->data()) % Align == 0); + m_tracker.assign_allocated_record_to_uninitialized(block_record); + m_first_block = (Block*)block_record->data(); + + auto idx_record = record_type::allocate( + mem_space, "FixedBlockSizeMemPool_blocks", num_blocks * sizeof(size_type) + ); + KOKKOS_ASSERT(intptr_t(idx_record->data()) % alignof(size_type) == 0); + m_tracker.assign_allocated_record_to_uninitialized(idx_record); + m_free_indices = (size_type*)idx_record->data(); + + for(size_type i = 0; i < num_blocks; ++i) { + m_free_indices[i] = i; + } + + Kokkos::memory_fence(); + } + + // For compatibility with MemoryPool<> + FixedBlockSizeMemoryPool( + memory_space const& mem_space, + size_t mempool_capacity, + unsigned, unsigned, unsigned + ) : FixedBlockSizeMemoryPool(mem_space, mempool_capacity / actual_size) + { /* forwarding ctor, must be empty */ } + + KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool() = default; + KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool(FixedBlockSizeMemoryPool&&) = default; + KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool(FixedBlockSizeMemoryPool const&) = default; + KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool& operator=(FixedBlockSizeMemoryPool&&) = default; + KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool& operator=(FixedBlockSizeMemoryPool const&) = default; + + + KOKKOS_INLINE_FUNCTION + void* allocate(size_type alloc_size) const noexcept + { + KOKKOS_EXPECTS(alloc_size <= Size); + auto free_idx_counter = Kokkos::atomic_fetch_add((volatile size_type*)&m_first_free_idx, size_type(1)); + auto free_idx_idx = free_idx_counter % m_num_blocks; + + // We don't have exclusive access to m_free_indices[free_idx_idx] because + // the allocate counter might have lapped us since we incremented it + auto current_free_idx = m_free_indices[free_idx_idx]; + size_type free_idx = IndexInUse; + free_idx = + Kokkos::atomic_compare_exchange(&m_free_indices[free_idx_idx], current_free_idx, free_idx); + Kokkos::memory_fence(); + + // TODO figure out how to decrement here? + + if(free_idx == IndexInUse) { + return nullptr; + } + else { + return (void*)&m_first_block[free_idx]; + } + } + + KOKKOS_INLINE_FUNCTION + void deallocate(void* ptr, size_type alloc_size) const noexcept + { + // figure out which block we are + auto offset = intptr_t(ptr) - intptr_t(m_first_block); + + KOKKOS_EXPECTS(offset % actual_size == 0 && offset/actual_size < m_num_blocks); + + Kokkos::memory_fence(); + auto last_idx_idx = Kokkos::atomic_fetch_add((volatile size_type*)&m_last_free_idx, size_type(1)); + last_idx_idx %= m_num_blocks; + m_free_indices[last_idx_idx] = offset / actual_size; + } + +}; + +#if 0 +template < + class DeviceType, + size_t Size, + size_t Align=1, + class SizeType = typename DeviceType::execution_space::size_type +> +class FixedBlockSizeChaseLevMemoryPool + : private MemorySpaceInstanceStorage +{ +public: + + using memory_space = typename DeviceType::memory_space; + using size_type = SizeType; + +private: + + using memory_space_storage_base = MemorySpaceInstanceStorage; + using tracker_type = Kokkos::Impl::SharedAllocationTracker; + using record_type = Kokkos::Impl::SharedAllocationRecord; + + struct alignas(Align) Block { union { char ignore; char data[Size]; }; }; + + static constexpr auto actual_size = sizeof(Block); + + tracker_type m_tracker = { }; + size_type m_num_blocks = 0; + size_type m_first_free_idx = 0; + size_type m_last_free_idx = 0; + + + enum : size_type { IndexInUse = ~size_type(0) }; + +public: + + FixedBlockSizeMemoryPool( + memory_space const& mem_space, + size_type num_blocks + ) : memory_space_storage_base(mem_space), + m_tracker(), + m_num_blocks(num_blocks), + m_first_free_idx(0), + m_last_free_idx(num_blocks) + { + // TODO alignment? + auto block_record = record_type::allocate( + mem_space, "FixedBlockSizeMemPool_blocks", num_blocks * sizeof(Block) + ); + KOKKOS_ASSERT(intptr_t(block_record->data()) % Align == 0); + m_tracker.assign_allocated_record_to_uninitialized(block_record); + m_first_block = (Block*)block_record->data(); + + auto idx_record = record_type::allocate( + mem_space, "FixedBlockSizeMemPool_blocks", num_blocks * sizeof(size_type) + ); + KOKKOS_ASSERT(intptr_t(idx_record->data()) % alignof(size_type) == 0); + m_tracker.assign_allocated_record_to_uninitialized(idx_record); + m_free_indices = (size_type*)idx_record->data(); + + for(size_type i = 0; i < num_blocks; ++i) { + m_free_indices[i] = i; + } + + Kokkos::memory_fence(); + } + + // For compatibility with MemoryPool<> + FixedBlockSizeMemoryPool( + memory_space const& mem_space, + size_t mempool_capacity, + unsigned, unsigned, unsigned + ) : FixedBlockSizeMemoryPool(mem_space, mempool_capacity / actual_size) + { /* forwarding ctor, must be empty */ } + + KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool() = default; + KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool(FixedBlockSizeMemoryPool&&) = default; + KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool(FixedBlockSizeMemoryPool const&) = default; + KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool& operator=(FixedBlockSizeMemoryPool&&) = default; + KOKKOS_INLINE_FUNCTION FixedBlockSizeMemoryPool& operator=(FixedBlockSizeMemoryPool const&) = default; + + + KOKKOS_INLINE_FUNCTION + void* allocate(size_type alloc_size) const noexcept + { + KOKKOS_EXPECTS(alloc_size <= Size); + auto free_idx_counter = Kokkos::atomic_fetch_add((volatile size_type*)&m_first_free_idx, size_type(1)); + auto free_idx_idx = free_idx_counter % m_num_blocks; + + // We don't have exclusive access to m_free_indices[free_idx_idx] because + // the allocate counter might have lapped us since we incremented it + auto current_free_idx = m_free_indices[free_idx_idx]; + size_type free_idx = IndexInUse; + free_idx = + Kokkos::atomic_compare_exchange(&m_free_indices[free_idx_idx], current_free_idx, free_idx); + Kokkos::memory_fence(); + + // TODO figure out how to decrement here? + + if(free_idx == IndexInUse) { + return nullptr; + } + else { + return (void*)&m_first_block[free_idx]; + } + } + + KOKKOS_INLINE_FUNCTION + void deallocate(void* ptr, size_type alloc_size) const noexcept + { + // figure out which block we are + auto offset = intptr_t(ptr) - intptr_t(m_first_block); + + KOKKOS_EXPECTS(offset % actual_size == 0 && offset/actual_size < m_num_blocks); + + Kokkos::memory_fence(); + auto last_idx_idx = Kokkos::atomic_fetch_add((volatile size_type*)&m_last_free_idx, size_type(1)); + last_idx_idx %= m_num_blocks; + m_free_indices[last_idx_idx] = offset / actual_size; + } + +}; +#endif + +} // end namespace Impl +} // end namespace Kokkos + +#endif //KOKKOS_IMPL_KOKKOS_FIXEDBUFFERMEMORYPOOL_HPP diff --git a/lib/kokkos/core/src/impl/Kokkos_FunctorAdapter.hpp b/lib/kokkos/core/src/impl/Kokkos_FunctorAdapter.hpp index 7d4ffb85c1..ea3480b48b 100644 --- a/lib/kokkos/core/src/impl/Kokkos_FunctorAdapter.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_FunctorAdapter.hpp @@ -1432,7 +1432,10 @@ namespace Impl { template struct JoinLambdaAdapter::enable_if( & JoinOp::join ) )> { typedef ValueType value_type; - typedef StaticAssertSame assert_value_types_match; + static_assert( + std::is_same::value, + "JoinLambdaAdapter static_assert Fail: ValueType != JoinOp::value_type"); + const JoinOp& lambda; KOKKOS_INLINE_FUNCTION JoinLambdaAdapter(const JoinOp& lambda_):lambda(lambda_) {} diff --git a/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp b/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp index d8cb7593bf..848746d265 100644 --- a/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp +++ b/lib/kokkos/core/src/impl/Kokkos_HostSpace.cpp @@ -420,15 +420,19 @@ SharedAllocationRecord< Kokkos::HostSpace , void >::get_record( void * alloc_ptr } // Iterate records to print orphaned memory ... +#ifdef KOKKOS_DEBUG void SharedAllocationRecord< Kokkos::HostSpace , void >:: print_records( std::ostream & s , const Kokkos::HostSpace & , bool detail ) { -#ifdef KOKKOS_DEBUG SharedAllocationRecord< void , void >::print_host_accessible_records( s , "HostSpace" , & s_root_record , detail ); -#else - throw_runtime_exception("SharedAllocationRecord::print_records only works with KOKKOS_DEBUG enabled"); -#endif } +#else +void SharedAllocationRecord< Kokkos::HostSpace , void >:: +print_records( std::ostream & , const Kokkos::HostSpace & , bool ) +{ + throw_runtime_exception("SharedAllocationRecord::print_records only works with KOKKOS_DEBUG enabled"); +} +#endif } // namespace Impl } // namespace Kokkos diff --git a/lib/kokkos/core/src/impl/Kokkos_HostSpace_deepcopy.cpp b/lib/kokkos/core/src/impl/Kokkos_HostSpace_deepcopy.cpp new file mode 100644 index 0000000000..21b95f6985 --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_HostSpace_deepcopy.cpp @@ -0,0 +1,134 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include "Kokkos_Core.hpp" +#include "Kokkos_HostSpace_deepcopy.hpp" + +namespace Kokkos { + +namespace Impl { + +#ifndef KOKKOS_IMPL_HOST_DEEP_COPY_SERIAL_LIMIT +#define KOKKOS_IMPL_HOST_DEEP_COPY_SERIAL_LIMIT 10*8192 +#endif + +void hostspace_parallel_deepcopy(void * dst, const void * src, ptrdiff_t n) { + if((n policy_t; + + // Both src and dst are aligned the same way with respect to 8 byte words + if(reinterpret_cast(src)%8 == reinterpret_cast(dst)%8) { + char* dst_c = reinterpret_cast(dst); + const char* src_c = reinterpret_cast(src); + int count = 0; + // get initial bytes copied + while(reinterpret_cast(dst_c)%8!=0) { + *dst_c=*src_c; + dst_c++; src_c++; count++; + } + + // copy the bulk of the data + double* dst_p = reinterpret_cast(dst_c); + const double* src_p = reinterpret_cast(src_c); + Kokkos::parallel_for("Kokkos::Impl::host_space_deepcopy_double",policy_t(0,(n-count)/8),[=](const ptrdiff_t i) { + dst_p[i] = src_p[i]; + }); + + // get final data copied + dst_c += ((n-count)/8) * 8; + src_c += ((n-count)/8) * 8; + char* dst_end = reinterpret_cast(dst)+n; + while(dst_c != dst_end) { + *dst_c = *src_c; + dst_c++; src_c++; + } + return; + } + + // Both src and dst are aligned the same way with respect to 4 byte words + if(reinterpret_cast(src)%4 == reinterpret_cast(dst)%4) { + char* dst_c = reinterpret_cast(dst); + const char* src_c = reinterpret_cast(src); + int count = 0; + // get initial bytes copied + while(reinterpret_cast(dst_c)%4!=0) { + *dst_c=*src_c; + dst_c++; src_c++; count++; + } + + // copy the bulk of the data + int32_t* dst_p = reinterpret_cast(dst_c); + const int32_t* src_p = reinterpret_cast(src_c); + Kokkos::parallel_for("Kokkos::Impl::host_space_deepcopy_int",policy_t(0,(n-count)/4),[=](const ptrdiff_t i) { + dst_p[i] = src_p[i]; + }); + + // get final data copied + dst_c += ((n-count)/4) * 4; + src_c += ((n-count)/4) * 4; + char* dst_end = reinterpret_cast(dst)+n; + while(dst_c != dst_end) { + *dst_c = *src_c; + dst_c++; src_c++; + } + return; + } + + // Src and dst are not aligned the same way, we can only to byte wise copy. + { + char* dst_p = reinterpret_cast(dst); + const char* src_p = reinterpret_cast(src); + Kokkos::parallel_for("Kokkos::Impl::host_space_deepcopy_char",policy_t(0,n),[=](const ptrdiff_t i) { + dst_p[i] = src_p[i]; + }); + } +} + +} // namespace Impl + +} // namespace Kokkos + diff --git a/lib/kokkos/core/src/impl/Kokkos_HostSpace_deepcopy.hpp b/lib/kokkos/core/src/impl/Kokkos_HostSpace_deepcopy.hpp new file mode 100644 index 0000000000..b8aea95363 --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_HostSpace_deepcopy.hpp @@ -0,0 +1,54 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ +#include + +namespace Kokkos { + +namespace Impl { + +void hostspace_parallel_deepcopy(void * dst, const void * src, ptrdiff_t n); + +} // namespace Impl + +} // namespace Kokkos + diff --git a/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp b/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp index fff48e87f6..f44a13c574 100644 --- a/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_HostThreadTeam.hpp @@ -52,6 +52,8 @@ #include #include +#include // std::numeric_limits + //---------------------------------------------------------------------------- //---------------------------------------------------------------------------- @@ -477,6 +479,9 @@ class HostThreadTeamMember { public: using scratch_memory_space = typename HostExecSpace::scratch_memory_space ; + using execution_space = HostExecSpace; + using thread_team_member = HostThreadTeamMember; + using host_thread_team_member = HostThreadTeamMember; private: @@ -490,8 +495,8 @@ public: constexpr HostThreadTeamMember( HostThreadTeamData & arg_data ) noexcept : m_scratch( arg_data.team_shared() , arg_data.team_shared_bytes() ) , m_data( arg_data ) - , m_league_rank(0) - , m_league_size(1) + , m_league_rank(arg_data.m_league_rank) + , m_league_size(arg_data.m_league_size) {} constexpr HostThreadTeamMember( HostThreadTeamData & arg_data @@ -630,6 +635,12 @@ public: KOKKOS_INLINE_FUNCTION typename std::enable_if< is_reducer< ReducerType >::value >::type team_reduce( ReducerType const & reducer ) const noexcept + { team_reduce(reducer,reducer.reference()); } + + template< typename ReducerType > + KOKKOS_INLINE_FUNCTION + typename std::enable_if< is_reducer< ReducerType >::value >::type + team_reduce( ReducerType const & reducer, typename ReducerType::value_type contribution ) const noexcept #if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST ) { if ( 1 < m_data.m_team_size ) { @@ -640,7 +651,7 @@ public: // Non-root copies to their local buffer: /*reducer.copy( (value_type*) m_data.team_reduce_local() , reducer.data() );*/ - *((value_type*) m_data.team_reduce_local()) = reducer.reference(); + *((value_type*) m_data.team_reduce_local()) = contribution; } // Root does not overwrite shared memory until all threads arrive @@ -656,12 +667,13 @@ public: value_type * const src = (value_type*) m_data.team_member(i)->team_reduce_local(); - reducer.join( reducer.reference(), *src); + reducer.join( contribution, *src); } // Copy result to root member's buffer: // reducer.copy( (value_type*) m_data.team_reduce() , reducer.data() ); - *((value_type*) m_data.team_reduce()) = reducer.reference(); + *((value_type*) m_data.team_reduce()) = contribution; + reducer.reference() = contribution; m_data.team_rendezvous_release(); // This thread released all other threads from 'team_rendezvous' // with a return value of 'false' @@ -670,6 +682,8 @@ public: // Copy from root member's buffer: reducer.reference() = *((value_type*) m_data.team_reduce()); } + } else { + reducer.reference() = contribution; } } #else @@ -795,50 +809,105 @@ public: namespace Kokkos { -template +template KOKKOS_INLINE_FUNCTION -Impl::TeamThreadRangeBoundariesStruct > -TeamThreadRange( Impl::HostThreadTeamMember const & member - , iType const & count ) +Impl::TeamThreadRangeBoundariesStruct +TeamThreadRange( + Member const & member, + iType count, + typename std::enable_if< + Impl::is_thread_team_member::value + >::type const** = nullptr +) { return Impl::TeamThreadRangeBoundariesStruct - >(member,0,count); + (member,0,count); } -template +template KOKKOS_INLINE_FUNCTION -Impl::TeamThreadRangeBoundariesStruct - < typename std::common_type< iType1, iType2 >::type - , Impl::HostThreadTeamMember > -TeamThreadRange( Impl::HostThreadTeamMember const & member - , iType1 const & begin , iType2 const & end ) +Impl::TeamThreadRangeBoundariesStruct< + typename std::common_type< iType1, iType2 >::type, Member +> +TeamThreadRange( + Member const & member, + iType1 begin, + iType2 end, + typename std::enable_if< + Impl::is_thread_team_member::value + >::type const** = nullptr +) { return Impl::TeamThreadRangeBoundariesStruct < typename std::common_type< iType1, iType2 >::type - , Impl::HostThreadTeamMember >( member , begin , end ); + , Member >( member , begin , end ); } -template +template KOKKOS_INLINE_FUNCTION -Impl::ThreadVectorRangeBoundariesStruct > -ThreadVectorRange - ( Impl::HostThreadTeamMember const & member - , const iType & count ) +Impl::TeamThreadRangeBoundariesStruct +TeamVectorRange( + Member const & member, + iType count, + typename std::enable_if< + Impl::is_thread_team_member::value + >::type const** = nullptr +) { - return Impl::ThreadVectorRangeBoundariesStruct >(member,count); + return + Impl::TeamThreadRangeBoundariesStruct + (member,0,count); } -template +template KOKKOS_INLINE_FUNCTION -Impl::ThreadVectorRangeBoundariesStruct > -ThreadVectorRange - ( Impl::HostThreadTeamMember const & member - , const iType & arg_begin - , const iType & arg_end ) +Impl::TeamThreadRangeBoundariesStruct< + typename std::common_type< iType1, iType2 >::type, Member +> +TeamVectorRange( + Member const & member, + iType1 begin, + iType2 end, + typename std::enable_if< + Impl::is_thread_team_member::value + >::type const** = nullptr +) { - return Impl::ThreadVectorRangeBoundariesStruct >(member,arg_begin,arg_end); + return + Impl::TeamThreadRangeBoundariesStruct + < typename std::common_type< iType1, iType2 >::type + , Member >( member , begin , end ); +} + +template +KOKKOS_INLINE_FUNCTION +Impl::ThreadVectorRangeBoundariesStruct +ThreadVectorRange( + Member const & member, + iType count, + typename std::enable_if< + Impl::is_thread_team_member::value + >::type const** = nullptr +) +{ + return Impl::ThreadVectorRangeBoundariesStruct(member,count); +} + +template +KOKKOS_INLINE_FUNCTION +Impl::ThreadVectorRangeBoundariesStruct +ThreadVectorRange( + Member const & member, + iType arg_begin, + iType arg_end, + typename std::enable_if< + Impl::is_thread_team_member::value + >::type const** = nullptr +) +{ + return Impl::ThreadVectorRangeBoundariesStruct(member,arg_begin,arg_end); } //---------------------------------------------------------------------------- @@ -848,11 +917,14 @@ ThreadVectorRange * * The range [0..N) is mapped to all threads of the the calling thread team. */ -template +template KOKKOS_INLINE_FUNCTION void parallel_for - ( Impl::TeamThreadRangeBoundariesStruct > const & loop_boundaries + ( Impl::TeamThreadRangeBoundariesStruct const & loop_boundaries , Closure const & closure + , typename std::enable_if< + Impl::is_host_thread_team_member::value + >::type const** = nullptr ) { for( iType i = loop_boundaries.start @@ -862,11 +934,14 @@ void parallel_for } } -template +template KOKKOS_INLINE_FUNCTION void parallel_for - ( Impl::ThreadVectorRangeBoundariesStruct > const & loop_boundaries + ( Impl::ThreadVectorRangeBoundariesStruct const & loop_boundaries , Closure const & closure + , typename std::enable_if< + Impl::is_host_thread_team_member::value + >::type const** = nullptr ) { #ifdef KOKKOS_ENABLE_PRAGMA_IVDEP @@ -881,40 +956,47 @@ void parallel_for //---------------------------------------------------------------------------- -template< typename iType, class Space, class Closure, class Reducer > +template< typename iType, class Closure, class Reducer, class Member > KOKKOS_INLINE_FUNCTION -typename std::enable_if< Kokkos::is_reducer< Reducer >::value >::type +typename std::enable_if< + Kokkos::is_reducer< Reducer >::value + && Impl::is_host_thread_team_member::value +>::type parallel_reduce - ( Impl::TeamThreadRangeBoundariesStruct > + ( Impl::TeamThreadRangeBoundariesStruct const & loop_boundaries , Closure const & closure , Reducer const & reducer ) { - reducer.init( reducer.reference() ); + typename Reducer::value_type value; + reducer.init( value ); for( iType i = loop_boundaries.start ; i < loop_boundaries.end ; i += loop_boundaries.increment ) { - closure( i , reducer.reference() ); + closure( i , value ); } - - loop_boundaries.thread.team_reduce( reducer ); + + loop_boundaries.thread.team_reduce( reducer, value ); } -template< typename iType, class Space, typename Closure, typename ValueType > +template< typename iType, typename Closure, typename ValueType, typename Member > KOKKOS_INLINE_FUNCTION -typename std::enable_if< ! Kokkos::is_reducer::value >::type +typename std::enable_if< + ! Kokkos::is_reducer::value + && Impl::is_host_thread_team_member::value +>::type parallel_reduce - ( Impl::TeamThreadRangeBoundariesStruct > + ( Impl::TeamThreadRangeBoundariesStruct const & loop_boundaries , Closure const & closure , ValueType & result ) { - Sum reducer( result ); - - reducer.init( result ); + ValueType val; + Sum reducer( val ); + reducer.init( val ); for( iType i = loop_boundaries.start ; i < loop_boundaries.end @@ -923,6 +1005,7 @@ parallel_reduce } loop_boundaries.thread.team_reduce( reducer ); + result = reducer.reference(); } /*template< typename iType, class Space @@ -958,11 +1041,14 @@ void parallel_reduce * calling thread team and a summation of val is * performed and put into result. */ -template< typename iType, class Space , class Lambda, typename ValueType > +template< typename iType, class Lambda, typename ValueType, typename Member > KOKKOS_INLINE_FUNCTION -typename std::enable_if< ! Kokkos::is_reducer::value >::type +typename std::enable_if< + ! Kokkos::is_reducer::value + && Impl::is_host_thread_team_member::value +>::type parallel_reduce - (const Impl::ThreadVectorRangeBoundariesStruct >& loop_boundaries, + (const Impl::ThreadVectorRangeBoundariesStruct& loop_boundaries, const Lambda & lambda, ValueType& result) { @@ -974,11 +1060,14 @@ parallel_reduce } } -template< typename iType, class Space , class Lambda, typename ReducerType > +template< typename iType, class Lambda, typename ReducerType, typename Member > KOKKOS_INLINE_FUNCTION -typename std::enable_if< Kokkos::is_reducer< ReducerType >::value >::type +typename std::enable_if< + Kokkos::is_reducer< ReducerType >::value + && Impl::is_host_thread_team_member::value +>::type parallel_reduce - (const Impl::ThreadVectorRangeBoundariesStruct >& loop_boundaries, + (const Impl::ThreadVectorRangeBoundariesStruct& loop_boundaries, const Lambda & lambda, const ReducerType& reducer) { @@ -990,41 +1079,15 @@ parallel_reduce } } -/** \brief Intra-thread vector parallel_reduce. - * - * Executes lambda(iType i, ValueType & val) for each i=[0..N) - * - * The range [0..N) is mapped to all vector lanes of the the - * calling thread and a reduction of val is performed using - * JoinType(ValueType& val, const ValueType& update) - * and put into init_result. - * The input value of init_result is used as initializer for - * temporary variables of ValueType. Therefore * the input - * value should be the neutral element with respect to the - * join operation (e.g. '0 for +-' or * '1 for *'). - */ -template< typename iType, class Space - , class Lambda, class JoinType , typename ValueType > -KOKKOS_INLINE_FUNCTION -void parallel_reduce - (const Impl::ThreadVectorRangeBoundariesStruct >& loop_boundaries, - const Lambda & lambda, - const JoinType & join, - ValueType& result) -{ - for( iType i = loop_boundaries.start ; - i < loop_boundaries.end ; - i += loop_boundaries.increment ) { - lambda(i,result); - } -} - //---------------------------------------------------------------------------- -template< typename iType, class Space, class Closure > +template< typename iType, class Closure, class Member > KOKKOS_INLINE_FUNCTION -void parallel_scan - ( Impl::TeamThreadRangeBoundariesStruct > const & loop_boundaries +typename std::enable_if< + Impl::is_host_thread_team_member::value +>::type +parallel_scan + ( Impl::TeamThreadRangeBoundariesStruct const & loop_boundaries , Closure const & closure ) { @@ -1056,10 +1119,13 @@ void parallel_scan } -template< typename iType, class Space, class ClosureType > +template< typename iType, class ClosureType, class Member > KOKKOS_INLINE_FUNCTION -void parallel_scan - ( Impl::ThreadVectorRangeBoundariesStruct > const & loop_boundaries +typename std::enable_if< + Impl::is_host_thread_team_member::value +>::type +parallel_scan + ( Impl::ThreadVectorRangeBoundariesStruct const & loop_boundaries , ClosureType const & closure ) { @@ -1083,47 +1149,65 @@ void parallel_scan //---------------------------------------------------------------------------- -template< class Space > +template< class Member > KOKKOS_INLINE_FUNCTION -Impl::ThreadSingleStruct > -PerTeam(const Impl::HostThreadTeamMember & member ) +Impl::ThreadSingleStruct +PerTeam( + Member const& member, + typename std::enable_if::value>::type const** = nullptr +) { - return Impl::ThreadSingleStruct >(member); + return Impl::ThreadSingleStruct(member); } -template< class Space > +template< class Member > KOKKOS_INLINE_FUNCTION -Impl::VectorSingleStruct > -PerThread(const Impl::HostThreadTeamMember & member) +Impl::VectorSingleStruct +PerThread( + Member const& member, + typename std::enable_if::value>::type const** = nullptr +) { - return Impl::VectorSingleStruct >(member); + return Impl::VectorSingleStruct(member); } -template< class Space , class FunctorType > +template< class Member , class FunctorType > KOKKOS_INLINE_FUNCTION -void single( const Impl::ThreadSingleStruct< Impl::HostThreadTeamMember > & single , const FunctorType & functor ) +typename std::enable_if< + Impl::is_host_thread_team_member::value +>::type +single( const Impl::ThreadSingleStruct & single , const FunctorType & functor ) { // 'single' does not perform a barrier. if ( single.team_member.team_rank() == 0 ) functor(); } -template< class Space , class FunctorType , typename ValueType > +template< class Member, class FunctorType , typename ValueType > KOKKOS_INLINE_FUNCTION -void single( const Impl::ThreadSingleStruct< Impl::HostThreadTeamMember > & single , const FunctorType & functor , ValueType & val ) +typename std::enable_if< + Impl::is_host_thread_team_member::value +>::type +single( const Impl::ThreadSingleStruct & single , const FunctorType & functor , ValueType & val ) { single.team_member.team_broadcast( functor , val , 0 ); } -template< class Space , class FunctorType > +template< class Member, class FunctorType > KOKKOS_INLINE_FUNCTION -void single( const Impl::VectorSingleStruct< Impl::HostThreadTeamMember > & , const FunctorType & functor ) +typename std::enable_if< + Impl::is_host_thread_team_member::value +>::type +single( const Impl::VectorSingleStruct & , const FunctorType & functor ) { functor(); } -template< class Space , class FunctorType , typename ValueType > +template< class Member, class FunctorType , typename ValueType > KOKKOS_INLINE_FUNCTION -void single( const Impl::VectorSingleStruct< Impl::HostThreadTeamMember > & , const FunctorType & functor , ValueType & val ) +typename std::enable_if< + Impl::is_host_thread_team_member::value +>::type +single( const Impl::VectorSingleStruct & , const FunctorType & functor , ValueType & val ) { functor(val); } diff --git a/lib/kokkos/core/src/impl/Kokkos_LIFO.hpp b/lib/kokkos/core/src/impl/Kokkos_LIFO.hpp new file mode 100644 index 0000000000..43e9783beb --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_LIFO.hpp @@ -0,0 +1,431 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +// Experimental unified task-data parallel manycore LDRD + +#ifndef KOKKOS_IMPL_LIFO_HPP +#define KOKKOS_IMPL_LIFO_HPP + +#include +#ifdef KOKKOS_ENABLE_TASKDAG // Note: implies CUDA_VERSION >= 8000 if using CUDA + +#include + +#include +#include +#include // KOKKOS_EXPECTS +#include + +#include // atomic_compare_exchange, atomic_fence + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +template +struct LockBasedLIFOCommon +{ + + using value_type = T; + + using node_type = SimpleSinglyLinkedListNode<>; + + static constexpr uintptr_t LockTag = ~uintptr_t(0); + static constexpr uintptr_t EndTag = ~uintptr_t(1); + + OwningRawPtr m_head = (node_type*)EndTag; + + KOKKOS_INLINE_FUNCTION + bool _try_push_node(node_type& node) { + + KOKKOS_EXPECTS(!node.is_enqueued()); + + auto* volatile & next = LinkedListNodeAccess::next_ptr(node); + + // store the head of the queue in a local variable + auto* old_head = m_head; + + // retry until someone locks the queue or we successfully compare exchange + while (old_head != (node_type*)LockTag) { + + // TODO @tasking @memory_order DSH this should have a memory order and not a memory fence + + // set task->next to the head of the queue + next = old_head; + + // fence to emulate acquire semantics on next and release semantics on + // the store of m_head + // Do not proceed until 'next' has been stored. + Kokkos::memory_fence(); + + // store the old head + auto* const old_head_tmp = old_head; + + // attempt to swap task with the old head of the queue + // as if this were done atomically: + // if(m_head == old_head) { + // m_head = &node; + // } + // old_head = m_head; + old_head = ::Kokkos::atomic_compare_exchange(&m_head, old_head, &node); + + if(old_head_tmp == old_head) return true; + } + + // Failed, replace 'task->m_next' value since 'task' remains + // not a member of a queue. + + // TODO @tasking @memory_order DSH this should have a memory order and not a memory fence + LinkedListNodeAccess::mark_as_not_enqueued(node); + + // fence to emulate acquire semantics on next + // Do not proceed until 'next' has been stored. + ::Kokkos::memory_fence(); + + return false; + } + + bool _is_empty() const noexcept { + // TODO @tasking @memory_order DSH make this an atomic load with memory order + return (volatile node_type*)this->m_head == (node_type*)EndTag; + } + +}; + +//------------------------------------------------------------------------------ +//------------------------------------------------------------------------------ + +template +class LockBasedLIFO + : private LockBasedLIFOCommon +{ + +private: + + using base_t = LockBasedLIFOCommon; + using node_type = typename base_t::node_type; + +public: + + using value_type = typename base_t::value_type; // = T + using intrusive_node_base_type = SimpleSinglyLinkedListNode<>; + +public: + + + LockBasedLIFO() = default; + LockBasedLIFO(LockBasedLIFO const&) = delete; + LockBasedLIFO(LockBasedLIFO&&) = delete; + LockBasedLIFO& operator=(LockBasedLIFO const&) = delete; + LockBasedLIFO& operator=(LockBasedLIFO&&) = delete; + + ~LockBasedLIFO() = default; + + + bool empty() const noexcept { + // TODO @tasking @memory_order DSH memory order + return this->_is_empty(); + } + + KOKKOS_INLINE_FUNCTION + OptionalRef pop(bool abort_on_locked = false) + { + // Put this in here to avoid requiring value_type to be complete until now. + static_assert( + std::is_base_of::value, + "Intrusive linked-list value_type must be derived from intrusive_node_base_type" + ); + + // We can't use the static constexpr LockTag directly because + // atomic_compare_exchange needs to bind a reference to that, and you + // can't do that with static constexpr variables. + auto* const lock_tag = (node_type*)base_t::LockTag; + + // TODO @tasking @memory_order DSH shouldn't this be a relaxed atomic load? + // start with the return value equal to the head + auto* rv = this->m_head; + + // Retry until the lock is acquired or the queue is empty. + while(rv != (node_type*)base_t::EndTag) { + + // The only possible values for the queue are + // (1) lock, (2) end, or (3) a valid task. + // Thus zero will never appear in the queue. + // + // If queue is locked then just read by guaranteeing the CAS will fail. + KOKKOS_ASSERT(rv != nullptr); + + if(rv == lock_tag) { + // TODO @tasking @memory_order DSH this should just be an atomic load followed by a continue + // just set rv to nullptr for now, effectively turning the + // atomic_compare_exchange below into a load + rv = nullptr; + if(abort_on_locked) { + break; + } + } + + auto* const old_rv = rv; + + // TODO @tasking @memory_order DSH this should be a weak compare exchange in a loop + rv = Kokkos::atomic_compare_exchange(&(this->m_head), old_rv, lock_tag); + + if(rv == old_rv) { + // CAS succeeded and queue is locked + // + // This thread has locked the queue and removed 'rv' from the queue. + // Extract the next entry of the queue from 'rv->m_next' + // and mark 'rv' as popped from a queue by setting + // 'rv->m_next = nullptr'. + // + // Place the next entry in the head of the queue, + // which also unlocks the queue. + // + // This thread has exclusive access to + // the queue and the popped task's m_next. + + // TODO @tasking @memory_order DSH check whether the volatile is needed here + auto* volatile& next = LinkedListNodeAccess::next_ptr(*rv); //->m_next; + + // This algorithm is not lockfree because a adversarial scheduler could + // context switch this thread at this point and the rest of the threads + // calling this method would never make forward progress + + // TODO @tasking @memory_order DSH I think this needs to be a atomic store release (and the memory fence needs to be removed) + // TODO @tasking DSH prove that this doesn't need to be a volatile store + // Lock is released here + this->m_head = next; + + // Mark rv as popped by assigning nullptr to the next + LinkedListNodeAccess::mark_as_not_enqueued(*rv); + + Kokkos::memory_fence(); + + return OptionalRef{ *static_cast(rv) }; + } + + // Otherwise, the CAS got a value that didn't match (either because + // another thread locked the queue and we observed the lock tag or because + // another thread replaced the head and now we want to try to lock the + // queue with that as the popped item. Either way, try again. + } + + // Return an empty OptionalRef by calling the default constructor + return { }; + } + + KOKKOS_INLINE_FUNCTION + OptionalRef + steal() + { + // TODO @tasking @optimization DSH do this with fewer retries + return pop(/* abort_on_locked = */ true); + } + + KOKKOS_INLINE_FUNCTION + bool push(node_type& node) + { + while(!this->_try_push_node(node)) { /* retry until success */ } + // for consistency with push interface on other queue types: + return true; + } + + KOKKOS_INLINE_FUNCTION + bool push(node_type&& node) + { + // Just forward to the lvalue version + return push(node); + } + +}; + + +/** @brief A Multiple Producer, Single Consumer Queue with some special semantics + * + * This multi-producer, single consumer queue has the following semantics: + * + * - Any number of threads may call `try_emplace`/`try_push` + * + These operations are lock-free. + * - Exactly one thread calls `consume()`, and the call occurs exactly once + * in the lifetime of the queue. + * + This operation is lock-free (and wait-free w.r.t. producers) + * - Any calls to `try_push` that happen-before the call to + * `consume()` will succeed and return an true, such that the `consume()` + * call will visit that node. + * - Any calls to `try_push` for which the single call to `consume()` + * happens-before those calls will return false and the node given as + * an argument to `try_push` will not be visited by consume() + * + * + * @tparam T The type of items in the queue + * + */ +template +class SingleConsumeOperationLIFO + : private LockBasedLIFOCommon +{ +private: + + using base_t = LockBasedLIFOCommon; + using node_type = typename base_t::node_type; + + // Allows us to reuse the existing infrastructure for + static constexpr auto ConsumedTag = base_t::LockTag; + +public: + + using value_type = typename base_t::value_type; // = T + + KOKKOS_INLINE_FUNCTION + SingleConsumeOperationLIFO() noexcept = default; + + SingleConsumeOperationLIFO(SingleConsumeOperationLIFO const&) = delete; + SingleConsumeOperationLIFO(SingleConsumeOperationLIFO&&) = delete; + SingleConsumeOperationLIFO& operator=(SingleConsumeOperationLIFO const&) = delete; + SingleConsumeOperationLIFO& operator=(SingleConsumeOperationLIFO&&) = delete; + + KOKKOS_INLINE_FUNCTION + ~SingleConsumeOperationLIFO() = default; + + KOKKOS_INLINE_FUNCTION + bool empty() const noexcept { + // TODO @tasking @memory_order DSH memory order + return this->_is_empty(); + } + + KOKKOS_INLINE_FUNCTION + bool is_consumed() const noexcept { + // TODO @tasking @memory_order DSH memory order? + return this->m_head == (node_type*)ConsumedTag; + } + + KOKKOS_INLINE_FUNCTION + bool try_push(node_type& node) + { + return this->_try_push_node(node); + // Ensures: (return value is true) || (node.is_enqueued() == false); + } + + template + KOKKOS_INLINE_FUNCTION + void consume(Function&& f) { + auto* const consumed_tag = (node_type*)ConsumedTag; + + // Swap the Consumed tag into the head of the queue: + + // (local variable used for assertion only) + // TODO @tasking @memory_order DSH this should have memory order release, I think + Kokkos::memory_fence(); + auto old_head = Kokkos::atomic_exchange(&(this->m_head), consumed_tag); + + // Assert that the queue wasn't consumed before this + // This can't be an expects clause because the acquire fence on the read + // would be a side-effect + KOKKOS_ASSERT(old_head != consumed_tag); + + // We now have exclusive access to the queue; loop over it and call + // the user function + while(old_head != (node_type*)base_t::EndTag) { + + // get the Node to make the call with + auto* call_arg = old_head; + + // advance the head + old_head = LinkedListNodeAccess::next_ptr(*old_head); + + // Mark as popped before proceeding + LinkedListNodeAccess::mark_as_not_enqueued(*call_arg); + + // Call the user function + auto& arg = *static_cast(call_arg); + f(std::move(arg)); + + } + + } + +}; + +} // end namespace Impl +} // end namespace Kokkos + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +struct TaskQueueTraitsLockBased +{ + + // TODO @tasking @documentation DSH document what concepts these match + + template + using ready_queue_type = LockBasedLIFO; + + template + using waiting_queue_type = SingleConsumeOperationLIFO; + + template + using intrusive_task_base_type = + typename ready_queue_type::intrusive_node_base_type; + + static constexpr auto ready_queue_insertion_may_fail = false; + +}; + + +} // end namespace Impl +} // end namespace Kokkos + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#endif /* defined KOKKOS_ENABLE_TASKDAG */ +#endif /* #ifndef KOKKOS_IMPL_LIFO_HPP */ + diff --git a/lib/kokkos/core/src/impl/Kokkos_LinkedListNode.hpp b/lib/kokkos/core/src/impl/Kokkos_LinkedListNode.hpp new file mode 100644 index 0000000000..78a6faca90 --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_LinkedListNode.hpp @@ -0,0 +1,206 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +// Experimental unified task-data parallel manycore LDRD + +#ifndef KOKKOS_IMPL_LINKEDLISTNODE_HPP +#define KOKKOS_IMPL_LINKEDLISTNODE_HPP + +#include +#ifdef KOKKOS_ENABLE_TASKDAG // Note: implies CUDA_VERSION >= 8000 if using CUDA + +#include + +#include +#include +#include // KOKKOS_EXPECTS + +#include // atomic_compare_exchange, atomic_fence + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +struct LinkedListNodeAccess; + +template < + uintptr_t NotEnqueuedValue = 0, + template class PointerTemplate = std::add_pointer +> +struct SimpleSinglyLinkedListNode +{ + +private: + + using pointer_type = typename PointerTemplate::type; + + pointer_type m_next = reinterpret_cast(NotEnqueuedValue); + + // These are private because they are an implementation detail of the queue + // and should not get added to the value type's interface via the intrusive + // wrapper. + + KOKKOS_INLINE_FUNCTION + void mark_as_not_enqueued() noexcept { + // TODO @tasking @memory_order DSH make this an atomic store with memory order + m_next = (pointer_type)NotEnqueuedValue; + } + + KOKKOS_INLINE_FUNCTION + void mark_as_not_enqueued() volatile noexcept { + // TODO @tasking @memory_order DSH make this an atomic store with memory order + m_next = (pointer_type)NotEnqueuedValue; + } + + KOKKOS_INLINE_FUNCTION + pointer_type& _next_ptr() noexcept { + return m_next; + } + + KOKKOS_INLINE_FUNCTION + pointer_type volatile& _next_ptr() volatile noexcept { + return m_next; + } + + KOKKOS_INLINE_FUNCTION + pointer_type const& _next_ptr() const noexcept { + return m_next; + } + + KOKKOS_INLINE_FUNCTION + pointer_type const volatile& _next_ptr() const volatile noexcept { + return m_next; + } + + friend struct LinkedListNodeAccess; + +public: + + // KOKKOS_CONSTEXPR_14 + KOKKOS_INLINE_FUNCTION + bool is_enqueued() const noexcept { + // TODO @tasking @memory_order DSH make this an atomic load with memory order + return m_next != reinterpret_cast(NotEnqueuedValue); + } + + // KOKKOS_CONSTEXPR_14 + KOKKOS_INLINE_FUNCTION + bool is_enqueued() const volatile noexcept { + // TODO @tasking @memory_order DSH make this an atomic load with memory order + return m_next != reinterpret_cast(NotEnqueuedValue); + } + +}; + +/// Attorney for LinkedListNode, since user types inherit from it +struct LinkedListNodeAccess +{ + + template + KOKKOS_INLINE_FUNCTION + static void mark_as_not_enqueued(Node& node) noexcept { + node.mark_as_not_enqueued(); + } + + template + KOKKOS_INLINE_FUNCTION + static void mark_as_not_enqueued(Node volatile& node) noexcept { + node.mark_as_not_enqueued(); + } + + template + KOKKOS_INLINE_FUNCTION + static + typename Node::pointer_type& + next_ptr(Node& node) noexcept { + return node._next_ptr(); + } + + template + KOKKOS_INLINE_FUNCTION + static + typename Node::pointer_type& + next_ptr(Node volatile& node) noexcept { + return node._next_ptr(); + } + + template + KOKKOS_INLINE_FUNCTION + static + typename Node::pointer_type& + next_ptr(Node const& node) noexcept { + return node._next_ptr(); + } + + template + KOKKOS_INLINE_FUNCTION + static + typename Node::pointer_type& + prev_ptr(Node& node) noexcept { + return node._prev_ptr(); + } + + template + KOKKOS_INLINE_FUNCTION + static + typename Node::pointer_type& + prev_ptr(Node const& node) noexcept { + return node._prev_ptr(); + } + +}; + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +} // end namespace Impl +} // end namespace Kokkos + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#endif /* defined KOKKOS_ENABLE_TASKDAG */ +#endif /* #ifndef KOKKOS_IMPL_LINKEDLISTNODE_HPP */ + diff --git a/lib/kokkos/core/src/impl/Kokkos_MemoryPoolAllocator.hpp b/lib/kokkos/core/src/impl/Kokkos_MemoryPoolAllocator.hpp new file mode 100644 index 0000000000..b4629df5b0 --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_MemoryPoolAllocator.hpp @@ -0,0 +1,140 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +// Experimental unified task-data parallel manycore LDRD + +#ifndef KOKKOS_IMPL_MEMORYPOOLALLOCATOR_HPP +#define KOKKOS_IMPL_MEMORYPOOLALLOCATOR_HPP + +#include + +#include + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- +namespace Kokkos { +namespace Impl { + +template +class MemoryPoolAllocator { +public: + + using memory_pool = MemoryPool; + +private: + + memory_pool m_pool; + +public: + + KOKKOS_INLINE_FUNCTION + MemoryPoolAllocator() = default; + KOKKOS_INLINE_FUNCTION + MemoryPoolAllocator(MemoryPoolAllocator const&) = default; + KOKKOS_INLINE_FUNCTION + MemoryPoolAllocator(MemoryPoolAllocator&&) = default; + KOKKOS_INLINE_FUNCTION + MemoryPoolAllocator& operator=(MemoryPoolAllocator const&) = default; + KOKKOS_INLINE_FUNCTION + MemoryPoolAllocator& operator=(MemoryPoolAllocator&&) = default; + KOKKOS_INLINE_FUNCTION + ~MemoryPoolAllocator() = default; + + KOKKOS_INLINE_FUNCTION + explicit MemoryPoolAllocator(memory_pool const& arg_pool) : m_pool(arg_pool) { } + KOKKOS_INLINE_FUNCTION + explicit MemoryPoolAllocator(memory_pool&& arg_pool) : m_pool(std::move(arg_pool)) { } + +public: + + using value_type = T; + using pointer = T*; + using size_type = typename MemoryPool::memory_space::size_type; + using difference_type = typename std::make_signed::type; + + template + struct rebind { + using other = MemoryPoolAllocator; + }; + + KOKKOS_INLINE_FUNCTION + pointer allocate(size_t n) { + void* rv = m_pool.allocate(n * sizeof(T)); + if(rv == nullptr) { + Kokkos::abort("Kokkos MemoryPool allocator failed to allocate memory"); + } + return reinterpret_cast(rv); + } + + KOKKOS_INLINE_FUNCTION + void deallocate(T* ptr, size_t n) { + m_pool.deallocate(ptr, n * sizeof(T)); + } + + KOKKOS_INLINE_FUNCTION + size_type max_size() const { + return m_pool.max_block_size(); + } + + KOKKOS_INLINE_FUNCTION + bool operator==(MemoryPoolAllocator const& other) const { + return m_pool == other.m_pool; + } + + KOKKOS_INLINE_FUNCTION + bool operator!=(MemoryPoolAllocator const& other) const { + return !(*this == other); + } + +}; + +} // end namespace Impl +} // end namespace Kokkos + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + + + +#endif /* #ifndef KOKKOS_IMPL_MEMORYPOOLALLOCATOR_HPP */ + diff --git a/lib/kokkos/core/src/impl/Kokkos_MultipleTaskQueue.hpp b/lib/kokkos/core/src/impl/Kokkos_MultipleTaskQueue.hpp new file mode 100644 index 0000000000..ed8d2be5ae --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_MultipleTaskQueue.hpp @@ -0,0 +1,616 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_IMPL_MULTIPLETASKQUEUE_HPP +#define KOKKOS_IMPL_MULTIPLETASKQUEUE_HPP + +#include +#if defined( KOKKOS_ENABLE_TASKDAG ) + +#include +#include + +#include + +#include +#include + +#include +#include +#include +#include +#include +#include + +#include +#include +#include + + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +// A *non*-concurrent linked list of tasks that failed to be enqueued +// (We can't reuse the wait queue for this because of the semantics of that +// queue that require it to be popped exactly once, and if a task has failed +// to be enqueued, it has already been marked ready) +template +struct FailedQueueInsertionLinkedListSchedulingInfo { + using task_base_type = TaskNode; + task_base_type* next = nullptr; +}; + +struct EmptyTaskSchedulingInfo { }; + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +template < + class ExecSpace, + class MemorySpace, + class TaskQueueTraits, + class MemoryPool +> +class MultipleTaskQueue; + +template +struct MultipleTaskQueueTeamEntry { +public: + + using task_base_type = TaskNode; + using runnable_task_base_type = RunnableTaskBase; + using ready_queue_type = typename TaskQueueTraits::template ready_queue_type; + using task_queue_traits = TaskQueueTraits; + using task_scheduling_info_type = typename std::conditional< + TaskQueueTraits::ready_queue_insertion_may_fail, + FailedQueueInsertionLinkedListSchedulingInfo, + EmptyTaskSchedulingInfo + >::type; + +private: + + // Number of allowed priorities + static constexpr int NumPriorities = 3; + + ready_queue_type m_ready_queues[NumPriorities][2]; + + task_base_type* m_failed_heads[NumPriorities][2]; + + KOKKOS_INLINE_FUNCTION + task_base_type*& + failed_head_for(runnable_task_base_type const& task) + { + return m_failed_heads[int(task.get_priority())][int(task.get_task_type())]; + } + + template + KOKKOS_INLINE_FUNCTION + OptionalRef + _pop_failed_insertion( + int priority, TaskType type, + typename std::enable_if< + task_queue_traits::ready_queue_insertion_may_fail + and std::is_void<_always_void>::value, + void* + >::type = nullptr + ) { + auto* rv_ptr = m_failed_heads[priority][(int)type]; + if(rv_ptr) { + m_failed_heads[priority][(int)type] = + rv_ptr->as_runnable_task() + .template scheduling_info_as() + .next; + return OptionalRef{ *rv_ptr }; + } + else { + return OptionalRef{ nullptr }; + } + } + + template + KOKKOS_INLINE_FUNCTION + OptionalRef + _pop_failed_insertion( + int priority, TaskType type, + typename std::enable_if< + not task_queue_traits::ready_queue_insertion_may_fail + and std::is_void<_always_void>::value, + void* + >::type = nullptr + ) { + return OptionalRef{ nullptr }; + } + +public: + + KOKKOS_INLINE_FUNCTION + MultipleTaskQueueTeamEntry() { + for(int iPriority = 0; iPriority < NumPriorities; ++iPriority) { + for(int iType = 0; iType < 2; ++iType) { + m_failed_heads[iPriority][iType] = nullptr; + } + } + } + + + KOKKOS_INLINE_FUNCTION + OptionalRef + try_to_steal_ready_task() + { + auto return_value = OptionalRef{}; + // prefer lower priority tasks when stealing + for(int i_priority = NumPriorities-1; i_priority >= 0; --i_priority) { + // Check for a single task with this priority + return_value = m_ready_queues[i_priority][TaskSingle].steal(); + if(return_value) return return_value; + + // Check for a team task with this priority + return_value = m_ready_queues[i_priority][TaskTeam].steal(); + if(return_value) return return_value; + + } + return return_value; + } + + KOKKOS_INLINE_FUNCTION + OptionalRef + pop_ready_task() + { + auto return_value = OptionalRef{}; + for(int i_priority = 0; i_priority < NumPriorities; ++i_priority) { + return_value = _pop_failed_insertion(i_priority, TaskTeam); + if(not return_value) return_value = m_ready_queues[i_priority][TaskTeam].pop(); + if(return_value) return return_value; + + // Check for a single task with this priority + return_value = _pop_failed_insertion(i_priority, TaskSingle); + if(not return_value) return_value = m_ready_queues[i_priority][TaskSingle].pop(); + if(return_value) return return_value; + } + return return_value; + } + + KOKKOS_INLINE_FUNCTION + ready_queue_type& + team_queue_for(runnable_task_base_type const& task) + { + return m_ready_queues[int(task.get_priority())][int(task.get_task_type())]; + } + + + template + KOKKOS_INLINE_FUNCTION + void do_handle_failed_insertion( + runnable_task_base_type&& task, + typename std::enable_if< + task_queue_traits::ready_queue_insertion_may_fail + and std::is_void<_always_void>::value, + void* + >::type = nullptr + ) + { + // failed insertions, if they happen, must be from the only thread that + // is allowed to push to m_ready_queues, so this linked-list insertion is not + // concurrent + auto& node = task.template scheduling_info_as(); + auto*& head = failed_head_for(task); + node.next = head; + head = &task; + } + + template + KOKKOS_INLINE_FUNCTION + void do_handle_failed_insertion( + runnable_task_base_type&& task, + typename std::enable_if< + not task_queue_traits::ready_queue_insertion_may_fail + and std::is_void<_always_void>::value, + void* + >::type = nullptr + ) + { + Kokkos::abort("should be unreachable!"); + } + + + template + KOKKOS_INLINE_FUNCTION + void + flush_failed_insertions( + int priority, + int task_type, + typename std::enable_if< + task_queue_traits::ready_queue_insertion_may_fail + and std::is_void<_always_void>::value, // just to make this dependent on template parameter + int + >::type = 0 + ) { + // TODO @tasking @minor DSH this somethimes gets some things out of LIFO order, which may be undesirable (but not a bug) + + + auto*& failed_head = m_failed_heads[priority][task_type]; + auto& team_queue = m_ready_queues[priority][task_type]; + + while(failed_head != nullptr) { + bool success = team_queue.push(*failed_head); + if(success) { + // Step to the next linked list element + failed_head = failed_head->as_runnable_task() + .template scheduling_info_as().next; + } + else { + // no more room, stop traversing and leave the head where it is + break; + } + } + } + + + template + KOKKOS_INLINE_FUNCTION + void + flush_failed_insertions( + int, int, + typename std::enable_if< + not task_queue_traits::ready_queue_insertion_may_fail + and std::is_void<_always_void>::value, // just to make this dependent on template parameter + int + >::type = 0 + ) { } + + + KOKKOS_INLINE_FUNCTION + void + flush_all_failed_insertions() { + for(int iPriority = 0; iPriority < NumPriorities; ++iPriority) { + flush_failed_insertions(iPriority, (int)TaskType::TaskTeam); + flush_failed_insertions(iPriority, (int)TaskType::TaskSingle); + } + } + + + template + KOKKOS_INLINE_FUNCTION + void + do_schedule_runnable( + MultipleTaskQueue& queue, + RunnableTaskBase&& task, + TeamSchedulerInfo const& info + + ) { + // Push on any nodes that failed to enqueue + auto& team_queue = team_queue_for(task); + auto priority = task.get_priority(); + auto task_type = task.get_task_type(); + + // First schedule the task + queue.schedule_runnable_to_queue( + std::move(task), + team_queue, + info + ); + + // Task may be enqueued and may be run at any point; don't touch it (hence + // the use of move semantics) + flush_failed_insertions((int)priority, (int)task_type); + } + + + +}; + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +template < + class ExecSpace, + class MemorySpace, + class TaskQueueTraits, + class MemoryPool +> +class MultipleTaskQueue final + : public TaskQueueMemoryManager, + public TaskQueueCommonMixin>, + private ObjectWithVLAEmulation< + MultipleTaskQueue, + MultipleTaskQueueTeamEntry + > +{ +public: + + using task_queue_type = MultipleTaskQueue; // mark as task_queue concept + using task_queue_traits = TaskQueueTraits; + using task_base_type = TaskNode; + using ready_queue_type = typename TaskQueueTraits::template ready_queue_type; + +private: + + using base_t = TaskQueueMemoryManager; + using common_mixin_t = TaskQueueCommonMixin; + using vla_emulation_base_t = ObjectWithVLAEmulation< + MultipleTaskQueue, + MultipleTaskQueueTeamEntry + >; + + // Allow private inheritance from ObjectWithVLAEmulation + friend struct VLAEmulationAccess; + +public: + + struct SchedulerInfo { + using team_queue_id_t = int32_t; + static constexpr team_queue_id_t NoAssociatedTeam = -1; + team_queue_id_t team_association = NoAssociatedTeam; + + using scheduler_info_type = SchedulerInfo; + + KOKKOS_INLINE_FUNCTION + constexpr explicit SchedulerInfo(team_queue_id_t association) noexcept + : team_association(association) + { } + + KOKKOS_INLINE_FUNCTION + SchedulerInfo() = default; + + KOKKOS_INLINE_FUNCTION + SchedulerInfo(SchedulerInfo const&) = default; + + KOKKOS_INLINE_FUNCTION + SchedulerInfo(SchedulerInfo&&) = default; + + KOKKOS_INLINE_FUNCTION + SchedulerInfo& operator=(SchedulerInfo const&) = default; + + KOKKOS_INLINE_FUNCTION + SchedulerInfo& operator=(SchedulerInfo&&) = default; + + KOKKOS_INLINE_FUNCTION + ~SchedulerInfo() = default; + + }; + + using task_scheduling_info_type = typename std::conditional< + TaskQueueTraits::ready_queue_insertion_may_fail, + FailedQueueInsertionLinkedListSchedulingInfo, + EmptyTaskSchedulingInfo + >::type; + using team_scheduler_info_type = SchedulerInfo; + + using runnable_task_base_type = RunnableTaskBase; + + template + // requires TaskScheduler && TaskFunctor + using runnable_task_type = RunnableTask< + task_queue_traits, Scheduler, typename Functor::value_type, Functor + >; + + using aggregate_task_type = AggregateTask; + + // Number of allowed priorities + static constexpr int NumPriorities = 3; + + KOKKOS_INLINE_FUNCTION + constexpr typename vla_emulation_base_t::vla_entry_count_type + n_queues() const noexcept { return this->n_vla_entries(); } + +public: + + //---------------------------------------------------------------------------- + // {{{2 + + MultipleTaskQueue() = delete; + MultipleTaskQueue(MultipleTaskQueue const&) = delete; + MultipleTaskQueue(MultipleTaskQueue&&) = delete; + MultipleTaskQueue& operator=(MultipleTaskQueue const&) = delete; + MultipleTaskQueue& operator=(MultipleTaskQueue&&) = delete; + + MultipleTaskQueue( + typename base_t::execution_space const& arg_execution_space, + typename base_t::memory_space const&, + typename base_t::memory_pool const& arg_memory_pool + ) : base_t(arg_memory_pool), + vla_emulation_base_t( + Impl::TaskQueueSpecialization< + // TODO @tasking @generalization DSH avoid referencing SimpleTaskScheduler directly? + SimpleTaskScheduler + >::get_max_team_count(arg_execution_space) + ) + { } + + // end Constructors, destructors, and assignment }}}2 + //---------------------------------------------------------------------------- + + KOKKOS_FUNCTION + void + schedule_runnable( + runnable_task_base_type&& task, + team_scheduler_info_type const& info + ) { + auto team_association = info.team_association; + // Should only not be assigned if this is a host spawn... + if(team_association == team_scheduler_info_type::NoAssociatedTeam) { + team_association = 0; + } + this->vla_value_at(team_association).do_schedule_runnable(*this, std::move(task), info); + // Task may be enqueued and may be run at any point; don't touch it (hence + // the use of move semantics) + } + + KOKKOS_FUNCTION + OptionalRef + pop_ready_task( + team_scheduler_info_type const& info + ) + { + KOKKOS_EXPECTS(info.team_association != team_scheduler_info_type::NoAssociatedTeam); + + auto return_value = OptionalRef{}; + auto team_association = info.team_association; + + // always loop in order of priority first, then prefer team tasks over single tasks + auto& team_queue_info = this->vla_value_at(team_association); + + if(task_queue_traits::ready_queue_insertion_may_fail) { + team_queue_info.flush_all_failed_insertions(); + } + + return_value = team_queue_info.pop_ready_task(); + + if(not return_value) { + + // loop through the rest of the teams and try to steal + for( + auto isteal = (team_association + 1) % this->n_queues(); + isteal != team_association; + isteal = (isteal + 1) % this->n_queues() + ) { + return_value = this->vla_value_at(isteal).try_to_steal_ready_task(); + if(return_value) { break; } + } + + // Note that this is where we'd update the task's scheduling info + } + // if nothing was found, return a default-constructed (empty) OptionalRef + return return_value; + } + + + // TODO @tasking @generalization DSH make this a property-based customization point + KOKKOS_INLINE_FUNCTION + team_scheduler_info_type + initial_team_scheduler_info(int rank_in_league) const noexcept { + return team_scheduler_info_type{ + typename team_scheduler_info_type::team_queue_id_t(rank_in_league % n_queues()) + }; + } + + // TODO @tasking @generalization DSH make this a property-based customization point + static /* KOKKOS_CONSTEXPR_14 */ size_t + task_queue_allocation_size( + typename base_t::execution_space const& exec_space, + typename base_t::memory_space const&, + typename base_t::memory_pool const& + ) + { + using specialization = + Impl::TaskQueueSpecialization< + // TODO @tasking @generalization DSH avoid referencing SimpleTaskScheduler directly? + SimpleTaskScheduler + >; + + return vla_emulation_base_t::required_allocation_size( + /* num_vla_entries = */ specialization::get_max_team_count(exec_space) + ); + } + + // Provide a sensible default that can be overridden + KOKKOS_INLINE_FUNCTION + void update_scheduling_info_from_completed_predecessor( + runnable_task_base_type& ready_task, + runnable_task_base_type const& predecessor + ) const + { + // Do nothing; we're using the extra storage for the failure linked list + } + + // Provide a sensible default that can be overridden + KOKKOS_INLINE_FUNCTION + void update_scheduling_info_from_completed_predecessor( + aggregate_task_type& aggregate, + runnable_task_base_type const& predecessor + ) const + { + // Do nothing; we're using the extra storage for the failure linked list + } + + // Provide a sensible default that can be overridden + KOKKOS_INLINE_FUNCTION + void update_scheduling_info_from_completed_predecessor( + aggregate_task_type& aggregate, + aggregate_task_type const& predecessor + ) const + { + // Do nothing; we're using the extra storage for the failure linked list + } + + // Provide a sensible default that can be overridden + KOKKOS_INLINE_FUNCTION + void update_scheduling_info_from_completed_predecessor( + runnable_task_base_type& ready_task, + aggregate_task_type const& predecessor + ) const + { + // Do nothing; we're using the extra storage for the failure linked list + } + + KOKKOS_INLINE_FUNCTION + void + handle_failed_ready_queue_insertion( + runnable_task_base_type&& task, + ready_queue_type&, + team_scheduler_info_type const& info + ) { + KOKKOS_EXPECTS(info.team_association != team_scheduler_info_type::NoAssociatedTeam); + + this->vla_value_at(info.team_association).do_handle_failed_insertion( + std::move(task) + ); + } +}; + + +} /* namespace Impl */ +} /* namespace Kokkos */ + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ +#endif /* #ifndef KOKKOS_IMPL_MULTIPLETASKQUEUE_HPP */ + diff --git a/lib/kokkos/core/src/impl/Kokkos_OptionalRef.hpp b/lib/kokkos/core/src/impl/Kokkos_OptionalRef.hpp new file mode 100644 index 0000000000..bf83d1831c --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_OptionalRef.hpp @@ -0,0 +1,242 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +// Experimental unified task-data parallel manycore LDRD + +#ifndef KOKKOS_IMPL_OPTIONALREF_HPP +#define KOKKOS_IMPL_OPTIONALREF_HPP + +#include + +#include + +#include +#include + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- +namespace Kokkos { +namespace Impl { + +struct InPlaceTag { }; + +template +struct OptionalRef { +private: + + ObservingRawPtr m_value = nullptr; + +public: + + using value_type = T; + + KOKKOS_INLINE_FUNCTION + OptionalRef() = default; + + KOKKOS_INLINE_FUNCTION + OptionalRef(OptionalRef const&) = default; + + KOKKOS_INLINE_FUNCTION + OptionalRef(OptionalRef&&) = default; + + KOKKOS_INLINE_FUNCTION + OptionalRef& operator=(OptionalRef const&) = default; + + KOKKOS_INLINE_FUNCTION + // Can't return a reference to volatile OptionalRef, since GCC issues a warning about + // reference to volatile not accessing the underlying value + void + operator=(OptionalRef const volatile& other) volatile noexcept + { + m_value = other.m_value; + } + + KOKKOS_INLINE_FUNCTION + OptionalRef& operator=(OptionalRef&&) = default; + + KOKKOS_INLINE_FUNCTION + ~OptionalRef() = default; + + KOKKOS_INLINE_FUNCTION + explicit OptionalRef(T& arg_value) : m_value(&arg_value) { } + + KOKKOS_INLINE_FUNCTION + explicit OptionalRef(std::nullptr_t) : m_value(nullptr) { } + + KOKKOS_INLINE_FUNCTION + OptionalRef& operator=(T& arg_value) { m_value = &arg_value; return *this; } + + KOKKOS_INLINE_FUNCTION + OptionalRef& operator=(std::nullptr_t) { m_value = nullptr; return *this; } + + //---------------------------------------- + + KOKKOS_INLINE_FUNCTION + OptionalRef::type> + as_volatile() volatile noexcept { + return + OptionalRef::type>(*(*this)); + } + + KOKKOS_INLINE_FUNCTION + OptionalRef::type>::type> + as_volatile() const volatile noexcept { + return + OptionalRef::type>::type>(*(*this)); + } + + + //---------------------------------------- + + KOKKOS_INLINE_FUNCTION + T& operator*() & { + KOKKOS_EXPECTS(this->has_value()); + return *m_value; + } + + KOKKOS_INLINE_FUNCTION + T const& operator*() const & { + KOKKOS_EXPECTS(this->has_value()); + return *m_value; + } + + KOKKOS_INLINE_FUNCTION + T volatile& operator*() volatile & { + KOKKOS_EXPECTS(this->has_value()); + return *m_value; + } + + KOKKOS_INLINE_FUNCTION + T const volatile& operator*() const volatile & { + KOKKOS_EXPECTS(this->has_value()); + return *m_value; + } + + KOKKOS_INLINE_FUNCTION + T&& operator*() && { + KOKKOS_EXPECTS(this->has_value()); + return std::move(*m_value); + } + + KOKKOS_INLINE_FUNCTION + T* operator->() { + KOKKOS_EXPECTS(this->has_value()); + return m_value; + } + + KOKKOS_INLINE_FUNCTION + T const* operator->() const { + KOKKOS_EXPECTS(this->has_value()); + return m_value; + } + + KOKKOS_INLINE_FUNCTION + T volatile* operator->() volatile { + KOKKOS_EXPECTS(this->has_value()); + return m_value; + } + + KOKKOS_INLINE_FUNCTION + T const volatile* operator->() const volatile { + KOKKOS_EXPECTS(this->has_value()); + return m_value; + } + + KOKKOS_INLINE_FUNCTION + T* get() { + return m_value; + } + + KOKKOS_INLINE_FUNCTION + T const* get() const { + return m_value; + } + + KOKKOS_INLINE_FUNCTION + T volatile* get() volatile { + return m_value; + } + + KOKKOS_INLINE_FUNCTION + T const volatile* get() const volatile { + return m_value; + } + + //---------------------------------------- + + KOKKOS_INLINE_FUNCTION + operator bool() { return m_value != nullptr; } + + KOKKOS_INLINE_FUNCTION + operator bool() const { return m_value != nullptr; } + + KOKKOS_INLINE_FUNCTION + operator bool() volatile { return m_value != nullptr; } + + KOKKOS_INLINE_FUNCTION + operator bool() const volatile { return m_value != nullptr; } + + KOKKOS_INLINE_FUNCTION + bool has_value() { return m_value != nullptr; } + + KOKKOS_INLINE_FUNCTION + bool has_value() const { return m_value != nullptr; } + + KOKKOS_INLINE_FUNCTION + bool has_value() volatile { return m_value != nullptr; } + + KOKKOS_INLINE_FUNCTION + bool has_value() const volatile { return m_value != nullptr; } + +}; + +} // end namespace Impl +} // end namespace Kokkos + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + + + +#endif /* #ifndef KOKKOS_IMPL_OPTIONALREF_HPP */ + diff --git a/lib/kokkos/core/src/impl/Kokkos_Serial_Task.cpp b/lib/kokkos/core/src/impl/Kokkos_Serial_Task.cpp index d84a854622..687a0e9c37 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Serial_Task.cpp +++ b/lib/kokkos/core/src/impl/Kokkos_Serial_Task.cpp @@ -55,104 +55,7 @@ namespace Kokkos { namespace Impl { -template class TaskQueue< Kokkos::Serial > ; - -void TaskQueueSpecialization< Kokkos::Serial >::execute - ( TaskQueue< Kokkos::Serial > * const queue ) -{ - using exec_space = Kokkos::Serial ; - using tqs_queue_type = TaskQueue< exec_space > ; - using task_root_type = TaskBase< void , void , void > ; - using Member = Impl::HostThreadTeamMember< exec_space > ; - - task_root_type * const end = (task_root_type *) task_root_type::EndTag ; - - // Set default buffers - serial_resize_thread_team_data( 0 /* global reduce buffer */ - , 512 /* team reduce buffer */ - , 0 /* team shared buffer */ - , 0 /* thread local buffer */ - ); - - Impl::HostThreadTeamData * const data = Impl::serial_get_thread_team_data(); - - Member exec( *data ); - - // Loop until all queues are empty - while ( 0 < queue->m_ready_count ) { - - task_root_type * task = end ; - - for ( int i = 0 ; i < tqs_queue_type::NumQueue && end == task ; ++i ) { - for ( int j = 0 ; j < 2 && end == task ; ++j ) { - task = tqs_queue_type::pop_ready_task( & queue->m_ready[i][j] ); - } - } - - if ( end != task ) { - - // pop_ready_task resulted in lock == task->m_next - // In the executing state - - (*task->m_apply)( task , & exec ); - -#if 0 - printf( "TaskQueue::executed: 0x%lx { 0x%lx 0x%lx %d %d %d }\n" - , uintptr_t(task) - , uintptr_t(task->m_wait) - , uintptr_t(task->m_next) - , task->m_task_type - , task->m_priority - , task->m_ref_count ); -#endif - - // If a respawn then re-enqueue otherwise the task is complete - // and all tasks waiting on this task are updated. - queue->complete( task ); - } - else if ( 0 != queue->m_ready_count ) { - Kokkos::abort("TaskQueue::execute ERROR: ready_count"); - } - } -} - -void TaskQueueSpecialization< Kokkos::Serial > :: - iff_single_thread_recursive_execute( - TaskQueue< Kokkos::Serial > * const queue ) -{ - using exec_space = Kokkos::Serial ; - using tqs_queue_type = TaskQueue< exec_space > ; - using task_root_type = TaskBase< void , void , void > ; - using Member = Impl::HostThreadTeamMember< exec_space > ; - - task_root_type * const end = (task_root_type *) task_root_type::EndTag ; - - Impl::HostThreadTeamData * const data = Impl::serial_get_thread_team_data(); - - Member exec( *data ); - - // Loop until no runnable task - - task_root_type * task = end ; - - do { - - task = end ; - - for ( int i = 0 ; i < tqs_queue_type::NumQueue && end == task ; ++i ) { - for ( int j = 0 ; j < 2 && end == task ; ++j ) { - task = tqs_queue_type::pop_ready_task( & queue->m_ready[i][j] ); - } - } - - if ( end == task ) break ; - - (*task->m_apply)( task , & exec ); - - queue->complete( task ); - - } while(1); -} +template class TaskQueue; }} /* namespace Kokkos::Impl */ diff --git a/lib/kokkos/core/src/impl/Kokkos_Serial_Task.hpp b/lib/kokkos/core/src/impl/Kokkos_Serial_Task.hpp index 2fec5dfb89..c379a12fb1 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Serial_Task.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Serial_Task.hpp @@ -47,7 +47,11 @@ #include #if defined( KOKKOS_ENABLE_TASKDAG ) +#include + #include +#include +#include //---------------------------------------------------------------------------- //---------------------------------------------------------------------------- @@ -55,32 +59,217 @@ namespace Kokkos { namespace Impl { -//---------------------------------------------------------------------------- - -template<> -class TaskQueueSpecialization< Kokkos::Serial > +template +class TaskQueueSpecialization< + SimpleTaskScheduler +> { public: - using execution_space = Kokkos::Serial ; - using memory_space = Kokkos::HostSpace ; - using queue_type = Kokkos::Impl::TaskQueue< execution_space > ; - using task_base_type = Kokkos::Impl::TaskBase< void , void , void > ; - using member_type = Kokkos::Impl::HostThreadTeamMember< execution_space > ; + // Note: Scheduler may be an incomplete type at class scope (but not inside + // of the methods, obviously) + + using execution_space = Kokkos::Serial; + using memory_space = Kokkos::HostSpace; + using scheduler_type = SimpleTaskScheduler; + using member_type = TaskTeamMemberAdapter< + HostThreadTeamMember, scheduler_type + >; static - void iff_single_thread_recursive_execute( queue_type * const ); + void execute(scheduler_type const& scheduler) + { + using task_base_type = typename scheduler_type::task_base_type; - static - void execute( queue_type * const ); + // Set default buffers + serial_resize_thread_team_data( + 0, /* global reduce buffer */ + 512, /* team reduce buffer */ + 0, /* team shared buffer */ + 0 /* thread local buffer */ + ); - template< typename TaskType > - static - typename TaskType::function_type - get_function_pointer() { return TaskType::apply ; } + Impl::HostThreadTeamData& self = *Impl::serial_get_thread_team_data(); + + auto& queue = scheduler.queue(); + auto team_scheduler = scheduler.get_team_scheduler(0); + + member_type member(scheduler, self); + + auto current_task = OptionalRef(nullptr); + + while(not queue.is_done()) { + + // Each team lead attempts to acquire either a thread team task + // or a single thread task for the team. + + // pop a task off + current_task = queue.pop_ready_task(team_scheduler.team_scheduler_info()); + + // run the task + if(current_task) { + current_task->as_runnable_task().run(member); + // Respawns are handled in the complete function + queue.complete( + (*std::move(current_task)).as_runnable_task(), + team_scheduler.team_scheduler_info() + ); + } + + } + + } + + static constexpr uint32_t + get_max_team_count(execution_space const&) noexcept + { + return 1; + } + + template + static void + get_function_pointer( + typename TaskType::function_type& ptr, + typename TaskType::destroy_type& dtor + ) + { + ptr = TaskType::apply; + dtor = TaskType::destroy; + } }; -extern template class TaskQueue< Kokkos::Serial > ; +//---------------------------------------------------------------------------- + +template +class TaskQueueSpecializationConstrained< + Scheduler, + typename std::enable_if< + std::is_same::value + >::type +> +{ +public: + + // Note: Scheduler may be an incomplete type at class scope (but not inside + // of the methods, obviously) + + using execution_space = Kokkos::Serial; + using memory_space = Kokkos::HostSpace; + using scheduler_type = Scheduler; + using member_type = TaskTeamMemberAdapter< + HostThreadTeamMember, scheduler_type + >; + + static + void iff_single_thread_recursive_execute(scheduler_type const& scheduler) { + using task_base_type = TaskBase; + using queue_type = typename scheduler_type::queue_type; + + task_base_type * const end = (task_base_type *) task_base_type::EndTag ; + + Impl::HostThreadTeamData * const data = Impl::serial_get_thread_team_data(); + + member_type exec( scheduler, *data ); + + // Loop until no runnable task + + task_base_type * task = end ; + + auto* const queue = scheduler.m_queue; + + do { + + task = end ; + + for ( int i = 0 ; i < queue_type::NumQueue && end == task ; ++i ) { + for ( int j = 0 ; j < 2 && end == task ; ++j ) { + task = queue_type::pop_ready_task( & queue->m_ready[i][j] ); + } + } + + if ( end == task ) break ; + + (*task->m_apply)( task , & exec ); + + queue->complete( task ); + + } while(1); + + } + + static + void execute(scheduler_type const& scheduler) + { + using task_base_type = TaskBase; + using queue_type = typename scheduler_type::queue_type; + + task_base_type * const end = (task_base_type *) task_base_type::EndTag ; + + // Set default buffers + serial_resize_thread_team_data( + 0, /* global reduce buffer */ + 512, /* team reduce buffer */ + 0, /* team shared buffer */ + 0 /* thread local buffer */ + ); + + auto* const queue = scheduler.m_queue; + + Impl::HostThreadTeamData * const data = Impl::serial_get_thread_team_data(); + + member_type exec( scheduler, *data ); + + // Loop until all queues are empty + while ( 0 < queue->m_ready_count ) { + + task_base_type * task = end ; + + for ( int i = 0 ; i < queue_type::NumQueue && end == task ; ++i ) { + for ( int j = 0 ; j < 2 && end == task ; ++j ) { + task = queue_type::pop_ready_task( & queue->m_ready[i][j] ); + } + } + + if ( end != task ) { + + // pop_ready_task resulted in lock == task->m_next + // In the executing state + + (*task->m_apply)( task , & exec ); + +#if 0 + printf( "TaskQueue::executed: 0x%lx { 0x%lx 0x%lx %d %d %d }\n" + , uintptr_t(task) + , uintptr_t(task->m_wait) + , uintptr_t(task->m_next) + , task->m_task_type + , task->m_priority + , task->m_ref_count ); +#endif + + // If a respawn then re-enqueue otherwise the task is complete + // and all tasks waiting on this task are updated. + queue->complete( task ); + } + else if ( 0 != queue->m_ready_count ) { + Kokkos::abort("TaskQueue::execute ERROR: ready_count"); + } + } + } + + template + static void + get_function_pointer( + typename TaskType::function_type& ptr, + typename TaskType::destroy_type& dtor + ) + { + ptr = TaskType::apply; + dtor = TaskType::destroy; + } +}; + +extern template class TaskQueue< Kokkos::Serial, typename Kokkos::Serial::memory_space > ; }} /* namespace Kokkos::Impl */ diff --git a/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp b/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp index 658f1db06b..77eb69d081 100644 --- a/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp +++ b/lib/kokkos/core/src/impl/Kokkos_SharedAlloc.cpp @@ -48,11 +48,11 @@ namespace Impl { __thread int SharedAllocationRecord::t_tracking_enabled = 1; +#ifdef KOKKOS_DEBUG bool SharedAllocationRecord< void , void >:: is_sane( SharedAllocationRecord< void , void > * arg_record ) { -#ifdef KOKKOS_DEBUG SharedAllocationRecord * const root = arg_record ? arg_record->m_root : 0 ; bool ok = root != 0 && root->use_count() == 0 ; @@ -102,16 +102,23 @@ is_sane( SharedAllocationRecord< void , void > * arg_record ) } } return ok ; -#else - Kokkos::Impl::throw_runtime_exception("Kokkos::Impl::SharedAllocationRecord::is_sane only works with KOKKOS_DEBUG enabled"); - return false ; -#endif } +#else + +bool +SharedAllocationRecord< void , void >:: +is_sane( SharedAllocationRecord< void , void > * ) +{ + Kokkos::Impl::throw_runtime_exception("Kokkos::Impl::SharedAllocationRecord::is_sane only works with KOKKOS_DEBUG enabled"); + return false ; +} +#endif //#ifdef KOKKOS_DEBUG + +#ifdef KOKKOS_DEBUG SharedAllocationRecord * SharedAllocationRecord::find( SharedAllocationRecord * const arg_root , void * const arg_data_ptr ) { -#ifdef KOKKOS_DEBUG SharedAllocationRecord * root_next = 0 ; static constexpr SharedAllocationRecord * zero = nullptr; @@ -130,11 +137,15 @@ SharedAllocationRecord::find( SharedAllocationRecord * con Kokkos::Impl::throw_runtime_exception("Kokkos::Impl::SharedAllocationRecord failed locking/unlocking"); } return r ; +} #else +SharedAllocationRecord * +SharedAllocationRecord::find( SharedAllocationRecord * const , void * const ) +{ Kokkos::Impl::throw_runtime_exception("Kokkos::Impl::SharedAllocationRecord::find only works with KOKKOS_DEBUG enabled"); return nullptr; -#endif } +#endif /**\brief Construct and insert into 'arg_root' tracking set. @@ -271,6 +282,7 @@ decrement( SharedAllocationRecord< void , void > * arg_record ) return arg_record ; } +#ifdef KOKKOS_DEBUG void SharedAllocationRecord< void , void >:: print_host_accessible_records( std::ostream & s @@ -278,7 +290,6 @@ print_host_accessible_records( std::ostream & s , const SharedAllocationRecord * const root , const bool detail ) { -#ifdef KOKKOS_DEBUG const SharedAllocationRecord< void , void > * r = root ; char buffer[256] ; @@ -339,12 +350,20 @@ print_host_accessible_records( std::ostream & s r = r->m_next ; } while ( r != root ); } +} #else +void +SharedAllocationRecord< void , void >:: +print_host_accessible_records( std::ostream & + , const char * const + , const SharedAllocationRecord * const + , const bool ) +{ Kokkos::Impl::throw_runtime_exception( "Kokkos::Impl::SharedAllocationRecord::print_host_accessible_records" " only works with KOKKOS_DEBUG enabled"); -#endif } +#endif } /* namespace Impl */ } /* namespace Kokkos */ diff --git a/lib/kokkos/core/src/impl/Kokkos_SimpleTaskScheduler.hpp b/lib/kokkos/core/src/impl/Kokkos_SimpleTaskScheduler.hpp new file mode 100644 index 0000000000..c2dbc96814 --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_SimpleTaskScheduler.hpp @@ -0,0 +1,646 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_SIMPLETASKSCHEDULER_HPP +#define KOKKOS_SIMPLETASKSCHEDULER_HPP + +//---------------------------------------------------------------------------- + +#include +#if defined( KOKKOS_ENABLE_TASKDAG ) + +#include +#include +//---------------------------------------------------------------------------- + +#include +#include + +#include +#include +#include +#include +#include +#include +#include +#include + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { + +namespace Impl { + +// TODO @tasking @cleanup move this +template +struct DefaultDestroy { + T* managed_object; + KOKKOS_FUNCTION + void destroy_shared_allocation() { + managed_object->~T(); + } +}; + + +template +class ExecutionSpaceInstanceStorage + : private NoUniqueAddressMemberEmulation +{ +private: + + using base_t = NoUniqueAddressMemberEmulation; + +protected: + + constexpr explicit + ExecutionSpaceInstanceStorage() + : base_t() + { } + + KOKKOS_INLINE_FUNCTION + constexpr explicit + ExecutionSpaceInstanceStorage(ExecutionSpace const& arg_execution_space) + : base_t(arg_execution_space) + { } + + KOKKOS_INLINE_FUNCTION + constexpr explicit + ExecutionSpaceInstanceStorage(ExecutionSpace&& arg_execution_space) + : base_t(std::move(arg_execution_space)) + { } + + KOKKOS_INLINE_FUNCTION + ExecutionSpace& execution_space_instance() & + { + return this->no_unique_address_data_member(); + } + + KOKKOS_INLINE_FUNCTION + ExecutionSpace const& execution_space_instance() const & + { + return this->no_unique_address_data_member(); + } + + KOKKOS_INLINE_FUNCTION + ExecutionSpace&& execution_space_instance() && + { + return std::move(*this).no_unique_address_data_member(); + } +}; + + +template +class MemorySpaceInstanceStorage + : private NoUniqueAddressMemberEmulation +{ +private: + + using base_t = NoUniqueAddressMemberEmulation; + +protected: + + MemorySpaceInstanceStorage() + : base_t() + { } + + KOKKOS_INLINE_FUNCTION + MemorySpaceInstanceStorage(MemorySpace const& arg_memory_space) + : base_t(arg_memory_space) + { } + + KOKKOS_INLINE_FUNCTION + constexpr explicit + MemorySpaceInstanceStorage(MemorySpace&& arg_memory_space) + : base_t(arg_memory_space) + { } + + KOKKOS_INLINE_FUNCTION + MemorySpace& memory_space_instance() & + { + return this->no_unique_address_data_member(); + } + + KOKKOS_INLINE_FUNCTION + MemorySpace const& memory_space_instance() const & + { + return this->no_unique_address_data_member(); + } + + KOKKOS_INLINE_FUNCTION + MemorySpace&& memory_space_instance() && + { + return std::move(*this).no_unique_address_data_member(); + } +}; + +} // end namespace Impl + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +template + // requires ExecutionSpace && TaskQueue +class SimpleTaskScheduler + : public Impl::TaskSchedulerBase, + private Impl::ExecutionSpaceInstanceStorage, + private Impl::MemorySpaceInstanceStorage, + private Impl::NoUniqueAddressMemberEmulation +{ +public: + // TODO @tasking @generalization (maybe?) don't force QueueType to be complete here + + using scheduler_type = SimpleTaskScheduler; // tag as scheduler concept + using execution_space = ExecSpace; + using task_queue_type = QueueType; + using memory_space = typename task_queue_type::memory_space; + using memory_pool = typename task_queue_type::memory_pool; + + using team_scheduler_info_type = typename task_queue_type::team_scheduler_info_type; + using task_scheduling_info_type = typename task_queue_type::task_scheduling_info_type; + using specialization = Impl::TaskQueueSpecialization; + using member_type = typename specialization::member_type; + + template + using runnable_task_type = typename QueueType::template runnable_task_type; + + using task_base_type = typename task_queue_type::task_base_type; + using runnable_task_base_type = typename task_queue_type::runnable_task_base_type; + + using task_queue_traits = typename QueueType::task_queue_traits; + + template + using future_type = Kokkos::BasicFuture; + template + using future_type_for_functor = future_type; + +private: + + template + friend class BasicFuture; + + using track_type = Kokkos::Impl::SharedAllocationTracker; + using execution_space_storage = Impl::ExecutionSpaceInstanceStorage; + using memory_space_storage = Impl::MemorySpaceInstanceStorage; + using team_scheduler_info_storage = Impl::NoUniqueAddressMemberEmulation; + + track_type m_track; + task_queue_type* m_queue = nullptr; + + KOKKOS_INLINE_FUNCTION + static constexpr task_base_type* _get_task_ptr(std::nullptr_t) { return nullptr; } + + template + KOKKOS_INLINE_FUNCTION + static constexpr task_base_type* _get_task_ptr(future_type&& f) + { + return f.m_task; + } + + template < + int TaskEnum, + class DepTaskType, + class FunctorType + > + KOKKOS_FUNCTION + future_type_for_functor::type> + _spawn_impl( + DepTaskType arg_predecessor_task, + TaskPriority arg_priority, + typename runnable_task_base_type::function_type apply_function_ptr, + typename runnable_task_base_type::destroy_type destroy_function_ptr, + FunctorType&& functor + ) + { + KOKKOS_EXPECTS(m_queue != nullptr); + + using functor_future_type = future_type_for_functor::type>; + using task_type = typename task_queue_type::template runnable_task_type< + FunctorType, scheduler_type + >; + + // Reference count starts at two: + // +1 for the matching decrement when task is complete + // +1 for the future + auto& runnable_task = *m_queue->template allocate_and_construct( + /* functor = */ std::forward(functor), + /* apply_function_ptr = */ apply_function_ptr, + /* task_type = */ static_cast(TaskEnum), + /* priority = */ arg_priority, + /* queue_base = */ m_queue, + /* initial_reference_count = */ 2 + ); + + if(arg_predecessor_task != nullptr) { + m_queue->initialize_scheduling_info_from_predecessor( + runnable_task, *arg_predecessor_task + ); + runnable_task.set_predecessor(*arg_predecessor_task); + arg_predecessor_task->decrement_and_check_reference_count(); + } + else { + m_queue->initialize_scheduling_info_from_team_scheduler_info( + runnable_task, team_scheduler_info() + ); + } + + auto rv = functor_future_type(&runnable_task); + + Kokkos::memory_fence(); // fence to ensure dependent stores are visible + + m_queue->schedule_runnable( + std::move(runnable_task), + team_scheduler_info() + ); + // note that task may be already completed even here, so don't touch it again + + return rv; + } + + +public: + + //---------------------------------------------------------------------------- + // {{{2 + + SimpleTaskScheduler() = default; + + explicit + SimpleTaskScheduler( + execution_space const& arg_execution_space, + memory_space const& arg_memory_space, + memory_pool const& arg_memory_pool + ) : execution_space_storage(arg_execution_space), + memory_space_storage(arg_memory_space) + { + // Ask the task queue how much space it needs (usually will just be + // sizeof(task_queue_type), but some queues may need additional storage + // dependent on runtime conditions or properties of the execution space) + auto const allocation_size = task_queue_type::task_queue_allocation_size( + arg_execution_space, + arg_memory_space, + arg_memory_pool + ); + + // TODO @tasking @generalization DSH better encapsulation of the SharedAllocationRecord pattern + using record_type = Impl::SharedAllocationRecord< + memory_space, Impl::DefaultDestroy + >; + + // Allocate space for the task queue + auto* record = record_type::allocate( + memory_space(), "TaskQueue", allocation_size + ); + m_queue = new (record->data()) task_queue_type( + arg_execution_space, + arg_memory_space, + arg_memory_pool + ); + record->m_destroy.managed_object = m_queue; + m_track.assign_allocated_record_to_uninitialized(record); + } + + explicit + SimpleTaskScheduler( + execution_space const& arg_execution_space, + memory_pool const& pool + ) : SimpleTaskScheduler(arg_execution_space, memory_space{}, pool) + { /* forwarding ctor, must be empty */ } + + explicit + SimpleTaskScheduler(memory_pool const& pool) + : SimpleTaskScheduler(execution_space{}, memory_space{}, pool) + { /* forwarding ctor, must be empty */ } + + SimpleTaskScheduler( + memory_space const & arg_memory_space, + size_t const mempool_capacity, + unsigned const mempool_min_block_size, // = 1u << 6 + unsigned const mempool_max_block_size, // = 1u << 10 + unsigned const mempool_superblock_size // = 1u << 12 + ) : SimpleTaskScheduler( + execution_space{}, + arg_memory_space, + memory_pool( + arg_memory_space, mempool_capacity, mempool_min_block_size, + mempool_max_block_size, mempool_superblock_size + ) + ) + { /* forwarding ctor, must be empty */ } + + // end Constructors, destructor, and assignment }}}2 + //---------------------------------------------------------------------------- + + // Note that this is an expression of shallow constness + KOKKOS_INLINE_FUNCTION + task_queue_type& queue() const + { + KOKKOS_EXPECTS(m_queue != nullptr); + return *m_queue; + } + + KOKKOS_INLINE_FUNCTION + SimpleTaskScheduler + get_team_scheduler(int rank_in_league) const noexcept + { + KOKKOS_EXPECTS(m_queue != nullptr); + auto rv = SimpleTaskScheduler{ *this }; + rv.team_scheduler_info() = m_queue->initial_team_scheduler_info(rank_in_league); + return rv; + } + + KOKKOS_INLINE_FUNCTION + execution_space const& get_execution_space() const { return this->execution_space_instance(); } + + KOKKOS_INLINE_FUNCTION + team_scheduler_info_type& team_scheduler_info() & + { + return this->team_scheduler_info_storage::no_unique_address_data_member(); + } + + KOKKOS_INLINE_FUNCTION + team_scheduler_info_type const& team_scheduler_info() const & + { + return this->team_scheduler_info_storage::no_unique_address_data_member(); + } + + //---------------------------------------------------------------------------- + + #ifdef KOKKOS_ENABLE_DEPRECATED_CODE + // For backwards compatibility purposes only + KOKKOS_DEPRECATED + KOKKOS_INLINE_FUNCTION + memory_pool* + memory() const noexcept KOKKOS_DEPRECATED_TRAILING_ATTRIBUTE + { + if(m_queue != nullptr) return &(m_queue->get_memory_pool()); + else return nullptr; + } + #endif + + //---------------------------------------------------------------------------- + + template + KOKKOS_FUNCTION + static + Kokkos::BasicFuture + spawn( + Impl::TaskPolicyWithScheduler&& arg_policy, + typename runnable_task_base_type::function_type arg_function, + typename runnable_task_base_type::destroy_type arg_destroy, + FunctorType&& arg_functor + ) + { + return std::move(arg_policy.scheduler()).template _spawn_impl( + _get_task_ptr(std::move(arg_policy.predecessor())), + arg_policy.priority(), + arg_function, + arg_destroy, + std::forward(arg_functor) + ); + } + + template + KOKKOS_FUNCTION + Kokkos::BasicFuture + spawn( + Impl::TaskPolicyWithPredecessor&& arg_policy, + FunctorType&& arg_functor + ) + { + static_assert( + std::is_same::value, + "Can't create a task policy from a scheduler and a future from a different scheduler" + ); + + using task_type = runnable_task_type; + typename task_type::function_type const ptr = task_type::apply; + typename task_type::destroy_type const dtor = task_type::destroy; + + return _spawn_impl( + std::move(arg_policy).predecessor().m_task, + arg_policy.priority(), + ptr, dtor, + std::forward(arg_functor) + ); + } + + template + KOKKOS_FUNCTION + static void + respawn( + FunctorType* functor, + BasicFuture const& predecessor, + TaskPriority priority = TaskPriority::Regular + ) { + using task_type = typename task_queue_type::template runnable_task_type< + FunctorType, scheduler_type + >; + + auto& task = *static_cast(functor); + + KOKKOS_EXPECTS(!task.get_respawn_flag()); + + task.set_priority(priority); + task.set_predecessor(*predecessor.m_task); + task.set_respawn_flag(true); + } + + template + KOKKOS_FUNCTION + static void + respawn( + FunctorType* functor, + scheduler_type const&, + TaskPriority priority = TaskPriority::Regular + ) { + using task_type = typename task_queue_type::template runnable_task_type< + FunctorType, scheduler_type + >; + + auto& task = *static_cast(functor); + + KOKKOS_EXPECTS(!task.get_respawn_flag()); + + task.set_priority(priority); + KOKKOS_ASSERT(not task.has_predecessor()); + task.set_respawn_flag(true); + } + + + template + KOKKOS_FUNCTION + future_type + when_all(BasicFuture const predecessors[], int n_predecessors) { + + // TODO @tasking @generalization DSH propagate scheduling info + + using task_type = typename task_queue_type::aggregate_task_type; + + future_type rv; + + if(n_predecessors > 0) { + task_queue_type* queue_ptr = nullptr; + + // Loop over the predecessors to find the queue and increment the reference + // counts + for(int i_pred = 0; i_pred < n_predecessors; ++i_pred) { + + auto* predecessor_task_ptr = predecessors[i_pred].m_task; + + if(predecessor_task_ptr != nullptr) { + // TODO @tasking @cleanup DSH figure out when this is allowed to be nullptr (if at all anymore) + + // Increment reference count to track subsequent assignment. + // TODO @tasking @optimization DSH figure out if this reference count increment is necessary + predecessor_task_ptr->increment_reference_count(); + + // TODO @tasking @cleanup DSH we should just set a boolean here instead to make this more readable + queue_ptr = m_queue; + } + + } // end loop over predecessors + + // This only represents a non-ready future if at least one of the predecessors + // has a task (and thus, a queue) + if(queue_ptr != nullptr) { + auto& q = *queue_ptr; + + auto* aggregate_task_ptr = q.template allocate_and_construct_with_vla_emulation< + task_type, task_base_type* + >( + /* n_vla_entries = */ n_predecessors, + /* aggregate_predecessor_count = */ n_predecessors, + /* queue_base = */ &q, + /* initial_reference_count = */ 2 + ); + + rv = future_type(aggregate_task_ptr); + + for(int i_pred = 0; i_pred < n_predecessors; ++i_pred) { + aggregate_task_ptr->vla_value_at(i_pred) = predecessors[i_pred].m_task; + } + + Kokkos::memory_fence(); // we're touching very questionable memory, so be sure to fence + + q.schedule_aggregate(std::move(*aggregate_task_ptr), team_scheduler_info()); + // the aggregate may be processed at any time, so don't touch it after this + } + } + + return rv; + } + + template + KOKKOS_FUNCTION + future_type + when_all(int n_calls, F&& func) + { + // TODO @tasking @generalization DSH propagate scheduling info? + + // later this should be std::invoke_result_t + using generated_type = decltype(func(0)); + using task_type = typename task_queue_type::aggregate_task_type; + + static_assert( + is_future::value, + "when_all function must return a Kokkos future (an instance of Kokkos::BasicFuture)" + ); + static_assert( + std::is_base_of::value, + "when_all function must return a Kokkos::BasicFuture of a compatible scheduler type" + ); + + auto* aggregate_task = m_queue->template allocate_and_construct_with_vla_emulation< + task_type, task_base_type* + >( + /* n_vla_entries = */ n_calls, + /* aggregate_predecessor_count = */ n_calls, + /* queue_base = */ m_queue, + /* initial_reference_count = */ 2 + ); + + auto rv = future_type(aggregate_task); + + for(int i_call = 0; i_call < n_calls; ++i_call) { + + auto generated_future = func(i_call); + + if(generated_future.m_task != nullptr) { + generated_future.m_task->increment_reference_count(); + aggregate_task->vla_value_at(i_call) = generated_future.m_task; + + KOKKOS_ASSERT(m_queue == generated_future.m_task->ready_queue_base_ptr() + && "Queue mismatch in when_all" + ); + } + + } + + Kokkos::memory_fence(); + + m_queue->schedule_aggregate(std::move(*aggregate_task), team_scheduler_info()); + // This could complete at any moment, so don't touch anything after this + + return rv; + } + +}; + + +template +inline +void wait(SimpleTaskScheduler const& scheduler) +{ + using scheduler_type = SimpleTaskScheduler; + scheduler_type::specialization::execute(scheduler); +} + +} // namespace Kokkos + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ + +#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ +#endif /* #ifndef KOKKOS_SIMPLETASKSCHEDULER_HPP */ + diff --git a/lib/kokkos/core/src/impl/Kokkos_SingleTaskQueue.hpp b/lib/kokkos/core/src/impl/Kokkos_SingleTaskQueue.hpp new file mode 100644 index 0000000000..d73028eb5b --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_SingleTaskQueue.hpp @@ -0,0 +1,207 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_IMPL_SINGLETASKQUEUE_HPP +#define KOKKOS_IMPL_SINGLETASKQUEUE_HPP + +#include +#if defined( KOKKOS_ENABLE_TASKDAG ) + + +#include +#include + +#include + +#include +#include + +#include +#include +#include +#include +#include +#include + +#include +#include +#include + + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +template < + class ExecSpace, + class MemorySpace, + class TaskQueueTraits, + class MemoryPool +> +class SingleTaskQueue + : public TaskQueueMemoryManager, + public TaskQueueCommonMixin> +{ +private: + + using base_t = TaskQueueMemoryManager; + using common_mixin_t = TaskQueueCommonMixin; + + struct EmptyTeamSchedulerInfo { }; + struct EmptyTaskSchedulingInfo { }; + +public: + + using task_queue_type = SingleTaskQueue; // mark as task_queue concept + using task_queue_traits = TaskQueueTraits; + using task_base_type = TaskNode; + using ready_queue_type = typename TaskQueueTraits::template ready_queue_type; + + using team_scheduler_info_type = EmptyTeamSchedulerInfo; + using task_scheduling_info_type = EmptyTaskSchedulingInfo; + + using runnable_task_base_type = RunnableTaskBase; + + template + // requires TaskScheduler && TaskFunctor + using runnable_task_type = RunnableTask< + task_queue_traits, Scheduler, typename Functor::value_type, Functor + >; + + using aggregate_task_type = AggregateTask; + + // Number of allowed priorities + static constexpr int NumQueue = 3; + +private: + + ready_queue_type m_ready_queues[NumQueue][2]; + +public: + + //---------------------------------------------------------------------------- + // {{{2 + + SingleTaskQueue() = delete; + SingleTaskQueue(SingleTaskQueue const&) = delete; + SingleTaskQueue(SingleTaskQueue&&) = delete; + SingleTaskQueue& operator=(SingleTaskQueue const&) = delete; + SingleTaskQueue& operator=(SingleTaskQueue&&) = delete; + + explicit + SingleTaskQueue( + typename base_t::execution_space const&, + typename base_t::memory_space const&, + typename base_t::memory_pool const& arg_memory_pool + ) + : base_t(arg_memory_pool) + { } + + ~SingleTaskQueue() { + for(int i_priority = 0; i_priority < NumQueue; ++i_priority) { + KOKKOS_EXPECTS(m_ready_queues[i_priority][TaskTeam].empty()); + KOKKOS_EXPECTS(m_ready_queues[i_priority][TaskSingle].empty()); + } + } + + // end Constructors, destructors, and assignment }}}2 + //---------------------------------------------------------------------------- + + KOKKOS_FUNCTION + void + schedule_runnable( + runnable_task_base_type&& task, + team_scheduler_info_type const& info + ) { + this->schedule_runnable_to_queue( + std::move(task), + m_ready_queues[int(task.get_priority())][int(task.get_task_type())], + info + ); + // Task may be enqueued and may be run at any point; don't touch it (hence + // the use of move semantics) + } + + KOKKOS_FUNCTION + OptionalRef + pop_ready_task( + team_scheduler_info_type const& info + ) + { + OptionalRef return_value; + // always loop in order of priority first, then prefer team tasks over single tasks + for(int i_priority = 0; i_priority < NumQueue; ++i_priority) { + + // Check for a team task with this priority + return_value = m_ready_queues[i_priority][TaskTeam].pop(); + if(return_value) return return_value; + + // Check for a single task with this priority + return_value = m_ready_queues[i_priority][TaskSingle].pop(); + if(return_value) return return_value; + + } + // if nothing was found, return a default-constructed (empty) OptionalRef + return return_value; + } + + KOKKOS_INLINE_FUNCTION + constexpr team_scheduler_info_type + initial_team_scheduler_info(int) const noexcept { return { }; } + +}; + +} /* namespace Impl */ +} /* namespace Kokkos */ + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ +#endif /* #ifndef KOKKOS_IMPL_SINGLETASKQUEUE_HPP */ + diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskBase.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskBase.hpp new file mode 100644 index 0000000000..b0c06fb26e --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_TaskBase.hpp @@ -0,0 +1,329 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +// Experimental unified task-data parallel manycore LDRD + +#ifndef KOKKOS_IMPL_TASKBASE_HPP +#define KOKKOS_IMPL_TASKBASE_HPP + +#include +#if defined( KOKKOS_ENABLE_TASKDAG ) + +#include +#include + +#include + +#include +#include +#include + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +/** \brief Base class for task management, access, and execution. + * + * Inheritance structure to allow static_cast from the task root type + * and a task's FunctorType. + * + * // Enable a functor to access the base class + * // and provide memory for result value. + * TaskBase< Space , ResultType , FunctorType > + * : TaskBase< void , void , void > + * , FunctorType + * { ... }; + * Followed by memory allocated for result value. + * + * + * States of a task: + * + * Constructing State, NOT IN a linked list + * m_wait == 0 + * m_next == 0 + * + * Scheduling transition : Constructing -> Waiting + * before: + * m_wait == 0 + * m_next == this task's initial dependence, 0 if none + * after: + * m_wait == EndTag + * m_next == EndTag + * + * Waiting State, IN a linked list + * m_apply != 0 + * m_queue != 0 + * m_ref_count > 0 + * m_wait == head of linked list of tasks waiting on this task + * m_next == next of linked list of tasks + * + * transition : Waiting -> Executing + * before: + * m_next == EndTag + * after:: + * m_next == LockTag + * + * Executing State, NOT IN a linked list + * m_apply != 0 + * m_queue != 0 + * m_ref_count > 0 + * m_wait == head of linked list of tasks waiting on this task + * m_next == LockTag + * + * Respawn transition : Executing -> Executing-Respawn + * before: + * m_next == LockTag + * after: + * m_next == this task's updated dependence, 0 if none + * + * Executing-Respawn State, NOT IN a linked list + * m_apply != 0 + * m_queue != 0 + * m_ref_count > 0 + * m_wait == head of linked list of tasks waiting on this task + * m_next == this task's updated dependence, 0 if none + * + * transition : Executing -> Complete + * before: + * m_wait == head of linked list + * after: + * m_wait == LockTag + * + * Complete State, NOT IN a linked list + * m_wait == LockTag: cannot add dependence (<=> complete) + * m_next == LockTag: not a member of a wait queue + * + */ +class TaskBase +{ +public: + + enum : int16_t { TaskTeam = 0 , TaskSingle = 1 , Aggregate = 2 }; + enum : uintptr_t { LockTag = ~uintptr_t(0) , EndTag = ~uintptr_t(1) }; + + template friend class Kokkos::BasicTaskScheduler ; + + using queue_type = TaskQueueBase; + + using function_type = void(*)( TaskBase * , void * ); + typedef void (* destroy_type) ( TaskBase * ); + + // sizeof(TaskBase) == 48 + + function_type m_apply = nullptr; ///< Apply function pointer + queue_type* m_queue = nullptr; ///< Pointer to the scheduler + TaskBase* m_next = nullptr; ///< next in linked list of ready tasks + TaskBase* m_wait = nullptr; ///< Queue of tasks waiting on this + int32_t m_ref_count = 0; + int32_t m_alloc_size = 0; + int32_t m_dep_count ; ///< Aggregate's number of dependences + int16_t m_task_type ; ///< Type of task + int16_t m_priority ; ///< Priority of runnable task + + TaskBase( TaskBase && ) = delete ; + TaskBase( const TaskBase & ) = delete ; + TaskBase & operator = ( TaskBase && ) = delete ; + TaskBase & operator = ( const TaskBase & ) = delete ; + +#ifdef KOKKOS_CUDA_9_DEFAULTED_BUG_WORKAROUND + KOKKOS_INLINE_FUNCTION ~TaskBase() {}; +#else + KOKKOS_INLINE_FUNCTION ~TaskBase() = default; +#endif + + KOKKOS_INLINE_FUNCTION constexpr + TaskBase() + : m_apply( nullptr ) + , m_queue( nullptr ) + , m_next( nullptr ) + , m_wait( nullptr ) + , m_ref_count( 0 ) + , m_alloc_size( 0 ) + , m_dep_count( 0 ) + , m_task_type( 0 ) + , m_priority( 0 ) + {} + + //---------------------------------------- + + KOKKOS_INLINE_FUNCTION + TaskBase * volatile * aggregate_dependences() volatile + { return reinterpret_cast( this + 1 ); } + + KOKKOS_INLINE_FUNCTION + bool requested_respawn() + { + // This should only be called when a task has finished executing and is + // in the transition to either the complete or executing-respawn state. + TaskBase * const lock = reinterpret_cast< TaskBase * >( LockTag ); + return lock != m_next; + } + + KOKKOS_INLINE_FUNCTION + void add_dependence( TaskBase* dep ) + { + // Precondition: lock == m_next + + TaskBase * const lock = (TaskBase *) LockTag ; + + // Assign dependence to m_next. It will be processed in the subsequent + // call to schedule. Error if the dependence is reset. + if ( lock != Kokkos::atomic_exchange( & m_next, dep ) ) { + Kokkos::abort("TaskScheduler ERROR: resetting task dependence"); + } + + if ( 0 != dep ) { + // The future may be destroyed upon returning from this call + // so increment reference count to track this assignment. + Kokkos::atomic_increment( &(dep->m_ref_count) ); + } + } + + //---------------------------------------- + + KOKKOS_INLINE_FUNCTION + int32_t reference_count() const + { return *((int32_t volatile *)( & m_ref_count )); } + +}; + +static_assert( sizeof(TaskBase) == 48 + , "Verifying expected sizeof(TaskBase)" ); + +} /* namespace Impl */ +} /* namespace Kokkos */ + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +template< class Scheduler, typename ResultType , class FunctorType > +class Task + : public TaskBase, + public FunctorType +{ +public: + + Task() = delete ; + Task( Task && ) = delete ; + Task( const Task & ) = delete ; + Task & operator = ( Task && ) = delete ; + Task & operator = ( const Task & ) = delete ; + + + using root_type = TaskBase; + using functor_type = FunctorType ; + using result_type = ResultType ; + + using specialization = TaskQueueSpecialization ; + using member_type = typename specialization::member_type ; + + KOKKOS_INLINE_FUNCTION + void apply_functor( member_type * const member , void * ) + { this->functor_type::operator()( *member ); } + + template< typename T > + KOKKOS_INLINE_FUNCTION + void apply_functor( member_type * const member + , T * const result ) + { this->functor_type::operator()( *member , *result ); } + + KOKKOS_FUNCTION static + void destroy( root_type * root ) + { + TaskResult::destroy(root); + } + + KOKKOS_FUNCTION static + void apply( root_type * root , void * exec ) + { + Task* const task = static_cast< Task * >( root ); + member_type * const member = reinterpret_cast< member_type * >( exec ); + result_type * const result = TaskResult< result_type >::ptr( task ); + + // Task may be serial or team. + // If team then must synchronize before querying if respawn was requested. + // If team then only one thread calls destructor. + + const bool only_one_thread = +#if defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA) + 0 == threadIdx.x && 0 == threadIdx.y ; +#else + 0 == member->team_rank(); +#endif + + task->apply_functor( member , result ); + + member->team_barrier(); + + if ( only_one_thread && !(task->requested_respawn()) ) { + // Did not respawn, destroy the functor to free memory. + task->functor_type::~functor_type(); + // Cannot destroy and deallocate the task until its dependences + // have been processed. + } + } + + // Constructor for runnable task + KOKKOS_INLINE_FUNCTION constexpr + Task( FunctorType && arg_functor ) + : root_type() , functor_type( std::move(arg_functor) ) + { } + + KOKKOS_INLINE_FUNCTION + ~Task() = delete; +}; + +} /* namespace Impl */ +} /* namespace Kokkos */ + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ +#endif /* #ifndef KOKKOS_IMPL_TASKBASE_HPP */ + diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskNode.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskNode.hpp new file mode 100644 index 0000000000..35f8853f1f --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_TaskNode.hpp @@ -0,0 +1,758 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +// Experimental unified task-data parallel manycore LDRD + +#ifndef KOKKOS_IMPL_TASKNODE_HPP +#define KOKKOS_IMPL_TASKNODE_HPP + +#include +#if defined( KOKKOS_ENABLE_TASKDAG ) + +#include +#include + +#include + +#include +#include +#include +#include +#include + +#include +#include +#include + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +enum TaskType : int16_t { TaskTeam = 0 , TaskSingle = 1 , Aggregate = 2, TaskSpecial = -1 }; + +//============================================================================== + +/** Intrusive base class for things allocated with a Kokkos::MemoryPool + * + * @warning Memory pools assume that the address of this class is the same + * as the address of the most derived type that was allocated to + * have the given size. As a consequence, when interacting with + * multiple inheritance, this must always be the first base class + * of any derived class that uses it! + * @todo Consider inverting inheritance structure to avoid this problem? + * + * @tparam CountType type of integer used to store the allocation size + */ +template +class alignas(void*) PoolAllocatedObjectBase { +public: + + using pool_allocation_size_type = CountType; + +private: + + pool_allocation_size_type m_alloc_size; + +public: + + + KOKKOS_INLINE_FUNCTION + constexpr explicit PoolAllocatedObjectBase(pool_allocation_size_type allocation_size) + : m_alloc_size(allocation_size) + { } + + KOKKOS_INLINE_FUNCTION + CountType get_allocation_size() const noexcept { return m_alloc_size; } + +}; + +//============================================================================== + + +// TODO @tasking @cleanup DSH move this? +template +class ReferenceCountedBase { +public: + + using reference_count_size_type = CountType; + +private: + + reference_count_size_type m_ref_count = 0; + +public: + + KOKKOS_INLINE_FUNCTION + constexpr explicit + ReferenceCountedBase(reference_count_size_type initial_reference_count) + : m_ref_count(initial_reference_count) + { + // This can't be here because it breaks constexpr + // KOKKOS_EXPECTS(initial_reference_count > 0); + } + + /** Decrement the reference count, + * and return true iff this decrement caused + * the reference count to become zero + */ + KOKKOS_INLINE_FUNCTION + bool decrement_and_check_reference_count() + { + // TODO @tasking @memory_order DSH memory order + auto old_count = Kokkos::atomic_fetch_add(&m_ref_count, -1); + + KOKKOS_ASSERT(old_count > 0 && "reference count greater less than zero!"); + + return (old_count == 1); + } + + KOKKOS_INLINE_FUNCTION + void increment_reference_count() + { + Kokkos::atomic_increment(&m_ref_count); + } + +}; + +template +class AggregateTask; + +template +class RunnableTaskBase; + +//============================================================================== + +template +class TaskNode + : public PoolAllocatedObjectBase, // size 4, must be first! + public ReferenceCountedBase, // size 4 + public TaskQueueTraits::template intrusive_task_base_type> // size 8+ +{ +public: + + using priority_type = int16_t; + +private: + + using task_base_type = TaskNode; + using pool_allocated_base_type = PoolAllocatedObjectBase; + using reference_counted_base_type = ReferenceCountedBase; + using task_queue_traits = TaskQueueTraits; + using waiting_queue_type = + typename task_queue_traits::template waiting_queue_type; + + waiting_queue_type m_wait_queue; // size 8+ + + // TODO @tasking @cleanup DSH eliminate this, or make its purpose a bit more clear. It's only used in BasicFuture, and only for deallocation purposes + TaskQueueBase* m_ready_queue_base; + + TaskType m_task_type; // size 2 + priority_type m_priority; // size 2 + bool m_is_respawning = false; + +public: + + KOKKOS_INLINE_FUNCTION + constexpr + TaskNode( + TaskType task_type, + TaskPriority priority, + TaskQueueBase* queue_base, + reference_count_size_type initial_reference_count, + pool_allocation_size_type allocation_size + ) : pool_allocated_base_type( + /* allocation_size = */ allocation_size + ), + reference_counted_base_type( + /* initial_reference_count = */ initial_reference_count + ), + m_wait_queue(), + m_ready_queue_base(queue_base), + m_task_type(task_type), + m_priority(static_cast(priority)), + m_is_respawning(false) + { } + + TaskNode() = delete; + TaskNode(TaskNode const&) = delete; + TaskNode(TaskNode&&) = delete; + TaskNode& operator=(TaskNode const&) = delete; + TaskNode& operator=(TaskNode&&) = delete; + + KOKKOS_INLINE_FUNCTION + bool is_aggregate() const noexcept { return m_task_type == TaskType::Aggregate; } + + KOKKOS_INLINE_FUNCTION + bool is_runnable() const noexcept { return m_task_type != TaskType::Aggregate; } + + KOKKOS_INLINE_FUNCTION + bool is_runnable() const volatile noexcept { return m_task_type != TaskType::Aggregate; } + + KOKKOS_INLINE_FUNCTION + bool is_single_runnable() const noexcept { return m_task_type == TaskType::TaskSingle; } + + KOKKOS_INLINE_FUNCTION + bool is_team_runnable() const noexcept { return m_task_type == TaskType::TaskTeam; } + + KOKKOS_INLINE_FUNCTION + TaskType get_task_type() const noexcept { return m_task_type; } + + KOKKOS_INLINE_FUNCTION + RunnableTaskBase& + as_runnable_task() & { + KOKKOS_EXPECTS(this->is_runnable()); + return static_cast&>(*this); + } + + KOKKOS_INLINE_FUNCTION + RunnableTaskBase const& + as_runnable_task() const & { + KOKKOS_EXPECTS(this->is_runnable()); + return static_cast const&>(*this); + } + + KOKKOS_INLINE_FUNCTION + RunnableTaskBase volatile& + as_runnable_task() volatile & { + KOKKOS_EXPECTS(this->is_runnable()); + return static_cast volatile&>(*this); + } + + KOKKOS_INLINE_FUNCTION + RunnableTaskBase const volatile& + as_runnable_task() const volatile & { + KOKKOS_EXPECTS(this->is_runnable()); + return static_cast const volatile&>(*this); + } + + KOKKOS_INLINE_FUNCTION + RunnableTaskBase&& + as_runnable_task() && { + KOKKOS_EXPECTS(this->is_runnable()); + return static_cast&&>(*this); + } + + template + KOKKOS_INLINE_FUNCTION + AggregateTask& + as_aggregate() & { + KOKKOS_EXPECTS(this->is_aggregate()); + return static_cast&>(*this); + } + + template + KOKKOS_INLINE_FUNCTION + AggregateTask const& + as_aggregate() const & { + KOKKOS_EXPECTS(this->is_aggregate()); + return static_cast const&>(*this); + } + + template + KOKKOS_INLINE_FUNCTION + AggregateTask&& + as_aggregate() && { + KOKKOS_EXPECTS(this->is_aggregate()); + return static_cast&&>(*this); + } + + KOKKOS_INLINE_FUNCTION + bool try_add_waiting(task_base_type& depends_on_this) { + return m_wait_queue.try_push(depends_on_this); + } + + template + KOKKOS_INLINE_FUNCTION + void consume_wait_queue(Function&& f) { + KOKKOS_EXPECTS(not m_wait_queue.is_consumed()); + m_wait_queue.consume(std::forward(f)); + } + + KOKKOS_INLINE_FUNCTION + bool wait_queue_is_consumed() const noexcept { + // TODO @tasking @memory_order DSH memory order + return m_wait_queue.is_consumed(); + } + + KOKKOS_INLINE_FUNCTION + TaskQueueBase* + ready_queue_base_ptr() const noexcept { + return m_ready_queue_base; + } + + KOKKOS_INLINE_FUNCTION + void set_priority(TaskPriority priority) noexcept { + KOKKOS_EXPECTS(!this->is_enqueued()); + m_priority = (priority_type)priority; + } + + KOKKOS_INLINE_FUNCTION + void set_priority(TaskPriority priority) volatile noexcept { + KOKKOS_EXPECTS(!this->is_enqueued()); + m_priority = (priority_type)priority; + } + + KOKKOS_INLINE_FUNCTION + TaskPriority get_priority() const noexcept { + return (TaskPriority)m_priority; + } + + KOKKOS_INLINE_FUNCTION + bool get_respawn_flag() const { return m_is_respawning; } + + KOKKOS_INLINE_FUNCTION + void set_respawn_flag(bool value = true) { + m_is_respawning = value; + } + + KOKKOS_INLINE_FUNCTION + void set_respawn_flag(bool value = true) volatile { + m_is_respawning = value; + } + +}; + +//============================================================================== + +template +class SchedulingInfoStorage; + +//============================================================================== + +template +class SchedulingInfoStorage + : public BaseType, // must be first base class for allocation reasons!!! + private NoUniqueAddressMemberEmulation +{ + +private: + + using base_t = BaseType; + using task_scheduling_info_type = SchedulingInfo; + +public: + + using base_t::base_t; + + KOKKOS_INLINE_FUNCTION + task_scheduling_info_type& scheduling_info() & + { + return this->no_unique_address_data_member(); + } + + KOKKOS_INLINE_FUNCTION + task_scheduling_info_type const& scheduling_info() const & + { + return this->no_unique_address_data_member(); + } + + KOKKOS_INLINE_FUNCTION + task_scheduling_info_type&& scheduling_info() && + { + return std::move(*this).no_unique_address_data_member(); + } + +}; + + +//============================================================================== + +template +class alignas(16) AggregateTask final + : public SchedulingInfoStorage< + TaskNode, + SchedulingInfo + >, // must be first base class for allocation reasons!!! + public ObjectWithVLAEmulation< + AggregateTask, + OwningRawPtr> + > +{ +private: + + using base_t = SchedulingInfoStorage< + TaskNode, + SchedulingInfo + >; + using vla_base_t = ObjectWithVLAEmulation< + AggregateTask, + OwningRawPtr> + >; + + using task_base_type = TaskNode; + +public: + + using aggregate_task_type = AggregateTask; // concept marker + + template + // requires std::is_constructible_v + KOKKOS_INLINE_FUNCTION + constexpr explicit + AggregateTask( + int32_t aggregate_predecessor_count, + Args&&... args + ) : base_t( + TaskType::Aggregate, + TaskPriority::Regular, // all aggregates are regular priority + std::forward(args)... + ), + vla_base_t(aggregate_predecessor_count) + { } + + KOKKOS_INLINE_FUNCTION + int32_t dependence_count() const { return this->n_vla_entries(); } + +}; + +//KOKKOS_IMPL_IS_CONCEPT(aggregate_task); + +//============================================================================== + + +template +class RunnableTaskBase + : public TaskNode // must be first base class for allocation reasons!!! +{ +private: + + using base_t = TaskNode; + +public: + + using task_base_type = TaskNode; + using function_type = void(*)( task_base_type * , void * ); + using destroy_type = void(*)( task_base_type * ); + using runnable_task_type = RunnableTaskBase; + +private: + + function_type m_apply; + task_base_type* m_predecessor = nullptr; + +public: + + template + // requires std::is_constructible_v + KOKKOS_INLINE_FUNCTION + constexpr explicit + RunnableTaskBase( + function_type apply_function_ptr, + Args&&... args + ) : base_t(std::forward(args)...), + m_apply(apply_function_ptr) + { } + + KOKKOS_INLINE_FUNCTION + bool has_predecessor() const { return m_predecessor != nullptr; } + + KOKKOS_INLINE_FUNCTION + void clear_predecessor() { m_predecessor = nullptr; } + + KOKKOS_INLINE_FUNCTION + void clear_predecessor() volatile { m_predecessor = nullptr; } + + template + KOKKOS_INLINE_FUNCTION + SchedulingInfo& + scheduling_info_as() + { + using info_storage_type = SchedulingInfoStorage; + + return static_cast(this)->scheduling_info(); + } + + template + KOKKOS_INLINE_FUNCTION + SchedulingInfo const& + scheduling_info_as() const + { + using info_storage_type = SchedulingInfoStorage; + + return static_cast(this)->scheduling_info(); + } + + + KOKKOS_INLINE_FUNCTION + task_base_type& get_predecessor() const { + KOKKOS_EXPECTS(m_predecessor != nullptr); + return *m_predecessor; + } + + KOKKOS_INLINE_FUNCTION + void set_predecessor(task_base_type& predecessor) + { + KOKKOS_EXPECTS(m_predecessor == nullptr); + // Increment the reference count so that predecessor doesn't go away + // before this task is enqueued. + // (should be memory order acquire) + predecessor.increment_reference_count(); + m_predecessor = &predecessor; + } + + KOKKOS_INLINE_FUNCTION + void acquire_predecessor_from(runnable_task_type& other) + { + KOKKOS_EXPECTS(m_predecessor == nullptr || other.m_predecessor == m_predecessor); + // since we're transfering, no need to modify the reference count + m_predecessor = other.m_predecessor; + other.m_predecessor = nullptr; + } + + KOKKOS_INLINE_FUNCTION + void acquire_predecessor_from(runnable_task_type& other) volatile + { + KOKKOS_EXPECTS(m_predecessor == nullptr || other.m_predecessor == m_predecessor); + // since we're transfering, no need to modify the reference count + m_predecessor = other.m_predecessor; + other.m_predecessor = nullptr; + } + + template + KOKKOS_INLINE_FUNCTION + void run(TeamMember& member) { + (*m_apply)(this, &member); + } +}; + +//KOKKOS_IMPL_IS_CONCEPT(runnable_task); + +//============================================================================== + +template +class TaskResultStorage : public Base +{ +private: + + using base_t = Base; + + alignas(Base) ResultType m_value = ResultType{}; + + +public: + + using base_t::base_t; + + KOKKOS_INLINE_FUNCTION + ResultType* value_pointer() { + // Over-alignment makes this a non-standard-layout class, + // so alignas() doesn't work + //static_assert( + // offsetof(TaskResultStorage, m_value) == sizeof(Base), + // "TaskResultStorage must be POD for layout purposes" + //); + return &m_value; + } + + KOKKOS_INLINE_FUNCTION + ResultType& value_reference() { return m_value; } + +}; + + +// TODO @tasking @optimization DSH optimization for empty types (in addition to void) +template +class TaskResultStorage : public Base +{ +private: + + using base_t = Base; + +public: + + using base_t::base_t; + + KOKKOS_INLINE_FUNCTION + void* value_pointer() noexcept { return nullptr; } + + KOKKOS_INLINE_FUNCTION + void value_reference() noexcept { } + +}; + +//============================================================================== + +template < + class TaskQueueTraits, + class Scheduler, + class ResultType, + class FunctorType +> +class alignas(16) RunnableTask + : // using nesting of base classes to control layout; multiple empty base classes + // may not be ABI compatible with CUDA on Windows + public TaskResultStorage< + ResultType, + SchedulingInfoStorage< + RunnableTaskBase, + typename Scheduler::task_queue_type::task_scheduling_info_type + > + >, // must be first base class + public FunctorType +{ +private: + using base_t = TaskResultStorage< + ResultType, + SchedulingInfoStorage< + RunnableTaskBase, + typename Scheduler::task_queue_type::task_scheduling_info_type + > + >; + + using runnable_task_base_type = RunnableTaskBase; + using scheduler_type = Scheduler; + using scheduling_info_type = + typename scheduler_type::task_scheduling_info_type; + using scheduling_info_storage_base = base_t; + + using task_base_type = TaskNode; + using specialization = TaskQueueSpecialization; + using member_type = typename specialization::member_type; + using result_type = ResultType; + using functor_type = FunctorType; + +public: + + template + // requires std::is_constructible_v + KOKKOS_INLINE_FUNCTION + constexpr explicit + RunnableTask( + FunctorType&& functor, + Args&&... args + ) : base_t( + std::forward(args)... + ), + functor_type(std::move(functor)) + { } + + KOKKOS_INLINE_FUNCTION + ~RunnableTask() = delete; + + KOKKOS_INLINE_FUNCTION + void update_scheduling_info( + member_type& member + ) { + // TODO @tasking @generalization DSH call a queue-specific hook here; for now, this info is already updated elsewhere + // this->scheduling_info() = member.scheduler().scheduling_info(); + } + + KOKKOS_INLINE_FUNCTION + void apply_functor(member_type* member, void*) + { + update_scheduling_info(*member); + this->functor_type::operator()(*member); + } + + template + KOKKOS_INLINE_FUNCTION + void apply_functor(member_type* member, T* val) + { + update_scheduling_info(*member); + //this->functor_type::operator()(*member, *val); + this->functor_type::operator()(*member, *val); + } + + KOKKOS_FUNCTION static + void destroy( task_base_type * root ) + { + //TaskResult::destroy(root); + } + + KOKKOS_FUNCTION static + void apply(task_base_type* self, void* member_as_void) + { + using task_type = Impl::RunnableTask*; + auto* const task = static_cast(self); + auto* const member = reinterpret_cast(member_as_void); + + // Now that we're over-aligning the result storage, this isn't a problem any more + //static_assert(std::is_standard_layout::value, + // "Tasks must be standard layout" + //); + //static_assert(std::is_pod::value, + // "Tasks must be PODs" + //); + + // Task may be serial or team. + // If team then must synchronize before querying if respawn was requested. + // If team then only one thread calls destructor. + + const bool only_one_thread = +#if defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA) + 0 == threadIdx.x && 0 == threadIdx.y ; +#else + 0 == member->team_rank(); +#endif + + // Ensure that the respawn flag is set to zero + self->set_respawn_flag(false); + + //task->apply_functor(member, TaskResult::ptr(task)); + task->apply_functor(member, task->value_pointer()); + + member->team_barrier(); + + if ( only_one_thread && !(task->get_respawn_flag()) ) { + // Did not respawn, destroy the functor to free memory. + task->functor_type::~functor_type(); + // Cannot destroy and deallocate the task until its dependences + // have been processed. + } + } + +}; + +} /* namespace Impl */ + + +} /* namespace Kokkos */ + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ +#endif /* #ifndef KOKKOS_IMPL_TASKNODE_HPP */ + diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskPolicyData.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskPolicyData.hpp new file mode 100644 index 0000000000..85e665fffc --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_TaskPolicyData.hpp @@ -0,0 +1,195 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_IMPL_TASKPOLICYDATA_HPP +#define KOKKOS_IMPL_TASKPOLICYDATA_HPP + +//---------------------------------------------------------------------------- + +#include +#if defined( KOKKOS_ENABLE_TASKDAG ) + +#include +#include + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +//---------------------------------------------------------------------------- + +template +struct TaskPolicyWithPredecessor +{ +private: + + DepFutureType m_predecessor; + Kokkos::TaskPriority m_priority; + +public: + + KOKKOS_INLINE_FUNCTION + TaskPolicyWithPredecessor( + DepFutureType arg_predecessor, + Kokkos::TaskPriority arg_priority + ) : m_predecessor(std::move(arg_predecessor)), + m_priority(arg_priority) + { } + + TaskPolicyWithPredecessor() = delete; + + KOKKOS_INLINE_FUNCTION + TaskPolicyWithPredecessor(TaskPolicyWithPredecessor const&) = default; + + KOKKOS_INLINE_FUNCTION + TaskPolicyWithPredecessor(TaskPolicyWithPredecessor&&) = default; + + KOKKOS_INLINE_FUNCTION + TaskPolicyWithPredecessor& operator=(TaskPolicyWithPredecessor const&) = default; + + KOKKOS_INLINE_FUNCTION + TaskPolicyWithPredecessor& operator=(TaskPolicyWithPredecessor&&) = default; + + KOKKOS_INLINE_FUNCTION + ~TaskPolicyWithPredecessor() = default; + + KOKKOS_INLINE_FUNCTION + DepFutureType&& predecessor() && { + return std::move(m_predecessor); + } + + KOKKOS_INLINE_FUNCTION + constexpr TaskPriority priority() const { return m_priority; } + + KOKKOS_INLINE_FUNCTION + static constexpr int task_type() noexcept { return TaskEnum; } + +}; + +// TODO @tasking @cleanup DSH clean this up. Using nullptr_t here is too clever +template +struct TaskPolicyWithScheduler +{ +public: + + using predecessor_future_type = PredecessorFuture; + +private: + + Scheduler m_scheduler; + Kokkos::TaskPriority m_priority; + predecessor_future_type m_predecessor; + +public: + + + KOKKOS_INLINE_FUNCTION + TaskPolicyWithScheduler( + Scheduler arg_scheduler, + Kokkos::TaskPriority arg_priority + ) : m_scheduler(std::move(arg_scheduler)), + m_priority(arg_priority) + { } + + KOKKOS_INLINE_FUNCTION + TaskPolicyWithScheduler( + Scheduler arg_scheduler, + predecessor_future_type arg_predecessor, + Kokkos::TaskPriority arg_priority + ) : m_scheduler(std::move(arg_scheduler)), + m_priority(arg_priority), + m_predecessor(std::move(arg_predecessor)) + { } + + TaskPolicyWithScheduler() = delete; + + KOKKOS_INLINE_FUNCTION + TaskPolicyWithScheduler(TaskPolicyWithScheduler const&) = default; + + KOKKOS_INLINE_FUNCTION + TaskPolicyWithScheduler(TaskPolicyWithScheduler&&) = default; + + KOKKOS_INLINE_FUNCTION + TaskPolicyWithScheduler& operator=(TaskPolicyWithScheduler const&) = default; + + KOKKOS_INLINE_FUNCTION + TaskPolicyWithScheduler& operator=(TaskPolicyWithScheduler&&) = default; + + KOKKOS_INLINE_FUNCTION + ~TaskPolicyWithScheduler() = default; + + KOKKOS_INLINE_FUNCTION + Scheduler& scheduler() & { + return m_scheduler; + } + + KOKKOS_INLINE_FUNCTION + constexpr TaskPriority priority() const { return m_priority; } + + KOKKOS_INLINE_FUNCTION + predecessor_future_type& predecessor() & { + return m_predecessor; + } + + KOKKOS_INLINE_FUNCTION + static constexpr bool has_predecessor() noexcept + { + return not std::is_same::value; + } + + KOKKOS_INLINE_FUNCTION + static constexpr int task_type() noexcept { return TaskEnum; } + +}; + +} // namespace Impl +} // namespace Kokkos + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ +#endif /* #ifndef KOKKOS_IMPL_TASKPOLICYDATA_HPP */ + diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskQueue.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskQueue.hpp index eacf0837fa..1adcfe4cc4 100644 --- a/lib/kokkos/core/src/impl/Kokkos_TaskQueue.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_TaskQueue.hpp @@ -49,27 +49,24 @@ #include #if defined( KOKKOS_ENABLE_TASKDAG ) + +#include +#include + +#include + +#include +#include + +#include +#include +#include +#include + #include #include #include -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -namespace Kokkos { -namespace Impl { - -template< class Space , typename ResultType , class FunctorType > -class TaskBase ; - -template< typename Space > -class TaskQueue ; - -template< typename Space > -class TaskQueueSpecialization ; - -} /* namespace Impl */ -} /* namespace Kokkos */ //---------------------------------------------------------------------------- //---------------------------------------------------------------------------- @@ -77,240 +74,29 @@ class TaskQueueSpecialization ; namespace Kokkos { namespace Impl { -/** \brief Base class for task management, access, and execution. - * - * Inheritance structure to allow static_cast from the task root type - * and a task's FunctorType. - * - * // Enable a functor to access the base class - * // and provide memory for result value. - * TaskBase< Space , ResultType , FunctorType > - * : TaskBase< void , void , void > - * , FunctorType - * { ... }; - * Followed by memory allocated for result value. - * - * - * States of a task: - * - * Constructing State, NOT IN a linked list - * m_wait == 0 - * m_next == 0 - * - * Scheduling transition : Constructing -> Waiting - * before: - * m_wait == 0 - * m_next == this task's initial dependence, 0 if none - * after: - * m_wait == EndTag - * m_next == EndTag - * - * Waiting State, IN a linked list - * m_apply != 0 - * m_queue != 0 - * m_ref_count > 0 - * m_wait == head of linked list of tasks waiting on this task - * m_next == next of linked list of tasks - * - * transition : Waiting -> Executing - * before: - * m_next == EndTag - * after:: - * m_next == LockTag - * - * Executing State, NOT IN a linked list - * m_apply != 0 - * m_queue != 0 - * m_ref_count > 0 - * m_wait == head of linked list of tasks waiting on this task - * m_next == LockTag - * - * Respawn transition : Executing -> Executing-Respawn - * before: - * m_next == LockTag - * after: - * m_next == this task's updated dependence, 0 if none - * - * Executing-Respawn State, NOT IN a linked list - * m_apply != 0 - * m_queue != 0 - * m_ref_count > 0 - * m_wait == head of linked list of tasks waiting on this task - * m_next == this task's updated dependence, 0 if none - * - * transition : Executing -> Complete - * before: - * m_wait == head of linked list - * after: - * m_wait == LockTag - * - * Complete State, NOT IN a linked list - * m_wait == LockTag: cannot add dependence (<=> complete) - * m_next == LockTag: not a member of a wait queue - * - */ -template<> -class TaskBase< void , void , void > -{ -public: - - enum : int16_t { TaskTeam = 0 , TaskSingle = 1 , Aggregate = 2 }; - enum : uintptr_t { LockTag = ~uintptr_t(0) , EndTag = ~uintptr_t(1) }; - - template< typename > friend class Kokkos::TaskScheduler ; - - typedef TaskQueue< void > queue_type ; - - typedef void (* function_type) ( TaskBase * , void * ); - - // sizeof(TaskBase) == 48 - - function_type m_apply ; ///< Apply function pointer - queue_type * m_queue ; ///< Pointer to queue - TaskBase * m_wait ; ///< Linked list of tasks waiting on this - TaskBase * m_next ; ///< Waiting linked-list next - int32_t m_ref_count ; ///< Reference count - int32_t m_alloc_size ; ///< Allocation size - int32_t m_dep_count ; ///< Aggregate's number of dependences - int16_t m_task_type ; ///< Type of task - int16_t m_priority ; ///< Priority of runnable task - - TaskBase( TaskBase && ) = delete ; - TaskBase( const TaskBase & ) = delete ; - TaskBase & operator = ( TaskBase && ) = delete ; - TaskBase & operator = ( const TaskBase & ) = delete ; - -#ifdef KOKKOS_CUDA_9_DEFAULTED_BUG_WORKAROUND - KOKKOS_INLINE_FUNCTION ~TaskBase() {}; -#else - KOKKOS_INLINE_FUNCTION ~TaskBase() = default; -#endif - - KOKKOS_INLINE_FUNCTION constexpr - TaskBase() - : m_apply( 0 ) - , m_queue( 0 ) - , m_wait( 0 ) - , m_next( 0 ) - , m_ref_count( 0 ) - , m_alloc_size( 0 ) - , m_dep_count( 0 ) - , m_task_type( 0 ) - , m_priority( 0 ) - {} - - //---------------------------------------- - - KOKKOS_INLINE_FUNCTION - TaskBase * volatile * aggregate_dependences() volatile - { return reinterpret_cast( this + 1 ); } - - KOKKOS_INLINE_FUNCTION - bool requested_respawn() - { - // This should only be called when a task has finished executing and is - // in the transition to either the complete or executing-respawn state. - TaskBase * const lock = reinterpret_cast< TaskBase * >( LockTag ); - return lock != m_next; - } - - KOKKOS_INLINE_FUNCTION - void add_dependence( TaskBase* dep ) - { - // Precondition: lock == m_next - - TaskBase * const lock = (TaskBase *) LockTag ; - - // Assign dependence to m_next. It will be processed in the subsequent - // call to schedule. Error if the dependence is reset. - if ( lock != Kokkos::atomic_exchange( & m_next, dep ) ) { - Kokkos::abort("TaskScheduler ERROR: resetting task dependence"); - } - - if ( 0 != dep ) { - // The future may be destroyed upon returning from this call - // so increment reference count to track this assignment. - Kokkos::atomic_increment( &(dep->m_ref_count) ); - } - } - - //---------------------------------------- - - KOKKOS_INLINE_FUNCTION - int32_t reference_count() const - { return *((int32_t volatile *)( & m_ref_count )); } - -}; - -static_assert( sizeof(TaskBase) == 48 - , "Verifying expected sizeof(TaskBase)" ); - -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -template< typename ResultType > -struct TaskResult { - - enum : int32_t { size = sizeof(ResultType) }; - - using reference_type = ResultType & ; - - KOKKOS_INLINE_FUNCTION static - ResultType * ptr( TaskBase * task ) - { - return reinterpret_cast< ResultType * > - ( reinterpret_cast< char * >(task) + task->m_alloc_size - sizeof(ResultType) ); - } - - KOKKOS_INLINE_FUNCTION static - reference_type get( TaskBase * task ) - { return *ptr( task ); } -}; - -template<> -struct TaskResult< void > { - - enum : int32_t { size = 0 }; - - using reference_type = void ; - - KOKKOS_INLINE_FUNCTION static - void * ptr( TaskBase * ) { return (void*) 0 ; } - - KOKKOS_INLINE_FUNCTION static - reference_type get( TaskBase * ) {} -}; - -} /* namespace Impl */ -} /* namespace Kokkos */ - -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - -namespace Kokkos { -namespace Impl { - -template<> -class TaskQueue< void > {}; /** \brief Manage task allocation, deallocation, and scheduling. * * Task execution is deferred to the TaskQueueSpecialization. * All other aspects of task management have shared implementation. */ -template< typename ExecSpace > -class TaskQueue : public TaskQueue { -private: +template< typename ExecSpace, typename MemorySpace > +class TaskQueue : public TaskQueueBase { +protected: - friend class TaskQueueSpecialization< ExecSpace > ; - friend class Kokkos::TaskScheduler< ExecSpace > ; + template + friend struct TaskQueueSpecialization; + template + friend class TaskQueueSpecializationConstrained; + template + friend class Kokkos::BasicTaskScheduler; - using execution_space = ExecSpace ; - using specialization = TaskQueueSpecialization< execution_space > ; - using memory_space = typename specialization::memory_space ; - using device_type = Kokkos::Device< execution_space , memory_space > ; - using memory_pool = Kokkos::MemoryPool< device_type > ; - using task_root_type = Kokkos::Impl::TaskBase ; + using execution_space = ExecSpace; + using memory_space = MemorySpace; + using device_type = Kokkos::Device< execution_space , memory_space > ; + using memory_pool = Kokkos::MemoryPool< device_type > ; + using task_root_type = Kokkos::Impl::TaskBase; + using team_queue_type = TaskQueue; struct Destroy { TaskQueue * m_queue ; @@ -325,8 +111,8 @@ private: memory_pool m_memory ; task_root_type * volatile m_ready[ NumQueue ][ 2 ]; - long m_accum_alloc ; // Accumulated number of allocations - int m_count_alloc ; // Current number of allocations + //long m_accum_alloc ; // Accumulated number of allocations + int m_count_alloc = 0 ; // Current number of allocations int m_max_alloc ; // Maximum number of allocations int m_ready_count ; // Number of ready or executing @@ -347,8 +133,8 @@ private: // task->m_next is the dependence or zero // Postcondition: // task->m_next is linked list membership - KOKKOS_FUNCTION void schedule_runnable( task_root_type * const ); - KOKKOS_FUNCTION void schedule_aggregate( task_root_type * const ); + KOKKOS_FUNCTION void schedule_runnable(task_root_type*); + KOKKOS_FUNCTION void schedule_aggregate(task_root_type*); // Reschedule a task // Precondition: @@ -381,23 +167,29 @@ private: KOKKOS_FUNCTION static void decrement( task_root_type * task ); + public: - // If and only if the execution space is a single thread - // then execute ready tasks. KOKKOS_INLINE_FUNCTION - void iff_single_thread_recursive_execute() - { -#if defined( KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_HOST ) - specialization::iff_single_thread_recursive_execute( this ); -#endif - } + int allocation_count() const noexcept { return m_count_alloc; } - void execute() { specialization::execute( this ); } + + KOKKOS_INLINE_FUNCTION + void initialize_team_queues(int pool_size) const noexcept { } + + KOKKOS_INLINE_FUNCTION + task_root_type* attempt_to_steal_task() const noexcept { return nullptr; } + + KOKKOS_INLINE_FUNCTION + team_queue_type& get_team_queue(int team_rank) { return *this; } + + //void execute() { specialization::execute( this ); } template< typename FunctorType > void proc_set_apply( typename task_root_type::function_type * ptr ) { + using specialization = + TaskQueueSpecialization>; specialization::template proc_set_apply< FunctorType >( ptr ); } @@ -451,9 +243,7 @@ public: { using value_type = typename FunctorType::value_type ; - using task_type = Impl::TaskBase< execution_space - , value_type - , FunctorType > ; + using task_type = Impl::Task ; enum : size_t { align = ( 1 << 4 ) , align_mask = align - 1 }; enum : size_t { task_size = sizeof(task_type) }; @@ -480,86 +270,6 @@ public: //---------------------------------------------------------------------------- //---------------------------------------------------------------------------- -namespace Kokkos { -namespace Impl { - -template< class ExecSpace , typename ResultType , class FunctorType > -class TaskBase - : public TaskBase< void , void , void > - , public FunctorType -{ -private: - - TaskBase() = delete ; - TaskBase( TaskBase && ) = delete ; - TaskBase( const TaskBase & ) = delete ; - TaskBase & operator = ( TaskBase && ) = delete ; - TaskBase & operator = ( const TaskBase & ) = delete ; - -public: - - using root_type = TaskBase< void , void , void > ; - using functor_type = FunctorType ; - using result_type = ResultType ; - - using specialization = TaskQueueSpecialization< ExecSpace > ; - using member_type = typename specialization::member_type ; - - KOKKOS_INLINE_FUNCTION - void apply_functor( member_type * const member , void * ) - { functor_type::operator()( *member ); } - - template< typename T > - KOKKOS_INLINE_FUNCTION - void apply_functor( member_type * const member - , T * const result ) - { functor_type::operator()( *member , *result ); } - - KOKKOS_FUNCTION static - void apply( root_type * root , void * exec ) - { - TaskBase * const task = static_cast< TaskBase * >( root ); - member_type * const member = reinterpret_cast< member_type * >( exec ); - result_type * const result = TaskResult< result_type >::ptr( task ); - - // Task may be serial or team. - // If team then must synchronize before querying if respawn was requested. - // If team then only one thread calls destructor. - - const bool only_one_thread = -#if defined(KOKKOS_ACTIVE_EXECUTION_MEMORY_SPACE_CUDA) - 0 == threadIdx.x && 0 == threadIdx.y ; -#else - 0 == member->team_rank(); -#endif - - task->apply_functor( member , result ); - - member->team_barrier(); - - if ( only_one_thread && !(task->requested_respawn()) ) { - // Did not respawn, destroy the functor to free memory. - static_cast(task)->~functor_type(); - // Cannot destroy and deallocate the task until its dependences - // have been processed. - } - } - - // Constructor for runnable task - KOKKOS_INLINE_FUNCTION constexpr - TaskBase( FunctorType && arg_functor ) - : root_type() , functor_type( arg_functor ) {} - - KOKKOS_INLINE_FUNCTION - ~TaskBase() {} -}; - -} /* namespace Impl */ -} /* namespace Kokkos */ - -//---------------------------------------------------------------------------- -//---------------------------------------------------------------------------- - #endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ #endif /* #ifndef KOKKOS_IMPL_TASKQUEUE_HPP */ diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskQueueCommon.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskQueueCommon.hpp new file mode 100644 index 0000000000..b0685506d4 --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_TaskQueueCommon.hpp @@ -0,0 +1,569 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_IMPL_TASKQUEUECOMMON_HPP +#define KOKKOS_IMPL_TASKQUEUECOMMON_HPP + +#include +#if defined( KOKKOS_ENABLE_TASKDAG ) + + +#include +#include + +#include + +#include +#include + +#include +#include +#include +#include +#include + +#include +#include +#include + + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +/// @brief CRTP Base class implementing the ready count parts common to most task queues +template +class TaskQueueCommonMixin +{ +private: + + int32_t m_ready_count = 0; + + // CRTP boilerplate + KOKKOS_INLINE_FUNCTION + Derived& _self() { return *static_cast(this); } + +public: + + //---------------------------------------------------------------------------- + // {{{2 + + TaskQueueCommonMixin() + : m_ready_count(0) + { + // TODO @tasking @memory_order DSH figure out if I need this store to be atomic + } + + ~TaskQueueCommonMixin() { + KOKKOS_EXPECTS((Kokkos::memory_fence(), m_ready_count < 1)); + KOKKOS_EXPECTS(m_ready_count == 0); + } + + // end Constructors, destructor, and assignment }}}2 + //---------------------------------------------------------------------------- + + + //---------------------------------------------------------------------------- + // {{{2 + +private: + + // This would be more readable with a lambda, but that comes with + // all the baggage associated with a lambda (compilation times, bugs with + // nvcc, etc.), so we'll use a simple little helper functor here. + template + struct _schedule_waiting_tasks_operation { + TaskNode const& m_predecessor; + Derived& m_queue; + TeamSchedulerInfo const& m_info; + KOKKOS_INLINE_FUNCTION + void operator()(TaskNode&& task) const noexcept + // requires Same + { + using task_scheduling_info_type = typename Derived::task_scheduling_info_type; + if(task.is_runnable()) // KOKKOS_LIKELY + { + // TODO @tasking @optimiazation DSH check this outside of the loop ? + if(m_predecessor.is_runnable()) { + m_queue.update_scheduling_info_from_completed_predecessor( + /* ready_task = */ task.as_runnable_task(), + /* predecessor = */ m_predecessor.as_runnable_task() + ); + } + else { + KOKKOS_ASSERT(m_predecessor.is_aggregate()); + m_queue.update_scheduling_info_from_completed_predecessor( + /* ready_task = */ task.as_runnable_task(), + /* predecessor = */ m_predecessor.template as_aggregate() + ); + } + m_queue.schedule_runnable( + std::move(task).as_runnable_task(), + m_info + ); + } + else { + // The scheduling info update happens inside of schedule_aggregate + m_queue.schedule_aggregate( + std::move(task).template as_aggregate(), + m_info + ); + } + } + }; + +protected: + + template + KOKKOS_FUNCTION + void _complete_finished_task( + TaskNode&& task, + TeamSchedulerInfo const& info + ) { + task.consume_wait_queue( + _schedule_waiting_tasks_operation{ + task, + _self(), + info + } + ); + bool should_delete = task.decrement_and_check_reference_count(); + if(should_delete) { + _self().deallocate(std::move(task)); + } + } + + KOKKOS_INLINE_FUNCTION + void _increment_ready_count() { + // TODO @tasking @memory_order DSH memory order + Kokkos::atomic_increment(&this->m_ready_count); + } + + KOKKOS_INLINE_FUNCTION + void _decrement_ready_count() { + // TODO @tasking @memory_order DSH memory order + Kokkos::atomic_decrement(&this->m_ready_count); + Kokkos::memory_fence(); + } + +public: + + KOKKOS_INLINE_FUNCTION + bool is_done() const noexcept { + // TODO @tasking @memory_order DSH Memory order, instead of volatile + return (*(volatile int*)(&m_ready_count)) == 0; + } + + KOKKOS_INLINE_FUNCTION + int32_t ready_count() const noexcept { + // TODO @tasking @memory_order DSH Memory order, instead of volatile + return (*(volatile int*)(&m_ready_count)); + } + + template + KOKKOS_FUNCTION + void + complete( + RunnableTaskBase&& task, + TeamSchedulerInfo const& info + ) + { + if(task.get_respawn_flag()) { + _self().schedule_runnable(std::move(task), info); + } + else { + _complete_finished_task(std::move(task), info); + } + // A runnable task was popped from a ready queue finished executing. + // If respawned into a ready queue then the ready count was incremented + // so decrement whether respawned or not. If finished, all of the + // tasks waiting on this have been enqueued (either in the ready queue + // or the next waiting queue, in the case of an aggregate), and the + // ready count has been incremented for each of those, preventing + // quiescence. Thus, it's safe to decrement the ready count here. + // TODO @tasking @memory_order DSH memory order? (probably release) + _decrement_ready_count(); + } + + template + KOKKOS_FUNCTION + void + complete( + AggregateTask&& task, + TeamSchedulerInfo const& info + ) { + // TODO @tasking DSH old code has a ifndef __HCC_ACCELERATOR__ here; figure out why + _complete_finished_task(std::move(task), info); + } + + // end Task and queue completion }}}2 + //---------------------------------------------------------------------------- + + + //---------------------------------------------------------------------------- + // {{{2 + +public: + + // This isn't actually generic; the template parameters are just to keep + // Derived from having to be complete + template + KOKKOS_INLINE_FUNCTION + void + schedule_runnable_to_queue( + RunnableTaskBase&& task, + ReadyQueueType& ready_queue, + TeamSchedulerInfo const& info + ) + { + bool task_is_ready = true; + bool scheduling_info_updated = false; + + // do this before enqueueing and potentially losing exclusive access to task + bool task_is_respawning = task.get_respawn_flag(); + + // clear the respawn flag, since we're handling the respawn (if any) here. + // We must make sure this is written through the cache, since the next + // thread to access it might be a Cuda thread from a different thread block. + ((RunnableTaskBase volatile&)task).set_respawn_flag(false); + + if(task.has_predecessor()) { + // save the predecessor into a local variable, then clear it from the + // task before adding it to the wait queue of the predecessor + // (We have exclusive access to the task's predecessor, so we don't need + // to do this atomically) + // TODO @tasking @internal_documentation DSH document that we expect exclusive access to `task` in this function + auto& predecessor = task.get_predecessor(); + // This needs a load/store fence here, technically + // making this a release store would also do this + ((RunnableTaskBase volatile&)task).clear_predecessor(); + + // TODO @tasking @memory_order DSH remove this fence in favor of memory orders + Kokkos::memory_fence(); // for now + + // Try to add the task to the predecessor's waiting queue. If it fails, + // the predecessor is already done + bool predecessor_not_ready = predecessor.try_add_waiting(task); + + // NOTE: if the predecessor was not ready and the task was enqueued, + // we've lost exclusive access and should nt touch task again + + // If the predecessor is not done, then task is not ready + task_is_ready = not predecessor_not_ready; + + if(task_is_ready and predecessor.is_runnable()) { + // this is our last chance to update the scheduling info before + // predecessor is potentially deleted + _self().update_scheduling_info_from_completed_predecessor( + /* ready_task = */ task, + /* predecessor = */ predecessor.as_runnable_task() + ); + scheduling_info_updated = true; + } + + if(task_is_respawning) { + // Reference count for predecessor was incremented when + // respawn called set_dependency() + // so that if predecessor completed prior to the + // above try_add_waiting(), predecessor would not be destroyed. + // predecessor reference count can now be decremented, + // which may deallocate it. + bool should_delete = predecessor.decrement_and_check_reference_count(); + if(should_delete) { + // TODO @tasking @cleanup DSH better encapsulation of this! + _self().deallocate(std::move(predecessor)); + } + } + // Note! predecessor may be destroyed at this point, so don't add anything + // here + } + + if(scheduling_info_updated) { + // We need to go back to the queue itself and see if it wants to schedule + // somewhere else + _self().schedule_runnable(std::move(task), info); + } + // Put it in the appropriate ready queue if it's ready + else if(task_is_ready) { + // Increment the ready count + _self()._increment_ready_count(); + // and enqueue the task + // (can't move because the task isn't expired unless the push succeeds + bool push_success = ready_queue.push(task); + if(not push_success) { + _self().handle_failed_ready_queue_insertion( + std::move(task), ready_queue, info + ); + } + } + + // Task may be enqueued and may be run at any point; don't touch it (hence + // the use of move semantics) + } + + template + KOKKOS_INLINE_FUNCTION + void + handle_failed_ready_queue_insertion( + RunnableTaskBase&& task, + ReadyQueueType& ready_queue, + TeamSchedulerInfo const& info + ) { + Kokkos::abort("Unhandled failure of ready task queue insertion!\n"); + } + + // This isn't actually generic; the template parameters are just to keep + // Derived from having to be complete + template + KOKKOS_FUNCTION + void + schedule_aggregate( + AggregateTask&& aggregate, + TeamSchedulerInfo const& info + ) + { + // Because the aggregate is being scheduled, should not be in any queue + KOKKOS_EXPECTS(not aggregate.is_enqueued()); + + using task_scheduling_info_type = typename Derived::task_scheduling_info_type; + using team_scheduler_info_type = typename Derived::team_scheduler_info_type; + static_assert( + std::is_same::value, + "SchedulingInfo type mismatch!" + ); + + bool incomplete_dependence_found = false; + + for(auto*& predecessor_ptr_ref : aggregate) { + + // if a previous scheduling operation hasn't already set the predecessor + // to nullptr, try to enqueue the aggregate into the predecessorendence's waiting + // queue + if(predecessor_ptr_ref != nullptr) { + + // Swap the pointer onto the stack and set the one in the aggregate VLA + // to nullptr before we try to add it to the waiting queue so that some + // other thread doesn't also get to here and find the pointer to be + // not null (since as soon as we try and schedule the aggregate, we + // potentially lose exclusive access to it if that enqueueing operation + // succeeds. The swap doesn't need to happen atomically since we have + // exclusive access to aggregate until an insertion succeeds + auto* predecessor_ptr = std::move(predecessor_ptr_ref); + + // TODO @tasking @memory_order DSH I think this needs to be a store release so that it doesn't get reordered after the queue insertion + predecessor_ptr_ref = nullptr; + + // TODO @tasking @memory_order DSH remove this fence in favor of memory orders + Kokkos::memory_fence(); + + // If adding the aggregate to the waiting queue succeeds, the predecessor is not + // complete + bool pred_not_ready = predecessor_ptr->try_add_waiting(aggregate); + + // NOTE! At this point it is unsafe to access aggregate (unless the + // enqueueing failed, so we can't use move semantics to expire it) + + // we found an incomplete dependence, so we can't make task's successors + // ready yet + incomplete_dependence_found = pred_not_ready; + + if(not pred_not_ready) { + // A predecessor was done, and we didn't enqueue the aggregate + // Update the aggregate's scheduling info (we still have exclusive + // access to it here) + if(predecessor_ptr->is_runnable()) { + _self().update_scheduling_info_from_completed_predecessor( + aggregate, predecessor_ptr->as_runnable_task() + ); + } + else { + KOKKOS_ASSERT(predecessor_ptr->is_aggregate()); + _self().update_scheduling_info_from_completed_predecessor( + aggregate, (*predecessor_ptr).template as_aggregate() + ); + } + } + + // the reference count for the predecessor was incremented when we put + // it into the predecessor list, so decrement it here + bool should_delete = predecessor_ptr->decrement_and_check_reference_count(); + if(should_delete) { + // TODO @tasking @cleanup DSH better encapsulation of this! + _self().deallocate(std::move(*predecessor_ptr)); + } + + // Stop the loop if we found an incomplete dependence + if(incomplete_dependence_found) break; + } + } + + // NOTE: it's not safe to access aggregate any more if an incomplete dependence + // was found, because some other thread could have already popped it off + // of another waiting queue + + if(not incomplete_dependence_found) { + // all of the predecessors were completed, so we can complete `task` + _self().complete(std::move(aggregate), info); + } + // Note!! task may have been deleted at this point, so don't add anything here! + } + + // Provide a sensible default that can be overridden + template + KOKKOS_INLINE_FUNCTION + void update_scheduling_info_from_completed_predecessor( + RunnableTaskBase& ready_task, + RunnableTaskBase const& predecessor + ) const + { + // by default, tell a ready task to use the scheduling info of its most + // recent predecessor + using task_scheduling_info_type = typename Derived::task_scheduling_info_type; + ready_task.template scheduling_info_as() = + predecessor.template scheduling_info_as(); + } + + // Provide a sensible default that can be overridden + template + KOKKOS_INLINE_FUNCTION + void update_scheduling_info_from_completed_predecessor( + AggregateTask& aggregate, + RunnableTaskBase const& predecessor + ) const + { + // by default, tell a ready task to use the scheduling info of its most + // recent predecessor + using task_scheduling_info_type = typename Derived::task_scheduling_info_type; + aggregate.scheduling_info() = + predecessor.template scheduling_info_as(); + } + + // Provide a sensible default that can be overridden + template + KOKKOS_INLINE_FUNCTION + void update_scheduling_info_from_completed_predecessor( + AggregateTask& aggregate, + AggregateTask const& predecessor + ) const + { + // by default, tell a ready task to use the scheduling info of its most + // recent predecessor + aggregate.scheduling_info() = predecessor.scheduling_info(); + } + + // Provide a sensible default that can be overridden + template + KOKKOS_INLINE_FUNCTION + void update_scheduling_info_from_completed_predecessor( + RunnableTaskBase& ready_task, + AggregateTask const& predecessor + ) const + { + // by default, tell a ready task to use the scheduling info of its most + // recent predecessor + using task_scheduling_info_type = typename Derived::task_scheduling_info_type; + ready_task.template scheduling_info_as() = + predecessor.scheduling_info(); + } + + template + KOKKOS_INLINE_FUNCTION + void initialize_scheduling_info_from_predecessor( + TaskNode& task, + TaskNode& predecessor + ) const + { + /* do nothing by default */ + } + + template + KOKKOS_INLINE_FUNCTION + void initialize_scheduling_info_from_team_scheduler_info( + TaskNode& task, + TeamSchedulerInfo const& info + ) const + { + /* do nothing by default */ + } + + template < + class ExecutionSpace, + class MemorySpace, + class MemoryPool + > + static /* KOKKOS_CONSTEXPR_14 */ size_t + task_queue_allocation_size( + ExecutionSpace const&, + MemorySpace const&, + MemoryPool const& + ) + // requires Same + // && Same + // && Same + { + static_assert( + std::is_same::value + && std::is_same::value + && std::is_same::value, + "Type mismatch in task_queue_allocation_size customization point" + ); + + return sizeof(Derived); + } + + // end Scheduling }}}2 + //---------------------------------------------------------------------------- + +}; + +} /* namespace Impl */ +} /* namespace Kokkos */ + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ +#endif /* #ifndef KOKKOS_IMPL_TASKQUEUECOMMON_HPP */ + diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskQueueMemoryManager.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskQueueMemoryManager.hpp new file mode 100644 index 0000000000..c3ed1d6c71 --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_TaskQueueMemoryManager.hpp @@ -0,0 +1,251 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_IMPL_TASKQUEUEMEMORYMANAGER_HPP +#define KOKKOS_IMPL_TASKQUEUEMEMORYMANAGER_HPP + +#include +#if defined( KOKKOS_ENABLE_TASKDAG ) + + +#include +#include + +#include + +#include +#include + +#include +#include +#include +#include + +#include +#include +#include + + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +template < + class ExecSpace, + class MemorySpace, + class MemoryPool = Kokkos::MemoryPool> +> +class TaskQueueMemoryManager + : public TaskQueueBase +{ +public: + + using execution_space = ExecSpace; + using memory_space = MemorySpace; + using device_type = Kokkos::Device; + using memory_pool = MemoryPool; + using allocation_size_type = size_t; + +private: + + memory_pool m_pool; + // TODO @tasking @generalization DSH re-enable this with a flag in the type + //long m_accum_alloc = 0; + int m_count_alloc = 0; + int m_max_alloc = 0; + + struct _allocation_result { + bool success; + void* pointer; + }; + + KOKKOS_INLINE_FUNCTION + _allocation_result + _do_pool_allocate(allocation_size_type requested_size) { + // KOKKOS_EXPECTS(requested_size >= 0); generates a warning when allocation_size_type is unsigned + if(requested_size == 0 ) { + return { true, nullptr }; + } + else { + void* data = m_pool.allocate(static_cast(requested_size)); + + //Kokkos::atomic_increment(&m_accum_alloc); // memory_order_relaxed + Kokkos::atomic_increment(&m_count_alloc); // memory_order_relaxed + // TODO @tasking @minor DSH make this thread safe? (otherwise, it's just an approximation, which is probably fine...) + if(m_max_alloc < m_count_alloc) m_max_alloc = m_count_alloc; + + return { data != nullptr, data }; + } + } + + template + KOKKOS_INLINE_FUNCTION + T* + _do_contruct(void* allocated, allocation_size_type allocated_size, Args&&... args) { + + static_assert( + std::is_base_of, T>::value, + "TaskQueueMemoryManager can only allocate objects with PoolAllocatedObjectBase base class" + ); + + // TODO @tasking DSH figure out why this isn't working + //static_assert( + // std::is_constructible::value, + // "TaskQueueMemoryManager can't construct object of the requested type from the " + // " allocation size and the given arguments" + //); + + + auto rv = new (allocated) T( + std::forward(args)..., + allocated_size + ); + + // It feels like there should be a way to check this at compile-time + KOKKOS_ASSERT( + (intptr_t)(rv) == (intptr_t)(static_cast*>(rv)) + && "PoolAllocatedObjectBase must be the first base class of the allocated type" + ); + + return rv; + + } + + +public: + + explicit + TaskQueueMemoryManager(memory_pool const& pool) + : m_pool(pool) + { } + + + template + KOKKOS_FUNCTION + T* + allocate_and_construct(Args&&... args) + // requires + // std::is_base_of_v, T> + // && std::is_constructible_v + { + constexpr auto allocation_size = sizeof(T); + + + auto result = _do_pool_allocate(allocation_size); + + KOKKOS_ASSERT(result.success && "Memory allocation failure"); + + auto rv = _do_contruct(result.pointer, allocation_size, std::forward(args)...); + + KOKKOS_ENSURES(intptr_t(rv) % alignof(T) == 0 && "alignment not preserved!"); + + return rv; + } + + template + KOKKOS_INLINE_FUNCTION + T* + allocate_and_construct_with_vla_emulation( + allocation_size_type n_vla_entries, + Args&&... args + ) + // requires + // std::is_base_of_v, T> + // && std::is_base_of, T>::value + // && std::is_constructible_v + { + + + static_assert( + std::is_base_of, T>::value, + "Can't append emulated variable length array of type with greater alignment than" + " the type to which the VLA is being appended" + ); + + using vla_emulation_base = ObjectWithVLAEmulation; + + auto const allocation_size = vla_emulation_base::required_allocation_size(n_vla_entries); + auto result = _do_pool_allocate(allocation_size); + + KOKKOS_ASSERT(result.success && "Memory allocation failure"); + + auto rv = _do_contruct(result.pointer, allocation_size, std::forward(args)...); + + KOKKOS_ENSURES(intptr_t(rv) % alignof(T) == 0); + + return rv; + } + + template + KOKKOS_INLINE_FUNCTION + void deallocate(PoolAllocatedObjectBase&& obj) + { + m_pool.deallocate((void*)&obj, 1); + Kokkos::atomic_decrement(&m_count_alloc); // memory_order_relaxed + } + + KOKKOS_INLINE_FUNCTION + memory_pool& get_memory_pool() { return m_pool; } + KOKKOS_INLINE_FUNCTION + memory_pool const& get_memory_pool() const { return m_pool; } + + KOKKOS_INLINE_FUNCTION + int allocation_count() const noexcept { return m_count_alloc; } +}; + +} /* namespace Impl */ +} /* namespace Kokkos */ + +//////////////////////////////////////////////////////////////////////////////// +// END OLD CODE +//////////////////////////////////////////////////////////////////////////////// + + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ +#endif /* #ifndef KOKKOS_IMPL_TASKQUEUEMEMORYMANAGER_HPP */ + diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskQueueMultiple.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskQueueMultiple.hpp new file mode 100644 index 0000000000..17c357ff31 --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_TaskQueueMultiple.hpp @@ -0,0 +1,286 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +// Experimental unified task-data parallel manycore LDRD + +#ifndef KOKKOS_IMPL_TASKQUEUEMULTIPLE_HPP +#define KOKKOS_IMPL_TASKQUEUEMULTIPLE_HPP + +#include +#if defined( KOKKOS_ENABLE_TASKDAG ) + + +#include +#include + +#include + +#include +#include +#include + +#include +#include +#include + +#include +#include +#include +#include + + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +template< typename ExecSpace, typename MemorySpace = typename ExecSpace::memory_space > +class LeagueQueueCollection; + +template +class TaskQueueMultiple : public TaskQueue { +private: + + using base_t = TaskQueue; + using queue_collection_t = LeagueQueueCollection; + + int m_league_rank = static_cast(KOKKOS_INVALID_INDEX); + + // This pointer is owning only if m_league_rank == 0 + queue_collection_t* m_other_queues = nullptr; + + +public: + + struct Destroy { + TaskQueueMultiple* m_queue ; + void destroy_shared_allocation(); + }; + + + using team_queue_type = TaskQueueMultiple; + + TaskQueueMultiple( + int arg_league_rank, + queue_collection_t* arg_other_queues, + typename base_t::memory_pool const& arg_memory_pool + ) + : base_t(arg_memory_pool), + m_league_rank(arg_league_rank), + m_other_queues(arg_other_queues) + { } + + explicit TaskQueueMultiple( + typename base_t::memory_pool const& arg_memory_pool + ) + : base_t(arg_memory_pool), + m_league_rank(0) + { + void* other_queues_buffer = typename base_t::memory_space{}.allocate(sizeof(queue_collection_t)); + m_other_queues = new(other_queues_buffer) queue_collection_t(this); + } + + ~TaskQueueMultiple() { + if(m_league_rank == 0 && m_other_queues != nullptr) { + m_other_queues->~queue_collection_t(); + typename base_t::memory_space{}.deallocate(m_other_queues, sizeof(queue_collection_t)); + } + // rest of destruction is handled in the base class + } + + //---------------------------------------- + + void initialize_team_queues(int arg_league_size) const noexcept { + m_other_queues->initialize_team_queues(arg_league_size, this->m_memory); + } + + KOKKOS_INLINE_FUNCTION + team_queue_type& get_team_queue(int arg_league_rank) noexcept { + if(arg_league_rank == m_league_rank) return *this; + else return m_other_queues->get_team_queue(arg_league_rank); + } + + KOKKOS_INLINE_FUNCTION + typename base_t::task_root_type* + attempt_to_steal_task() noexcept { + TaskBase* rv = nullptr; + auto* const end_tag = reinterpret_cast(TaskBase::EndTag); + + if (m_other_queues == nullptr) { + Kokkos::abort("attempted to steal task before queues were initialized!"); + } + + // Loop by priority and then type, and then team + for ( int i = 0 ; i < base_t::NumQueue; ++i ) { + for ( int j = 0 ; j < 2; ++j ) { + // for now, always start by trying to steal from team zero + for(int iteam = 0; iteam < m_other_queues->size(); ++iteam) { + if(iteam == m_league_rank) continue; + auto& steal_from = get_team_queue(iteam); + if( *((volatile int *) & steal_from.m_ready_count) > 0 ) { + // we've found at least one queue that's not done, so even if we can't + // pop something off of it we shouldn't return a nullptr indicating + // completion. rv will be end_tag when the pop fails + rv = base_t::pop_ready_task(&steal_from.m_ready[i][j]); + if(rv != end_tag) { + // task stolen. + // first increment our ready count, then decrement the ready count + // on the other queue: + Kokkos::atomic_increment(&this->m_ready_count); + Kokkos::atomic_decrement(&steal_from.m_ready_count); + return rv; + } + } + } + } + } + + // at this point, rv will only be nullptr if *all* of the queues had an + // m_ready_count of 0. This indicates quiescence. If at least some of them + // had non-zero, there would have been at least one pop_ready_task that + // was called and returned end_tag if it couldn't pop a task + return rv; + } + + +}; + +template +class LeagueQueueCollection { +private: + + using execution_space = ExecSpace; + using memory_space = MemorySpace; + using device_type = Kokkos::Device; + using memory_pool = Kokkos::MemoryPool; + using team_queue_type = TaskQueueMultiple; + using team_scheduler_type = BasicTaskScheduler; + using specialization = TaskQueueSpecialization; + + enum : long { max_num_queues = 6 }; //specialization::max_league_size }; + + // this is a non-owning pointer + team_queue_type* m_rank_zero_queue = nullptr; + // This really needs to be an optional> + union optional_queue { + KOKKOS_INLINE_FUNCTION + optional_queue() : uninitialized(0) { } + KOKKOS_INLINE_FUNCTION + ~optional_queue() { uninitialized = 0; } + char uninitialized; + team_queue_type initialized; + } m_queues[max_num_queues]; + int m_size = static_cast(KOKKOS_INVALID_INDEX); + +public: + + LeagueQueueCollection() = delete; + LeagueQueueCollection(LeagueQueueCollection const&) = delete; + LeagueQueueCollection(LeagueQueueCollection&&) = delete; + LeagueQueueCollection& operator=(LeagueQueueCollection const&) = delete; + LeagueQueueCollection& operator=(LeagueQueueCollection&&) = delete; + + ~LeagueQueueCollection() { + // destroy only the initialized queues that we own + for(int iteam = 0; iteam < m_size - 1; ++iteam) { + m_queues[iteam].initialized.~team_queue_type(); + m_queues[iteam].uninitialized = 0; + } + } + + KOKKOS_INLINE_FUNCTION + explicit LeagueQueueCollection( + team_queue_type* arg_rank_zero_queue + ) : m_rank_zero_queue(arg_rank_zero_queue), + m_size(1) + { } + + void initialize_team_queues( + int arg_count, memory_pool const& arg_memory_pool + ) noexcept + { + arg_count = std::min((int)max_num_queues, arg_count); + //assert(arg_count <= max_num_queues); + if(arg_count > m_size) { + for(int i = m_size; i < arg_count; ++i) { + new(&m_queues[i-1].initialized) team_queue_type(i, this, arg_memory_pool); + } + m_size = arg_count; + } + } + + KOKKOS_INLINE_FUNCTION + constexpr int size() const noexcept { return m_size; } + + KOKKOS_INLINE_FUNCTION + constexpr bool initialized() const noexcept { return m_size != int(KOKKOS_INVALID_INDEX); } + + KOKKOS_INLINE_FUNCTION + team_queue_type& get_team_queue(int iteam) { + iteam %= max_num_queues; + #if !defined(__HCC_ACCELERATOR__) && !defined(__CUDA_ARCH__) + assert(initialized()); + assert(iteam < m_size); + assert(iteam >= 0); + #endif + if(iteam == 0) return *m_rank_zero_queue; + else return m_queues[iteam-1].initialized; + } + +}; + + +} /* namespace Impl */ +} /* namespace Kokkos */ + + + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#include + +#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ +#endif /* #ifndef KOKKOS_IMPL_TASKQUEUEMULTIPLE_HPP */ + diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskQueueMultiple_impl.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskQueueMultiple_impl.hpp new file mode 100644 index 0000000000..81bcc96831 --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_TaskQueueMultiple_impl.hpp @@ -0,0 +1,72 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_IMPL_TASKQUEUEMULTIPLE_IMPL_HPP +#define KOKKOS_IMPL_TASKQUEUEMULTIPLE_IMPL_HPP + +#include +#if defined( KOKKOS_ENABLE_TASKDAG ) + +#include + +#define KOKKOS_IMPL_DEBUG_TASKDAG_SCHEDULING_MULTIPLE 0 + +namespace Kokkos { +namespace Impl { + +template +void TaskQueueMultiple::Destroy::destroy_shared_allocation() { +// KOKKOS WORKAROUND for CUDA 10.1 with GCC 7.3.0 +#if(KOKKOS_COMPILER_CUDA_VERSION==101) && defined(KOKKOS_COMPILER_NVCC) && (KOKKOS_COMPILER_GNU>=730) + (*m_queue).get_team_queue(0).~TaskQueueMultiple(); +#else + m_queue->get_team_queue(0).~TaskQueueMultiple(); +#endif +} + +} /* namespace Impl */ +} /* namespace Kokkos */ + +#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ +#endif /* #ifndef KOKKOS_IMPL_TASKQUEUEMULTIPLE_IMPL_HPP */ + diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp index 5bcf672ff6..b5f8db0085 100644 --- a/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_TaskQueue_impl.hpp @@ -41,6 +41,8 @@ //@HEADER */ +#ifndef KOKKOS_IMPL_TASKQUEUE_IMPL_HPP +#define KOKKOS_IMPL_TASKQUEUE_IMPL_HPP #include #if defined( KOKKOS_ENABLE_TASKDAG ) @@ -51,22 +53,22 @@ namespace Impl { //---------------------------------------------------------------------------- -template< typename ExecSpace > -void TaskQueue< ExecSpace >::Destroy::destroy_shared_allocation() +template< typename ExecSpace, typename MemorySpace > +void TaskQueue< ExecSpace, MemorySpace >::Destroy::destroy_shared_allocation() { m_queue->~TaskQueue(); } //---------------------------------------------------------------------------- -template< typename ExecSpace > -TaskQueue< ExecSpace >::TaskQueue - ( typename TaskQueue< ExecSpace >::memory_pool const & arg_memory_pool ) +template< typename ExecSpace, typename MemorySpace> +TaskQueue< ExecSpace, MemorySpace>::TaskQueue + ( typename TaskQueue< ExecSpace, MemorySpace>::memory_pool const & arg_memory_pool ) : m_memory( arg_memory_pool ) , m_ready() - , m_accum_alloc(0) - , m_count_alloc(0) - , m_max_alloc(0) + //, m_accum_alloc(0) + //, m_count_alloc(0) + //, m_max_alloc(0) , m_ready_count(0) { for ( int i = 0 ; i < NumQueue ; ++i ) { @@ -77,8 +79,8 @@ TaskQueue< ExecSpace >::TaskQueue //---------------------------------------------------------------------------- -template< typename ExecSpace > -TaskQueue< ExecSpace >::~TaskQueue() +template< typename ExecSpace, typename MemorySpace> +TaskQueue< ExecSpace, MemorySpace>::~TaskQueue() { // Verify that queues are empty and ready count is zero @@ -97,10 +99,10 @@ TaskQueue< ExecSpace >::~TaskQueue() //---------------------------------------------------------------------------- -template< typename ExecSpace > +template< typename ExecSpace, typename MemorySpace> KOKKOS_FUNCTION -void TaskQueue< ExecSpace >::decrement - ( TaskQueue< ExecSpace >::task_root_type * task ) +void TaskQueue< ExecSpace, MemorySpace>::decrement + ( TaskQueue< ExecSpace, MemorySpace>::task_root_type * task ) { task_root_type volatile & t = *task ; @@ -121,8 +123,13 @@ void TaskQueue< ExecSpace >::decrement ( t.m_next == (task_root_type *) task_root_type::LockTag ) ) { // Reference count is zero and task is complete, deallocate. - TaskQueue< ExecSpace > * const queue = - static_cast< TaskQueue< ExecSpace > * >( t.m_queue ); + //TaskQueue< ExecSpace, MemorySpace> * const queue = + // static_cast( t.m_scheduler )->m_queue; + auto* const volatile queue = static_cast(t.m_queue); + + // TODO @tasking @minor DSH this should call the destructor for a non-trivially destructible type (possibly just ignore this in the old version, though?) + // (Can't just do this; it needs to be queued since it's device code + // if(task->m_destroy) task->m_destroy(task); queue->deallocate( task , t.m_alloc_size ); } @@ -133,32 +140,32 @@ void TaskQueue< ExecSpace >::decrement //---------------------------------------------------------------------------- -template< typename ExecSpace > +template< typename ExecSpace, typename MemorySpace> KOKKOS_FUNCTION -size_t TaskQueue< ExecSpace >::allocate_block_size( size_t n ) +size_t TaskQueue< ExecSpace, MemorySpace>::allocate_block_size( size_t n ) { return m_memory.allocate_block_size( n ); } -template< typename ExecSpace > +template< typename ExecSpace, typename MemorySpace> KOKKOS_FUNCTION -void * TaskQueue< ExecSpace >::allocate( size_t n ) +void * TaskQueue< ExecSpace, MemorySpace>::allocate( size_t n ) { void * const p = m_memory.allocate(n); if ( p ) { - Kokkos::atomic_increment( & m_accum_alloc ); + //Kokkos::atomic_increment( & m_accum_alloc ); Kokkos::atomic_increment( & m_count_alloc ); - if ( m_max_alloc < m_count_alloc ) m_max_alloc = m_count_alloc ; + //if ( m_max_alloc < m_count_alloc ) m_max_alloc = m_count_alloc ; } return p ; } -template< typename ExecSpace > +template< typename ExecSpace, typename MemorySpace> KOKKOS_FUNCTION -void TaskQueue< ExecSpace >::deallocate( void * p , size_t n ) +void TaskQueue< ExecSpace, MemorySpace>::deallocate( void * p , size_t n ) { m_memory.deallocate( p , n ); Kokkos::atomic_decrement( & m_count_alloc ); @@ -166,11 +173,11 @@ void TaskQueue< ExecSpace >::deallocate( void * p , size_t n ) //---------------------------------------------------------------------------- -template< typename ExecSpace > +template< typename ExecSpace, typename MemorySpace> KOKKOS_FUNCTION -bool TaskQueue< ExecSpace >::push_task - ( TaskQueue< ExecSpace >::task_root_type * volatile * const queue - , TaskQueue< ExecSpace >::task_root_type * const task +bool TaskQueue< ExecSpace, MemorySpace>::push_task + ( TaskQueue< ExecSpace, MemorySpace>::task_root_type * volatile * const queue + , TaskQueue< ExecSpace, MemorySpace>::task_root_type * const task ) { // Push task into a concurrently pushed and popped queue. @@ -200,20 +207,29 @@ bool TaskQueue< ExecSpace >::push_task Kokkos::abort("TaskQueue::push_task ERROR: already a member of another queue" ); } - task_root_type * y = *queue ; + // store the head of the queue + task_root_type * old_head = *queue ; - while ( lock != y ) { + while ( old_head != lock ) { - next = y ; + // set task->next to the head of the queue + next = old_head; // Do not proceed until 'next' has been stored. Kokkos::memory_fence(); - task_root_type * const x = y ; + // store the old head + task_root_type * const old_head_tmp = old_head; - y = Kokkos::atomic_compare_exchange(queue,y,task); + // attempt to swap task with the old head of the queue + // as if this were done atomically: + // if(*queue == old_head) { + // *queue = task; + // } + // old_head = *queue; + old_head = Kokkos::atomic_compare_exchange(queue, old_head, task); - if ( x == y ) return true ; + if(old_head_tmp == old_head) return true; } // Failed, replace 'task->m_next' value since 'task' remains @@ -229,11 +245,11 @@ bool TaskQueue< ExecSpace >::push_task //---------------------------------------------------------------------------- -template< typename ExecSpace > +template< typename ExecSpace, typename MemorySpace> KOKKOS_FUNCTION -typename TaskQueue< ExecSpace >::task_root_type * -TaskQueue< ExecSpace >::pop_ready_task - ( TaskQueue< ExecSpace >::task_root_type * volatile * const queue ) +typename TaskQueue< ExecSpace, MemorySpace>::task_root_type * +TaskQueue< ExecSpace, MemorySpace>::pop_ready_task + ( TaskQueue< ExecSpace, MemorySpace>::task_root_type * volatile * const queue ) { // Pop task from a concurrently pushed and popped ready task queue. // The queue is a linked list where 'task->m_next' form the links. @@ -280,6 +296,10 @@ TaskQueue< ExecSpace >::pop_ready_task task_root_type * volatile & next = task->m_next ; + // This algorithm is not lockfree because a adversarial scheduler could + // context switch this thread at this point and the rest of the threads + // calling this method would never make forward progress + *queue = next ; next = lock ; Kokkos::memory_fence(); @@ -304,10 +324,10 @@ TaskQueue< ExecSpace >::pop_ready_task //---------------------------------------------------------------------------- -template< typename ExecSpace > +template< typename ExecSpace, typename MemorySpace> KOKKOS_FUNCTION -void TaskQueue< ExecSpace >::schedule_runnable - ( TaskQueue< ExecSpace >::task_root_type * const task ) +void TaskQueue< ExecSpace, MemorySpace>::schedule_runnable + ( TaskQueue< ExecSpace, MemorySpace>::task_root_type * const task ) { // Schedule a runnable task upon construction / spawn // and upon completion of other tasks that 'task' is waiting on. @@ -389,6 +409,8 @@ void TaskQueue< ExecSpace >::schedule_runnable Kokkos::memory_fence(); + // If we don't have a dependency, or if pushing onto the wait queue of that dependency + // failed (since the only time that queue should be locked is when the task is transitioning to complete??!?) const bool is_ready = ( 0 == dep ) || ( ! push_task( & dep->m_wait , task ) ); @@ -431,10 +453,10 @@ void TaskQueue< ExecSpace >::schedule_runnable // from a queue and processed it as appropriate. } -template< typename ExecSpace > +template< typename ExecSpace, typename MemorySpace> KOKKOS_FUNCTION -void TaskQueue< ExecSpace >::schedule_aggregate - ( TaskQueue< ExecSpace >::task_root_type * const task ) +void TaskQueue< ExecSpace, MemorySpace>::schedule_aggregate + ( TaskQueue< ExecSpace, MemorySpace>::task_root_type * const task ) { // Schedule an aggregate task upon construction // and upon completion of other tasks that 'task' is waiting on. @@ -556,9 +578,9 @@ void TaskQueue< ExecSpace >::schedule_aggregate //---------------------------------------------------------------------------- -template< typename ExecSpace > +template< typename ExecSpace, typename MemorySpace> KOKKOS_FUNCTION -void TaskQueue< ExecSpace >::reschedule( task_root_type * task ) +void TaskQueue< ExecSpace, MemorySpace>::reschedule( task_root_type * task ) { // Precondition: // task is in Executing state @@ -578,10 +600,10 @@ void TaskQueue< ExecSpace >::reschedule( task_root_type * task ) //---------------------------------------------------------------------------- -template< typename ExecSpace > +template< typename ExecSpace, typename MemorySpace> KOKKOS_FUNCTION -void TaskQueue< ExecSpace >::complete - ( TaskQueue< ExecSpace >::task_root_type * task ) +void TaskQueue< ExecSpace, MemorySpace>::complete + ( TaskQueue< ExecSpace, MemorySpace>::task_root_type * task ) { // Complete a runnable task that has finished executing // or a when_all task when all of its dependeneces are complete. @@ -679,4 +701,5 @@ void TaskQueue< ExecSpace >::complete } /* namespace Kokkos */ #endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ +#endif /* #ifndef KOKKOS_IMPL_TASKQUEUE_IMPL_HPP */ diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskResult.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskResult.hpp new file mode 100644 index 0000000000..d45ebff00b --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_TaskResult.hpp @@ -0,0 +1,151 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +// Experimental unified task-data parallel manycore LDRD + +#ifndef KOKKOS_IMPL_TASKRESULT_HPP +#define KOKKOS_IMPL_TASKRESULT_HPP + +#include +#if defined( KOKKOS_ENABLE_TASKDAG ) + +#include +#include + +#include +#include + +#include +#include +#include + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +template< typename ResultType > +struct TaskResult { + + enum : int32_t { size = sizeof(ResultType) }; + + using reference_type = ResultType & ; + + template + KOKKOS_INLINE_FUNCTION static + ResultType * ptr( PoolAllocatedObjectBase* task ) + { + return reinterpret_cast< ResultType * > + ( reinterpret_cast< char * >(task) + task->get_allocation_size() - sizeof(ResultType) ); + } + + KOKKOS_INLINE_FUNCTION static + ResultType * ptr( TaskBase* task ) + { + return reinterpret_cast< ResultType * > + ( reinterpret_cast< char * >(task) + task->m_alloc_size - sizeof(ResultType) ); + } + + KOKKOS_INLINE_FUNCTION static + reference_type get( TaskBase* task ) + { return *ptr( task ); } + + template + KOKKOS_INLINE_FUNCTION static + reference_type get( TaskNode* task ) + { return *ptr( task ); } + + KOKKOS_INLINE_FUNCTION static + void destroy( TaskBase* task ) + { get(task).~ResultType(); } + + + //template + //KOKKOS_INLINE_FUNCTION static + //void destroy( TaskNode* task ) + //{ get(task).~ResultType(); } +}; + +template<> +struct TaskResult< void > { + + enum : int32_t { size = 0 }; + + using reference_type = void ; + + template + KOKKOS_INLINE_FUNCTION static + void* ptr( TaskNode* task ) + { return nullptr; } + + KOKKOS_INLINE_FUNCTION static + void * ptr( TaskBase* ) { return (void*) nullptr ; } + + template + KOKKOS_INLINE_FUNCTION static + reference_type get( TaskNode* task ) + { /* Should never be called */ } + + KOKKOS_INLINE_FUNCTION static + reference_type get( TaskBase* ) {} + + KOKKOS_INLINE_FUNCTION static + void destroy( TaskBase* task ) + { } + + //template + //KOKKOS_INLINE_FUNCTION static + //void destroy( TaskNode* task ) + //{ } +}; + +} /* namespace Impl */ +} /* namespace Kokkos */ + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ +#endif /* #ifndef KOKKOS_IMPL_TASKRESULT_HPP */ + diff --git a/lib/kokkos/core/src/impl/Kokkos_TaskTeamMember.hpp b/lib/kokkos/core/src/impl/Kokkos_TaskTeamMember.hpp new file mode 100644 index 0000000000..4bf3f4fa94 --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_TaskTeamMember.hpp @@ -0,0 +1,135 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_TASKTEAMMEMBER_HPP +#define KOKKOS_TASKTEAMMEMBER_HPP + +//---------------------------------------------------------------------------- + +#include +#if defined( KOKKOS_ENABLE_TASKDAG ) + +#include +#include +//---------------------------------------------------------------------------- + +#include +#include + +#include +#include +#include +#include +#include + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +template +class TaskTeamMemberAdapter : public TeamMember { +private: + + Scheduler m_scheduler; + +public: + + //---------------------------------------- + + // Forward everything but the Scheduler to the constructor of the TeamMember + // type that we're adapting + template + KOKKOS_INLINE_FUNCTION + explicit TaskTeamMemberAdapter( + typename std::enable_if< + std::is_constructible::value, + Scheduler + >::type arg_scheduler, + Args&&... args + ) // TODO @tasking @minor DSH noexcept specification + : TeamMember(std::forward(args)...), + m_scheduler(std::move(arg_scheduler).get_team_scheduler(this->league_rank())) + { } + + // (rule of 6 constructors) + + KOKKOS_INLINE_FUNCTION + TaskTeamMemberAdapter() = default; + + KOKKOS_INLINE_FUNCTION + TaskTeamMemberAdapter(TaskTeamMemberAdapter const&) = default; + + KOKKOS_INLINE_FUNCTION + TaskTeamMemberAdapter(TaskTeamMemberAdapter&&) = default; + + KOKKOS_INLINE_FUNCTION + TaskTeamMemberAdapter& operator=(TaskTeamMemberAdapter const&) = default; + + KOKKOS_INLINE_FUNCTION + TaskTeamMemberAdapter& operator=(TaskTeamMemberAdapter&&) = default; + + KOKKOS_INLINE_FUNCTION ~TaskTeamMemberAdapter() = default; + + //---------------------------------------- + + KOKKOS_INLINE_FUNCTION + Scheduler const& scheduler() const noexcept { return m_scheduler; } + + KOKKOS_INLINE_FUNCTION + Scheduler& scheduler() noexcept { return m_scheduler; } + + //---------------------------------------- + +}; + +} // end namespace Impl +} // namespace Kokkos + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ +#endif /* #ifndef KOKKOS_TASKTEAMMEMBER_HPP */ + diff --git a/lib/kokkos/core/src/impl/Kokkos_Traits.hpp b/lib/kokkos/core/src/impl/Kokkos_Traits.hpp index 475a696719..a5af82838f 100644 --- a/lib/kokkos/core/src/impl/Kokkos_Traits.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_Traits.hpp @@ -483,6 +483,54 @@ struct is_integral_constant< integral_constant > : public true_ enum { integral_value = v }; }; +//---------------------------------------------------------------------------- + +template +class TypeList; + +//---------------------------------------------------------------------------- + +template +struct ReverseTypeList; + +template +struct ReverseTypeList> { + template + struct impl { + using type = typename ReverseTypeList>::template impl::type; + }; + using type = typename impl<>::type; +}; + +template <> +struct ReverseTypeList> { + template + struct impl { + using type = TypeList; + }; + using type = TypeList<>; +}; + +//---------------------------------------------------------------------------- + +template +struct make_all_extents_into_pointers +{ + using type = T; +}; + +template +struct make_all_extents_into_pointers +{ + using type = typename make_all_extents_into_pointers::type*; +}; + +template +struct make_all_extents_into_pointers +{ + using type = typename make_all_extents_into_pointers::type*; +}; + } // namespace Impl } // namespace Kokkos diff --git a/lib/kokkos/core/src/impl/Kokkos_VLAEmulation.hpp b/lib/kokkos/core/src/impl/Kokkos_VLAEmulation.hpp new file mode 100644 index 0000000000..48e1851e60 --- /dev/null +++ b/lib/kokkos/core/src/impl/Kokkos_VLAEmulation.hpp @@ -0,0 +1,295 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#ifndef KOKKOS_IMPL_VLAEMULATION_HPP +#define KOKKOS_IMPL_VLAEMULATION_HPP + +#include +#if defined( KOKKOS_ENABLE_TASKDAG ) + + +#include + +#include // KOKKOS_EXPECTS + +#include // std::is_abstract<>, ... + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +namespace Kokkos { +namespace Impl { + +template < + class Derived, + class VLAValueType, + class EntryCountType = int32_t +> +struct ObjectWithVLAEmulation; + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +/** @brief Attorney to enable private CRTP inheritance from ObjectWithVLAEmulation + */ +struct VLAEmulationAccess { +private: + + template + friend struct ObjectWithVLAEmulation; + + template + KOKKOS_FORCEINLINE_FUNCTION + static constexpr Derived* + _cast_to_derived(ObjectWithVLAEmulation* base) noexcept + { + return static_cast(base); + } + + template + KOKKOS_FORCEINLINE_FUNCTION + static constexpr Derived const* + _cast_to_derived(ObjectWithVLAEmulation const* base) noexcept + { + return static_cast(base); + } + +}; + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +/** \brief A CRTP base class for a type that includes a variable-length array by allocation + * + * The storage for the derived type must be allocated manually and the objects + * (both derived type and VLA objects) must be constructed with placement new. + * Obviously, this can't be done for objects on the stack. + * + * Note: Though most uses of this currently delete the copy and move constructor + * in the `Derived` type, this type is intended to have value semantics. + * + * \todo @documentation elaborate on implications of value semantics for this class template + * + */ +template < + class Derived, + class VLAValueType, + class EntryCountType /* = int32_t */ +> +struct ObjectWithVLAEmulation { +public: + + using object_type = Derived; + using vla_value_type = VLAValueType; + using vla_entry_count_type = EntryCountType; + + using iterator = VLAValueType*; + using const_iterator = typename std::add_const::type*; + + + // TODO @tasking @minor DSH require that Derived be marked final? (note that std::is_final is C++14) + // TODO @tasking @minor DSH delete non-placement operator new for Derived type? + +private: + + vla_entry_count_type m_num_entries; + + // CRTP boilerplate + + KOKKOS_FORCEINLINE_FUNCTION + /* KOKKOS_CONSTEXPR_14 */ + Derived* _this() noexcept { return VLAEmulationAccess::_cast_to_derived(this); } + + KOKKOS_FORCEINLINE_FUNCTION + /* KOKKOS_CONSTEXPR_14 */ + Derived const* _this() const noexcept { return VLAEmulationAccess::_cast_to_derived(this); } + + // Note: can't be constexpr because of reinterpret_cast + KOKKOS_FORCEINLINE_FUNCTION + /* KOKKOS_CONSTEXPR_14 */ + vla_value_type* _vla_pointer() noexcept { + // The data starts right after the aligned storage of Derived + return reinterpret_cast(_this() + 1); + } + + // Note: can't be constexpr because of reinterpret_cast + KOKKOS_FORCEINLINE_FUNCTION + /* KOKKOS_CONSTEXPR_14 */ + vla_value_type const* _vla_pointer() const noexcept { + // The data starts right after the aligned storage of Derived + return reinterpret_cast(_this() + 1); + } + +public: + + KOKKOS_INLINE_FUNCTION + static /* KOKKOS_CONSTEXPR_14 */ size_t + required_allocation_size(vla_entry_count_type num_vla_entries) { + KOKKOS_EXPECTS(num_vla_entries >= 0); + return sizeof(Derived) + num_vla_entries * sizeof(VLAValueType); + } + + //---------------------------------------------------------------------------- + // {{{2 + + // TODO @tasking @optimization DSH specialization for trivially constructible VLAValueType? + // TODO @tasking @minor DSH SFINAE-out this constructor for non-default contructible vla_value_types + KOKKOS_INLINE_FUNCTION + explicit + ObjectWithVLAEmulation(vla_entry_count_type num_entries) + noexcept(noexcept(vla_value_type())) + : m_num_entries(num_entries) + { + // Note: We can't do this at class scope because it unnecessarily requires + // object_type to be a complete type + static_assert( + alignof(object_type) >= alignof(vla_value_type), + "Can't append emulated variable length array of type with greater alignment than" + " the type to which the VLA is being appended" + ); + + // Note: We can't do this at class scope because it unnecessarily requires + // vla_value_type to be a complete type + static_assert( + not std::is_abstract::value, + "Can't use abstract type with VLA emulation" + ); + + KOKKOS_EXPECTS(num_entries >= 0); + for(vla_entry_count_type i = 0; i < m_num_entries; ++i) { + new (_vla_pointer() + i) vla_value_type(); + } + } + + KOKKOS_INLINE_FUNCTION + ~ObjectWithVLAEmulation() + noexcept(noexcept(std::declval().~vla_value_type())) + { + for(auto&& value : *this) { value.~vla_value_type(); } + } + + // TODO @tasking @new_feature DSH constrained analogs for move and copy ctors and assignment ops + // TODO @tasking @new_feature DSH forwarding in_place constructor + // TODO @tasking @new_feature DSH initializer_list constructor? + + // end Constructors, destructor, and assignment }}}2 + //---------------------------------------------------------------------------- + + + KOKKOS_INLINE_FUNCTION + constexpr EntryCountType n_vla_entries() const noexcept { return m_num_entries; } + + + //---------------------------------------------------------------------------- + // {{{2 + + KOKKOS_INLINE_FUNCTION + object_type& object() & { return static_cast(*this); } + + KOKKOS_INLINE_FUNCTION + object_type const& object() const & { return static_cast(*this); } + + KOKKOS_INLINE_FUNCTION + object_type&& object() && { return static_cast(*this); } + + + KOKKOS_INLINE_FUNCTION + vla_value_type& vla_value_at(vla_entry_count_type n) & + { + KOKKOS_EXPECTS(n < n_vla_entries()); + return _vla_pointer()[n]; + } + + KOKKOS_INLINE_FUNCTION + vla_value_type const& vla_value_at(vla_entry_count_type n) const & + { + KOKKOS_EXPECTS(n < n_vla_entries()); + return _vla_pointer()[n]; + } + + KOKKOS_INLINE_FUNCTION + vla_value_type& vla_value_at(vla_entry_count_type n) && + { + KOKKOS_EXPECTS(n < n_vla_entries()); + return _vla_pointer()[n]; + } + + // end Accessing the object and the VLA values }}}2 + //---------------------------------------------------------------------------- + + + //---------------------------------------------------------------------------- + // {{{2 + + KOKKOS_INLINE_FUNCTION + iterator begin() noexcept { return _vla_pointer(); } + + KOKKOS_INLINE_FUNCTION + const_iterator begin() const noexcept { return _vla_pointer(); } + + KOKKOS_INLINE_FUNCTION + const_iterator cbegin() noexcept { return _vla_pointer(); } + + KOKKOS_INLINE_FUNCTION + iterator end() noexcept { return _vla_pointer() + m_num_entries; } + + KOKKOS_INLINE_FUNCTION + const_iterator end() const noexcept { return _vla_pointer() + m_num_entries; } + + KOKKOS_INLINE_FUNCTION + const_iterator cend() noexcept { return _vla_pointer() + m_num_entries; } + + // end Iterators }}}2 + //---------------------------------------------------------------------------- + +}; + +} /* namespace Impl */ +} /* namespace Kokkos */ + +//---------------------------------------------------------------------------- +//---------------------------------------------------------------------------- + +#endif /* #if defined( KOKKOS_ENABLE_TASKDAG ) */ +#endif /* #ifndef KOKKOS_IMPL_VLAEMULATION_HPP */ + diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp index e1539d10b0..07774da279 100644 --- a/lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_ViewArray.hpp @@ -367,6 +367,8 @@ public: // Can only convert to View::array_type + enum { is_assignable_data_type = std::is_same< typename DstTraits::data_type , typename SrcTraits::scalar_array_type >::value && + (DstTraits::rank==SrcTraits::rank+1)}; enum { is_assignable = std::is_same< typename DstTraits::data_type , typename SrcTraits::scalar_array_type >::value && std::is_same< typename DstTraits::array_layout , typename SrcTraits::array_layout >::value }; diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp index 773f336281..b2d8dea20a 100644 --- a/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_ViewMapping.hpp @@ -50,6 +50,7 @@ #include #include #include +#include #include #include #include @@ -275,7 +276,7 @@ struct ALL_t { constexpr const ALL_t & operator()() const { return *this ; } KOKKOS_INLINE_FUNCTION - constexpr bool operator == ( const ALL_t & right) const { return true;} + constexpr bool operator == ( const ALL_t & ) const { return true;} }; }} // namespace Kokkos::Impl @@ -1548,7 +1549,7 @@ struct ViewOffset< Dimension , Kokkos::LayoutRight template< class DimRHS > KOKKOS_INLINE_FUNCTION constexpr ViewOffset - ( const ViewOffset< DimRHS , Kokkos::LayoutRight , void > & rhs + ( const ViewOffset< DimRHS , Kokkos::LayoutRight , void > & , const SubviewExtents< DimRHS::rank , dimension_type::rank > & sub ) : m_dim( sub.range_extent(0) , 0, 0, 0, 0, 0, 0, 0 ) @@ -2319,7 +2320,7 @@ struct ViewDataHandle< Traits , && std::is_same< typename Traits::specialize , void >::value && - Traits::memory_traits::Atomic + Traits::memory_traits::is_atomic )>::type > { typedef typename Traits::value_type value_type ; @@ -2348,16 +2349,16 @@ struct ViewDataHandle< Traits , typename std::enable_if<( std::is_same< typename Traits::specialize , void >::value && - (!Traits::memory_traits::Aligned) + (!Traits::memory_traits::is_aligned) && - Traits::memory_traits::Restrict + Traits::memory_traits::is_restrict #ifdef KOKKOS_ENABLE_CUDA && (!( std::is_same< typename Traits::memory_space,Kokkos::CudaSpace>::value || std::is_same< typename Traits::memory_space,Kokkos::CudaUVMSpace>::value )) #endif && - (!Traits::memory_traits::Atomic) + (!Traits::memory_traits::is_atomic) )>::type > { typedef typename Traits::value_type value_type ; @@ -2366,17 +2367,17 @@ struct ViewDataHandle< Traits , typedef Kokkos::Impl::SharedAllocationTracker track_type ; KOKKOS_INLINE_FUNCTION - static handle_type assign( value_type * arg_data_ptr + static value_type* assign( value_type * arg_data_ptr , track_type const & /*arg_tracker*/ ) { - return handle_type( arg_data_ptr ); + return (value_type*)( arg_data_ptr ); } KOKKOS_INLINE_FUNCTION - static handle_type assign( handle_type const arg_data_ptr + static value_type* assign( handle_type const arg_data_ptr , size_t offset ) { - return handle_type( arg_data_ptr + offset ); + return (value_type*)( arg_data_ptr + offset ); } }; @@ -2385,16 +2386,16 @@ struct ViewDataHandle< Traits , typename std::enable_if<( std::is_same< typename Traits::specialize , void >::value && - Traits::memory_traits::Aligned + Traits::memory_traits::is_aligned && - (!Traits::memory_traits::Restrict) + (!Traits::memory_traits::is_restrict) #ifdef KOKKOS_ENABLE_CUDA && (!( std::is_same< typename Traits::memory_space,Kokkos::CudaSpace>::value || std::is_same< typename Traits::memory_space,Kokkos::CudaUVMSpace>::value )) #endif && - (!Traits::memory_traits::Atomic) + (!Traits::memory_traits::is_atomic) )>::type > { typedef typename Traits::value_type value_type ; @@ -2428,16 +2429,16 @@ struct ViewDataHandle< Traits , typename std::enable_if<( std::is_same< typename Traits::specialize , void >::value && - Traits::memory_traits::Aligned + Traits::memory_traits::is_aligned && - Traits::memory_traits::Restrict + Traits::memory_traits::is_restrict #ifdef KOKKOS_ENABLE_CUDA && (!( std::is_same< typename Traits::memory_space,Kokkos::CudaSpace>::value || std::is_same< typename Traits::memory_space,Kokkos::CudaUVMSpace>::value )) #endif && - (!Traits::memory_traits::Atomic) + (!Traits::memory_traits::is_atomic) )>::type > { typedef typename Traits::value_type value_type ; @@ -2446,23 +2447,23 @@ struct ViewDataHandle< Traits , typedef Kokkos::Impl::SharedAllocationTracker track_type ; KOKKOS_INLINE_FUNCTION - static handle_type assign( value_type * arg_data_ptr + static value_type* assign( value_type * arg_data_ptr , track_type const & /*arg_tracker*/ ) { if ( reinterpret_cast(arg_data_ptr) % Impl::MEMORY_ALIGNMENT ) { Kokkos::abort("Assigning NonAligned View or Pointer to Kokkos::View with Aligned attribute"); } - return handle_type( arg_data_ptr ); + return (value_type*)( arg_data_ptr ); } KOKKOS_INLINE_FUNCTION - static handle_type assign( handle_type const arg_data_ptr + static value_type* assign( handle_type const arg_data_ptr , size_t offset ) { if ( reinterpret_cast(arg_data_ptr+offset) % Impl::MEMORY_ALIGNMENT ) { Kokkos::abort("Assigning NonAligned View or Pointer to Kokkos::View with Aligned attribute"); } - return handle_type( arg_data_ptr + offset ); + return (value_type*)( arg_data_ptr + offset ); } }; }} // namespace Kokkos::Impl @@ -2955,7 +2956,8 @@ private: }; public: - + enum { is_assignable_data_type = is_assignable_value_type && + is_assignable_dimension }; enum { is_assignable = is_assignable_space && is_assignable_value_type && is_assignable_dimension && @@ -3052,7 +3054,8 @@ private: , typename SrcTraits::dimension >::value }; public: - + enum { is_assignable_data_type = is_assignable_value_type && + is_assignable_dimension }; enum { is_assignable = is_assignable_space && is_assignable_value_type && is_assignable_dimension }; @@ -3062,7 +3065,7 @@ public: typedef ViewMapping< SrcTraits , void > SrcType ; KOKKOS_INLINE_FUNCTION - static bool assignable_layout_check(DstType & dst, const SrcType & src) //Runtime check + static bool assignable_layout_check(DstType &, const SrcType & src) //Runtime check { size_t strides[9]; bool assignable = true; @@ -3134,6 +3137,73 @@ public: // Subview mapping. // Deduce destination view type from source view traits and subview arguments +template +struct SubViewDataTypeImpl; + +/* base case */ +template +struct SubViewDataTypeImpl< + void, + ValueType, + Experimental::Extents<> +> +{ using type = ValueType; }; + +/* for integral args, subview doesn't have that dimension */ +template +struct SubViewDataTypeImpl< + typename std::enable_if::type>::value>::type, + ValueType, + Experimental::Extents, + Integral, Args... +> : SubViewDataTypeImpl< + void, ValueType, + Experimental::Extents, + Args... + > +{ }; + + +/* for ALL slice, subview has the same dimension */ +template +struct SubViewDataTypeImpl< + void, + ValueType, + Experimental::Extents, + ALL_t, Args... +> : SubViewDataTypeImpl< + void, typename ApplyExtent::type, + Experimental::Extents, + Args... + > +{ }; + + +/* for pair-style slice, subview has dynamic dimension, since pair doesn't give static sizes */ +/* Since we don't allow interleaving of dynamic and static extents, make all of the dimensions to the left dynamic */ +template +struct SubViewDataTypeImpl< + typename std::enable_if::value>::type, + ValueType, + Experimental::Extents, + PairLike, Args... +> : SubViewDataTypeImpl< + void, typename make_all_extents_into_pointers::type*, + Experimental::Extents, + Args... + > +{ }; + + +template +struct SubViewDataType + : SubViewDataTypeImpl< + void, ValueType, Exts, Args... + > +{ }; + +//---------------------------------------------------------------------------- + template< class SrcTraits , class ... Args > struct ViewMapping < typename std::enable_if<( @@ -3201,17 +3271,25 @@ private: typedef typename SrcTraits::value_type value_type ; - typedef typename std::conditional< rank == 0 , value_type , - typename std::conditional< rank == 1 , value_type * , - typename std::conditional< rank == 2 , value_type ** , - typename std::conditional< rank == 3 , value_type *** , - typename std::conditional< rank == 4 , value_type **** , - typename std::conditional< rank == 5 , value_type ***** , - typename std::conditional< rank == 6 , value_type ****** , - typename std::conditional< rank == 7 , value_type ******* , - value_type ******** - >::type >::type >::type >::type >::type >::type >::type >::type - data_type ; + using data_type = + typename SubViewDataType< + value_type, + typename Kokkos::Impl::ParseViewExtents< + typename SrcTraits::data_type + >::type, + Args... + >::type; + //typedef typename std::conditional< rank == 0 , value_type , + // typename std::conditional< rank == 1 , value_type * , + // typename std::conditional< rank == 2 , value_type ** , + // typename std::conditional< rank == 3 , value_type *** , + // typename std::conditional< rank == 4 , value_type **** , + // typename std::conditional< rank == 5 , value_type ***** , + // typename std::conditional< rank == 6 , value_type ****** , + // typename std::conditional< rank == 7 , value_type ******* , + // value_type ******** + // >::type >::type >::type >::type >::type >::type >::type >::type + // data_type ; public: diff --git a/lib/kokkos/core/src/impl/Kokkos_ViewTile.hpp b/lib/kokkos/core/src/impl/Kokkos_ViewTile.hpp index 716b9ceca5..a8645db451 100644 --- a/lib/kokkos/core/src/impl/Kokkos_ViewTile.hpp +++ b/lib/kokkos/core/src/impl/Kokkos_ViewTile.hpp @@ -50,6 +50,9 @@ namespace Kokkos { namespace Impl { +// =========================================================================== +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE + // View mapping for rank two tiled array template< class L > @@ -208,11 +211,17 @@ struct ViewMapping } }; +#endif // KOKKOS_ENABLE_DEPRECATED_CODE +// =============================================================================== + } /* namespace Impl */ } /* namespace Kokkos */ namespace Kokkos { +// ============================================================================== +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE + template< typename T , unsigned N0 , unsigned N1 , class ... P > KOKKOS_INLINE_FUNCTION Kokkos::View< T[N0][N1] , LayoutLeft , P... > @@ -229,6 +238,9 @@ tile_subview( const Kokkos::View,P...> & ( src , SrcLayout() , i_tile0 , i_tile1 ); } +#endif // KOKKOS_ENABLE_DEPRECATED_CODE +// =============================================================================== + } /* namespace Kokkos */ //---------------------------------------------------------------------------- diff --git a/lib/kokkos/core/unit_test/CMakeLists.txt b/lib/kokkos/core/unit_test/CMakeLists.txt index fad4e1d45e..6a480daa8d 100644 --- a/lib/kokkos/core/unit_test/CMakeLists.txt +++ b/lib/kokkos/core/unit_test/CMakeLists.txt @@ -11,6 +11,7 @@ IF(NOT KOKKOS_HAS_TRILINOS) ENDIF() SET(GTEST_SOURCE_DIR ${${PARENT_PACKAGE_NAME}_SOURCE_DIR}/tpls/gtest) +# TODO get the C++ standard flag from KOKKOS_CXX_STANDARD SET(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -DGTEST_HAS_PTHREAD=0") INCLUDE_DIRECTORIES(${GTEST_SOURCE_DIR}) @@ -21,6 +22,17 @@ TRIBITS_ADD_LIBRARY( TESTONLY ) +IF(NOT KOKKOS_HAS_TRILINOS) +target_compile_options( + kokkos_gtest + PUBLIC $<$:${KOKKOS_CXX_FLAGS}> +) +target_link_libraries( + kokkos_gtest + PUBLIC ${KOKKOS_LD_FLAGS} +) +ENDIF() + # # Define the tests # @@ -29,69 +41,212 @@ INCLUDE_DIRECTORIES(${CMAKE_CURRENT_BINARY_DIR}) INCLUDE_DIRECTORIES(REQUIRED_DURING_INSTALLATION_TESTING ${CMAKE_CURRENT_SOURCE_DIR}) IF(Kokkos_ENABLE_Serial) - TRIBITS_ADD_EXECUTABLE_AND_TEST( - UnitTest_Serial - SOURCES - UnitTestMainInit.cpp - serial/TestSerial_AtomicOperations_int.cpp - serial/TestSerial_AtomicOperations_unsignedint.cpp - serial/TestSerial_AtomicOperations_longint.cpp - serial/TestSerial_AtomicOperations_unsignedlongint.cpp - serial/TestSerial_AtomicOperations_longlongint.cpp - serial/TestSerial_AtomicOperations_double.cpp - serial/TestSerial_AtomicOperations_float.cpp - serial/TestSerial_AtomicViews.cpp - serial/TestSerial_Atomics.cpp - serial/TestSerial_Complex.cpp - serial/TestSerial_Init.cpp - serial/TestSerial_MDRange_a.cpp - serial/TestSerial_MDRange_b.cpp - serial/TestSerial_MDRange_c.cpp - serial/TestSerial_MDRange_d.cpp - serial/TestSerial_MDRange_e.cpp - serial/TestSerial_Other.cpp - serial/TestSerial_RangePolicy.cpp - serial/TestSerial_Reductions.cpp - serial/TestSerial_Reducers_a.cpp - serial/TestSerial_Reducers_b.cpp - serial/TestSerial_Reducers_c.cpp - serial/TestSerial_Reducers_d.cpp - serial/TestSerial_Scan.cpp - serial/TestSerial_SharedAlloc.cpp - serial/TestSerial_SubView_a.cpp - serial/TestSerial_SubView_b.cpp - serial/TestSerial_SubView_c01.cpp - serial/TestSerial_SubView_c02.cpp - serial/TestSerial_SubView_c03.cpp - serial/TestSerial_SubView_c04.cpp - serial/TestSerial_SubView_c05.cpp - serial/TestSerial_SubView_c06.cpp - serial/TestSerial_SubView_c07.cpp - serial/TestSerial_SubView_c08.cpp - serial/TestSerial_SubView_c09.cpp - serial/TestSerial_SubView_c10.cpp - serial/TestSerial_SubView_c11.cpp - serial/TestSerial_SubView_c12.cpp - serial/TestSerial_SubView_c13.cpp - serial/TestSerial_Team.cpp - serial/TestSerial_TeamReductionScan.cpp - serial/TestSerial_TeamScratch.cpp - serial/TestSerial_ViewAPI_a.cpp - serial/TestSerial_ViewAPI_b.cpp - serial/TestSerial_ViewAPI_c.cpp - serial/TestSerial_ViewAPI_d.cpp - serial/TestSerial_ViewAPI_e.cpp - serial/TestSerial_ViewMapping_a.cpp - serial/TestSerial_ViewMapping_b.cpp - serial/TestSerial_ViewMapping_subview.cpp - serial/TestSerial_ViewOfClass.cpp - serial/TestSerial_Crs.cpp - serial/TestSerial_WorkGraph.cpp - COMM serial mpi - NUM_MPI_PROCS 1 - FAIL_REGULAR_EXPRESSION " FAILED " - TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} - ) + IF(KOKKOS_SEPARATE_TESTS) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_Serial_Atomics + SOURCES + UnitTestMainInit.cpp + serial/TestSerial_AtomicOperations_int.cpp + serial/TestSerial_AtomicOperations_unsignedint.cpp + serial/TestSerial_AtomicOperations_longint.cpp + serial/TestSerial_AtomicOperations_unsignedlongint.cpp + serial/TestSerial_AtomicOperations_longlongint.cpp + serial/TestSerial_AtomicOperations_double.cpp + serial/TestSerial_AtomicOperations_float.cpp + serial/TestSerial_AtomicOperations_complexdouble.cpp + serial/TestSerial_AtomicOperations_complexfloat.cpp + serial/TestSerial_AtomicViews.cpp + serial/TestSerial_Atomics.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_Serial_SubView + SOURCES + UnitTestMainInit.cpp + serial/TestSerial_SubView_a.cpp + serial/TestSerial_SubView_b.cpp + serial/TestSerial_SubView_c01.cpp + serial/TestSerial_SubView_c02.cpp + serial/TestSerial_SubView_c03.cpp + serial/TestSerial_SubView_c04.cpp + serial/TestSerial_SubView_c05.cpp + serial/TestSerial_SubView_c06.cpp + serial/TestSerial_SubView_c07.cpp + serial/TestSerial_SubView_c08.cpp + serial/TestSerial_SubView_c09.cpp + serial/TestSerial_SubView_c10.cpp + serial/TestSerial_SubView_c11.cpp + serial/TestSerial_SubView_c12.cpp + serial/TestSerial_SubView_c13.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_Serial_ViewAPI + SOURCES + UnitTestMainInit.cpp + serial/TestSerial_ViewAPI_a.cpp + serial/TestSerial_ViewAPI_b.cpp + serial/TestSerial_ViewAPI_c.cpp + serial/TestSerial_ViewAPI_d.cpp + serial/TestSerial_ViewAPI_e.cpp + serial/TestSerial_ViewOfClass.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_Serial_ViewMapping + SOURCES + UnitTestMainInit.cpp + serial/TestSerial_ViewMapping_a.cpp + serial/TestSerial_ViewMapping_b.cpp + serial/TestSerial_ViewMapping_subview.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_Serial_Reducers + SOURCES + UnitTestMainInit.cpp + serial/TestSerial_Reductions.cpp + serial/TestSerial_Reducers_a.cpp + serial/TestSerial_Reducers_b.cpp + serial/TestSerial_Reducers_c.cpp + serial/TestSerial_Reducers_d.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_Serial_MDRange + SOURCES + UnitTestMainInit.cpp + serial/TestSerial_MDRange_a.cpp + serial/TestSerial_MDRange_b.cpp + serial/TestSerial_MDRange_c.cpp + serial/TestSerial_MDRange_d.cpp + serial/TestSerial_MDRange_e.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_Serial_Team + SOURCES + UnitTestMainInit.cpp + serial/TestSerial_Team.cpp + serial/TestSerial_TeamReductionScan.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_Serial_Tasking + SOURCES + UnitTestMainInit.cpp + serial/TestSerial_Task.cpp + serial/TestSerial_WorkGraph.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_Serial_Misc + SOURCES + UnitTestMainInit.cpp + serial/TestSerial_Complex.cpp + serial/TestSerial_Init.cpp + serial/TestSerial_Other.cpp + serial/TestSerial_RangePolicy.cpp + serial/TestSerial_Scan.cpp + serial/TestSerial_SharedAlloc.cpp + serial/TestSerial_Crs.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + ELSE() + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_Serial + SOURCES + UnitTestMainInit.cpp + serial/TestSerial_AtomicOperations_int.cpp + serial/TestSerial_AtomicOperations_unsignedint.cpp + serial/TestSerial_AtomicOperations_longint.cpp + serial/TestSerial_AtomicOperations_unsignedlongint.cpp + serial/TestSerial_AtomicOperations_longlongint.cpp + serial/TestSerial_AtomicOperations_double.cpp + serial/TestSerial_AtomicOperations_float.cpp + serial/TestSerial_AtomicOperations_complexdouble.cpp + serial/TestSerial_AtomicOperations_complexfloat.cpp + serial/TestSerial_AtomicViews.cpp + serial/TestSerial_Atomics.cpp + serial/TestSerial_Complex.cpp + serial/TestSerial_Init.cpp + serial/TestSerial_MDRange_a.cpp + serial/TestSerial_MDRange_b.cpp + serial/TestSerial_MDRange_c.cpp + serial/TestSerial_MDRange_d.cpp + serial/TestSerial_MDRange_e.cpp + serial/TestSerial_Other.cpp + serial/TestSerial_RangePolicy.cpp + serial/TestSerial_Reductions.cpp + serial/TestSerial_Reducers_a.cpp + serial/TestSerial_Reducers_b.cpp + serial/TestSerial_Reducers_c.cpp + serial/TestSerial_Reducers_d.cpp + serial/TestSerial_Scan.cpp + serial/TestSerial_SharedAlloc.cpp + serial/TestSerial_SubView_a.cpp + serial/TestSerial_SubView_b.cpp + serial/TestSerial_SubView_c01.cpp + serial/TestSerial_SubView_c02.cpp + serial/TestSerial_SubView_c03.cpp + serial/TestSerial_SubView_c04.cpp + serial/TestSerial_SubView_c05.cpp + serial/TestSerial_SubView_c06.cpp + serial/TestSerial_SubView_c07.cpp + serial/TestSerial_SubView_c08.cpp + serial/TestSerial_SubView_c09.cpp + serial/TestSerial_SubView_c10.cpp + serial/TestSerial_SubView_c11.cpp + serial/TestSerial_SubView_c12.cpp + serial/TestSerial_SubView_c13.cpp + serial/TestSerial_Task.cpp + serial/TestSerial_Team.cpp + serial/TestSerial_TeamReductionScan.cpp + serial/TestSerial_TeamScratch.cpp + serial/TestSerial_ViewAPI_a.cpp + serial/TestSerial_ViewAPI_b.cpp + serial/TestSerial_ViewAPI_c.cpp + serial/TestSerial_ViewAPI_d.cpp + serial/TestSerial_ViewAPI_e.cpp + serial/TestSerial_ViewMapping_a.cpp + serial/TestSerial_ViewMapping_b.cpp + serial/TestSerial_ViewMapping_subview.cpp + serial/TestSerial_ViewOfClass.cpp + serial/TestSerial_Crs.cpp + serial/TestSerial_WorkGraph.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + ENDIF() ENDIF() IF(Kokkos_ENABLE_Pthread) @@ -106,6 +261,8 @@ IF(Kokkos_ENABLE_Pthread) threads/TestThreads_AtomicOperations_longlongint.cpp threads/TestThreads_AtomicOperations_double.cpp threads/TestThreads_AtomicOperations_float.cpp + threads/TestThreads_AtomicOperations_complexdouble.cpp + threads/TestThreads_AtomicOperations_complexfloat.cpp threads/TestThreads_AtomicViews.cpp threads/TestThreads_Atomics.cpp threads/TestThreads_Complex.cpp @@ -161,75 +318,305 @@ IF(Kokkos_ENABLE_Pthread) ENDIF() IF(Kokkos_ENABLE_OpenMP) + IF(KOKKOS_SEPARATE_TESTS) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_OpenMP_Atomics + SOURCES + UnitTestMainInit.cpp + openmp/TestOpenMP_AtomicOperations_int.cpp + openmp/TestOpenMP_AtomicOperations_unsignedint.cpp + openmp/TestOpenMP_AtomicOperations_longint.cpp + openmp/TestOpenMP_AtomicOperations_unsignedlongint.cpp + openmp/TestOpenMP_AtomicOperations_longlongint.cpp + openmp/TestOpenMP_AtomicOperations_double.cpp + openmp/TestOpenMP_AtomicOperations_float.cpp + openmp/TestOpenMP_AtomicOperations_complexdouble.cpp + openmp/TestOpenMP_AtomicOperations_complexfloat.cpp + openmp/TestOpenMP_AtomicViews.cpp + openmp/TestOpenMP_Atomics.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_OpenMP_SubView + SOURCES + UnitTestMainInit.cpp + openmp/TestOpenMP_SubView_a.cpp + openmp/TestOpenMP_SubView_b.cpp + openmp/TestOpenMP_SubView_c01.cpp + openmp/TestOpenMP_SubView_c02.cpp + openmp/TestOpenMP_SubView_c03.cpp + openmp/TestOpenMP_SubView_c04.cpp + openmp/TestOpenMP_SubView_c05.cpp + openmp/TestOpenMP_SubView_c06.cpp + openmp/TestOpenMP_SubView_c07.cpp + openmp/TestOpenMP_SubView_c08.cpp + openmp/TestOpenMP_SubView_c09.cpp + openmp/TestOpenMP_SubView_c10.cpp + openmp/TestOpenMP_SubView_c11.cpp + openmp/TestOpenMP_SubView_c12.cpp + openmp/TestOpenMP_SubView_c13.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_OpenMP_ViewAPI + SOURCES + UnitTestMainInit.cpp + openmp/TestOpenMP_ViewAPI_a.cpp + openmp/TestOpenMP_ViewAPI_b.cpp + openmp/TestOpenMP_ViewAPI_c.cpp + openmp/TestOpenMP_ViewAPI_d.cpp + openmp/TestOpenMP_ViewAPI_e.cpp + openmp/TestOpenMP_ViewOfClass.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_OpenMP_ViewMapping + SOURCES + UnitTestMainInit.cpp + openmp/TestOpenMP_ViewMapping_a.cpp + openmp/TestOpenMP_ViewMapping_b.cpp + openmp/TestOpenMP_ViewMapping_subview.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_OpenMP_Reducers + SOURCES + UnitTestMainInit.cpp + openmp/TestOpenMP_Reductions.cpp + openmp/TestOpenMP_Reducers_a.cpp + openmp/TestOpenMP_Reducers_b.cpp + openmp/TestOpenMP_Reducers_c.cpp + openmp/TestOpenMP_Reducers_d.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_OpenMP_MDRange + SOURCES + UnitTestMainInit.cpp + openmp/TestOpenMP_MDRange_a.cpp + openmp/TestOpenMP_MDRange_b.cpp + openmp/TestOpenMP_MDRange_c.cpp + openmp/TestOpenMP_MDRange_d.cpp + openmp/TestOpenMP_MDRange_e.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_OpenMP_Team + SOURCES + UnitTestMainInit.cpp + openmp/TestOpenMP_Team.cpp + openmp/TestOpenMP_TeamReductionScan.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_OpenMP_Tasking + SOURCES + UnitTestMainInit.cpp + openmp/TestOpenMP_Task.cpp + openmp/TestOpenMP_WorkGraph.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_OpenMP_Misc + SOURCES + UnitTestMainInit.cpp + openmp/TestOpenMP_Complex.cpp + openmp/TestOpenMP_Init.cpp + openmp/TestOpenMP_Other.cpp + openmp/TestOpenMP_RangePolicy.cpp + openmp/TestOpenMP_Scan.cpp + openmp/TestOpenMP_SharedAlloc.cpp + openmp/TestOpenMP_Crs.cpp + openmp/TestOpenMP_UniqueToken.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_OpenMPInterOp + SOURCES + UnitTestMain.cpp + openmp/TestOpenMP_InterOp.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + ELSE() + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_OpenMP + SOURCES + UnitTestMainInit.cpp + openmp/TestOpenMP_AtomicOperations_int.cpp + openmp/TestOpenMP_AtomicOperations_unsignedint.cpp + openmp/TestOpenMP_AtomicOperations_longint.cpp + openmp/TestOpenMP_AtomicOperations_unsignedlongint.cpp + openmp/TestOpenMP_AtomicOperations_longlongint.cpp + openmp/TestOpenMP_AtomicOperations_double.cpp + openmp/TestOpenMP_AtomicOperations_float.cpp + openmp/TestOpenMP_AtomicOperations_complexdouble.cpp + openmp/TestOpenMP_AtomicOperations_complexfloat.cpp + openmp/TestOpenMP_AtomicViews.cpp + openmp/TestOpenMP_Atomics.cpp + openmp/TestOpenMP_Complex.cpp + openmp/TestOpenMP_Init.cpp + openmp/TestOpenMP_MDRange_a.cpp + openmp/TestOpenMP_MDRange_b.cpp + openmp/TestOpenMP_MDRange_c.cpp + openmp/TestOpenMP_MDRange_d.cpp + openmp/TestOpenMP_MDRange_e.cpp + openmp/TestOpenMP_Other.cpp + openmp/TestOpenMP_RangePolicy.cpp + openmp/TestOpenMP_Reductions.cpp + openmp/TestOpenMP_Reducers_a.cpp + openmp/TestOpenMP_Reducers_b.cpp + openmp/TestOpenMP_Reducers_c.cpp + openmp/TestOpenMP_Reducers_d.cpp + openmp/TestOpenMP_Scan.cpp + openmp/TestOpenMP_SharedAlloc.cpp + openmp/TestOpenMP_SubView_a.cpp + openmp/TestOpenMP_SubView_b.cpp + openmp/TestOpenMP_SubView_c01.cpp + openmp/TestOpenMP_SubView_c02.cpp + openmp/TestOpenMP_SubView_c03.cpp + openmp/TestOpenMP_SubView_c04.cpp + openmp/TestOpenMP_SubView_c05.cpp + openmp/TestOpenMP_SubView_c06.cpp + openmp/TestOpenMP_SubView_c07.cpp + openmp/TestOpenMP_SubView_c08.cpp + openmp/TestOpenMP_SubView_c09.cpp + openmp/TestOpenMP_SubView_c10.cpp + openmp/TestOpenMP_SubView_c11.cpp + openmp/TestOpenMP_SubView_c12.cpp + openmp/TestOpenMP_SubView_c13.cpp + openmp/TestOpenMP_Task.cpp + openmp/TestOpenMP_Team.cpp + openmp/TestOpenMP_TeamReductionScan.cpp + openmp/TestOpenMP_ViewAPI_a.cpp + openmp/TestOpenMP_ViewAPI_b.cpp + openmp/TestOpenMP_ViewAPI_c.cpp + openmp/TestOpenMP_ViewAPI_d.cpp + openmp/TestOpenMP_ViewAPI_e.cpp + openmp/TestOpenMP_ViewMapping_a.cpp + openmp/TestOpenMP_ViewMapping_b.cpp + openmp/TestOpenMP_ViewMapping_subview.cpp + openmp/TestOpenMP_ViewOfClass.cpp + openmp/TestOpenMP_Crs.cpp + openmp/TestOpenMP_WorkGraph.cpp + openmp/TestOpenMP_UniqueToken.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_OpenMPInterOp + SOURCES + UnitTestMain.cpp + openmp/TestOpenMP_InterOp.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + ENDIF() +ENDIF() + +IF(Kokkos_ENABLE_HPX) TRIBITS_ADD_EXECUTABLE_AND_TEST( - UnitTest_OpenMP + UnitTest_HPX SOURCES UnitTestMainInit.cpp - openmp/TestOpenMP_AtomicOperations_int.cpp - openmp/TestOpenMP_AtomicOperations_unsignedint.cpp - openmp/TestOpenMP_AtomicOperations_longint.cpp - openmp/TestOpenMP_AtomicOperations_unsignedlongint.cpp - openmp/TestOpenMP_AtomicOperations_longlongint.cpp - openmp/TestOpenMP_AtomicOperations_double.cpp - openmp/TestOpenMP_AtomicOperations_float.cpp - openmp/TestOpenMP_AtomicViews.cpp - openmp/TestOpenMP_Atomics.cpp - openmp/TestOpenMP_Complex.cpp - openmp/TestOpenMP_Init.cpp - openmp/TestOpenMP_MDRange_a.cpp - openmp/TestOpenMP_MDRange_b.cpp - openmp/TestOpenMP_MDRange_c.cpp - openmp/TestOpenMP_MDRange_d.cpp - openmp/TestOpenMP_MDRange_e.cpp - openmp/TestOpenMP_Other.cpp - openmp/TestOpenMP_RangePolicy.cpp - openmp/TestOpenMP_Reductions.cpp - openmp/TestOpenMP_Reducers_a.cpp - openmp/TestOpenMP_Reducers_b.cpp - openmp/TestOpenMP_Reducers_c.cpp - openmp/TestOpenMP_Reducers_d.cpp - openmp/TestOpenMP_Scan.cpp - openmp/TestOpenMP_SharedAlloc.cpp - openmp/TestOpenMP_SubView_a.cpp - openmp/TestOpenMP_SubView_b.cpp - openmp/TestOpenMP_SubView_c01.cpp - openmp/TestOpenMP_SubView_c02.cpp - openmp/TestOpenMP_SubView_c03.cpp - openmp/TestOpenMP_SubView_c04.cpp - openmp/TestOpenMP_SubView_c05.cpp - openmp/TestOpenMP_SubView_c06.cpp - openmp/TestOpenMP_SubView_c07.cpp - openmp/TestOpenMP_SubView_c08.cpp - openmp/TestOpenMP_SubView_c09.cpp - openmp/TestOpenMP_SubView_c10.cpp - openmp/TestOpenMP_SubView_c11.cpp - openmp/TestOpenMP_SubView_c12.cpp - openmp/TestOpenMP_SubView_c13.cpp - openmp/TestOpenMP_Task.cpp - openmp/TestOpenMP_Team.cpp - openmp/TestOpenMP_TeamReductionScan.cpp - openmp/TestOpenMP_ViewAPI_a.cpp - openmp/TestOpenMP_ViewAPI_b.cpp - openmp/TestOpenMP_ViewAPI_c.cpp - openmp/TestOpenMP_ViewAPI_d.cpp - openmp/TestOpenMP_ViewAPI_e.cpp - openmp/TestOpenMP_ViewMapping_a.cpp - openmp/TestOpenMP_ViewMapping_b.cpp - openmp/TestOpenMP_ViewMapping_subview.cpp - openmp/TestOpenMP_ViewOfClass.cpp - openmp/TestOpenMP_Crs.cpp - openmp/TestOpenMP_WorkGraph.cpp - openmp/TestOpenMP_UniqueToken.cpp + hpx/TestHPX_AtomicOperations_int.cpp + hpx/TestHPX_AtomicOperations_unsignedint.cpp + hpx/TestHPX_AtomicOperations_longint.cpp + hpx/TestHPX_AtomicOperations_unsignedlongint.cpp + hpx/TestHPX_AtomicOperations_longlongint.cpp + hpx/TestHPX_AtomicOperations_double.cpp + hpx/TestHPX_AtomicOperations_float.cpp + hpx/TestHPX_AtomicViews.cpp + hpx/TestHPX_Atomics.cpp + hpx/TestHPX_Complex.cpp + hpx/TestHPX_Init.cpp + hpx/TestHPX_MDRange_a.cpp + hpx/TestHPX_MDRange_b.cpp + hpx/TestHPX_MDRange_c.cpp + hpx/TestHPX_MDRange_d.cpp + hpx/TestHPX_MDRange_e.cpp + hpx/TestHPX_Other.cpp + hpx/TestHPX_RangePolicy.cpp + hpx/TestHPX_Reductions.cpp + hpx/TestHPX_Reducers_a.cpp + hpx/TestHPX_Reducers_b.cpp + hpx/TestHPX_Reducers_c.cpp + hpx/TestHPX_Reducers_d.cpp + hpx/TestHPX_Scan.cpp + hpx/TestHPX_SharedAlloc.cpp + hpx/TestHPX_SubView_a.cpp + hpx/TestHPX_SubView_b.cpp + hpx/TestHPX_SubView_c01.cpp + hpx/TestHPX_SubView_c02.cpp + hpx/TestHPX_SubView_c03.cpp + hpx/TestHPX_SubView_c04.cpp + hpx/TestHPX_SubView_c05.cpp + hpx/TestHPX_SubView_c06.cpp + hpx/TestHPX_SubView_c07.cpp + hpx/TestHPX_SubView_c08.cpp + hpx/TestHPX_SubView_c09.cpp + hpx/TestHPX_SubView_c10.cpp + hpx/TestHPX_SubView_c11.cpp + hpx/TestHPX_SubView_c12.cpp + hpx/TestHPX_SubView_c13.cpp + hpx/TestHPX_Task.cpp + hpx/TestHPX_Team.cpp + hpx/TestHPX_TeamReductionScan.cpp + hpx/TestHPX_ViewAPI_a.cpp + hpx/TestHPX_ViewAPI_b.cpp + hpx/TestHPX_ViewAPI_c.cpp + hpx/TestHPX_ViewAPI_d.cpp + hpx/TestHPX_ViewAPI_e.cpp + hpx/TestHPX_ViewMapping_a.cpp + hpx/TestHPX_ViewMapping_b.cpp + hpx/TestHPX_ViewMapping_subview.cpp + hpx/TestHPX_ViewOfClass.cpp + hpx/TestHPX_Crs.cpp + hpx/TestHPX_WorkGraph.cpp + hpx/TestHPX_UniqueToken.cpp COMM serial mpi NUM_MPI_PROCS 1 FAIL_REGULAR_EXPRESSION " FAILED " TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} ) TRIBITS_ADD_EXECUTABLE_AND_TEST( - UnitTest_OpenMPInterOp + UnitTest_HPXInterOp SOURCES UnitTestMain.cpp - openmp/TestOpenMP_InterOp.cpp + hpx/TestHPX_InterOp.cpp COMM serial mpi NUM_MPI_PROCS 1 FAIL_REGULAR_EXPRESSION " FAILED " @@ -310,6 +697,8 @@ IF(Kokkos_ENABLE_Cuda) cuda/TestCuda_AtomicOperations_longlongint.cpp cuda/TestCuda_AtomicOperations_double.cpp cuda/TestCuda_AtomicOperations_float.cpp + cuda/TestCuda_AtomicOperations_complexdouble.cpp + cuda/TestCuda_AtomicOperations_complexfloat.cpp cuda/TestCuda_AtomicViews.cpp cuda/TestCuda_Atomics.cpp cuda/TestCuda_Complex.cpp @@ -366,10 +755,20 @@ IF(Kokkos_ENABLE_Cuda) TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} ) TRIBITS_ADD_EXECUTABLE_AND_TEST( - UnitTest_CudaInterOp + UnitTest_CudaInterOpInit SOURCES UnitTestMain.cpp - cuda/TestCuda_InterOp.cpp + cuda/TestCuda_InterOp_Init.cpp + COMM serial mpi + NUM_MPI_PROCS 1 + FAIL_REGULAR_EXPRESSION " FAILED " + TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} + ) + TRIBITS_ADD_EXECUTABLE_AND_TEST( + UnitTest_CudaInterOpStreams + SOURCES + UnitTestMain.cpp + cuda/TestCuda_InterOp_Streams.cpp COMM serial mpi NUM_MPI_PROCS 1 FAIL_REGULAR_EXPRESSION " FAILED " @@ -456,3 +855,40 @@ TRIBITS_ADD_EXECUTABLE_AND_TEST( FAIL_REGULAR_EXPRESSION " FAILED " TESTONLYLIBS kokkos_gtest ${TEST_LINK_TARGETS} ) + +# +# Compile-only tests +# +FUNCTION(KOKKOS_ADD_COMPILE_TEST TEST_NAME) + + SET(options LINK_KOKKOS) + SET(oneValueArgs) + SET(multiValueArgs) + + CMAKE_PARSE_ARGUMENTS(PARSE "${options}" "${oneValueArgs}" "${multiValueArgs}" ${ARGN}) + + IF(PARSE_LINK_KOKKOS) + SET(libs ${TEST_LINK_TARGETS}) + ELSE() + SET(libs) + ENDIF() + + TRIBITS_ADD_EXECUTABLE( + ${TEST_NAME} + TESTONLY + COMM serial + TESTONLYLIBS ${libs} + ${PARSE_UNPARSED_ARGUMENTS} + ) + + target_compile_options( + ${PACKAGE_NAME}_${TEST_NAME} + PUBLIC $<$:${KOKKOS_CXX_FLAGS}> + ) + target_link_libraries( + ${PACKAGE_NAME}_${TEST_NAME} + PUBLIC ${KOKKOS_LD_FLAGS} + ) + +ENDFUNCTION() + diff --git a/lib/kokkos/core/unit_test/Makefile b/lib/kokkos/core/unit_test/Makefile index 72832271c8..5a69213108 100644 --- a/lib/kokkos/core/unit_test/Makefile +++ b/lib/kokkos/core/unit_test/Makefile @@ -9,6 +9,7 @@ vpath %.cpp ${KOKKOS_PATH}/core/unit_test/threads vpath %.cpp ${KOKKOS_PATH}/core/unit_test/openmp vpath %.cpp ${KOKKOS_PATH}/core/unit_test/openmptarget vpath %.cpp ${KOKKOS_PATH}/core/unit_test/qthreads +vpath %.cpp ${KOKKOS_PATH}/core/unit_test/hpx vpath %.cpp ${KOKKOS_PATH}/core/unit_test/cuda vpath %.cpp ${KOKKOS_PATH}/core/unit_test/rocm @@ -38,253 +39,310 @@ TEST_TARGETS = TARGETS = ifeq ($(KOKKOS_INTERNAL_USE_CUDA), 1) - OBJ_CUDA = UnitTestMainInit.o gtest-all.o - OBJ_CUDA += TestCuda_Init.o - OBJ_CUDA += TestCuda_SharedAlloc.o TestCudaUVM_SharedAlloc.o TestCudaHostPinned_SharedAlloc.o - OBJ_CUDA += TestCuda_RangePolicy.o - OBJ_CUDA += TestCuda_ViewAPI_a.o TestCuda_ViewAPI_b.o TestCuda_ViewAPI_c.o TestCuda_ViewAPI_d.o TestCuda_ViewAPI_e.o - OBJ_CUDA += TestCuda_ViewMapping_a.o TestCuda_ViewMapping_b.o TestCuda_ViewMapping_subview.o TestCuda_ViewLayoutStrideAssignment.o - OBJ_CUDA += TestCudaUVM_ViewCopy.o TestCudaUVM_ViewAPI_a.o TestCudaUVM_ViewAPI_b.o TestCudaUVM_ViewAPI_c.o TestCudaUVM_ViewAPI_d.o TestCudaUVM_ViewAPI_e.o - OBJ_CUDA += TestCudaUVM_ViewMapping_a.o TestCudaUVM_ViewMapping_b.o TestCudaUVM_ViewMapping_subview.o - OBJ_CUDA += TestCudaHostPinned_ViewCopy.o TestCudaHostPinned_ViewAPI_a.o TestCudaHostPinned_ViewAPI_b.o TestCudaHostPinned_ViewAPI_c.o TestCudaHostPinned_ViewAPI_d.o TestCudaHostPinned_ViewAPI_e.o - OBJ_CUDA += TestCudaHostPinned_ViewMapping_a.o TestCudaHostPinned_ViewMapping_b.o TestCudaHostPinned_ViewMapping_subview.o - OBJ_CUDA += TestCuda_View_64bit.o - OBJ_CUDA += TestCuda_ViewOfClass.o - OBJ_CUDA += TestCuda_SubView_a.o TestCuda_SubView_b.o - OBJ_CUDA += TestCuda_SubView_c01.o TestCuda_SubView_c02.o TestCuda_SubView_c03.o - OBJ_CUDA += TestCuda_SubView_c04.o TestCuda_SubView_c05.o TestCuda_SubView_c06.o - OBJ_CUDA += TestCuda_SubView_c07.o TestCuda_SubView_c08.o TestCuda_SubView_c09.o - OBJ_CUDA += TestCuda_SubView_c10.o TestCuda_SubView_c11.o TestCuda_SubView_c12.o - OBJ_CUDA += TestCuda_SubView_c13.o - OBJ_CUDA += TestCuda_Reductions.o TestCuda_Scan.o - OBJ_CUDA += TestCuda_Reductions_DeviceView.o - OBJ_CUDA += TestCuda_Reducers_a.o TestCuda_Reducers_b.o TestCuda_Reducers_c.o TestCuda_Reducers_d.o - OBJ_CUDA += TestCuda_Complex.o - OBJ_CUDA += TestCuda_AtomicOperations_int.o TestCuda_AtomicOperations_unsignedint.o TestCuda_AtomicOperations_longint.o - OBJ_CUDA += TestCuda_AtomicOperations_unsignedlongint.o TestCuda_AtomicOperations_longlongint.o TestCuda_AtomicOperations_double.o TestCuda_AtomicOperations_float.o - OBJ_CUDA += TestCuda_AtomicViews.o TestCuda_Atomics.o - OBJ_CUDA += TestCuda_Team.o TestCuda_TeamScratch.o - OBJ_CUDA += TestCuda_TeamReductionScan.o TestCuda_TeamTeamSize.o - OBJ_CUDA += TestCuda_Other.o - OBJ_CUDA += TestCuda_MDRange_a.o TestCuda_MDRange_b.o TestCuda_MDRange_c.o TestCuda_MDRange_d.o TestCuda_MDRange_e.o - OBJ_CUDA += TestCuda_Crs.o - OBJ_CUDA += TestCuda_Task.o TestCuda_WorkGraph.o - OBJ_CUDA += TestCuda_Spaces.o - OBJ_CUDA += TestCuda_UniqueToken.o - - TARGETS += KokkosCore_UnitTest_Cuda - TARGETS += KokkosCore_UnitTest_CudaInterOp - TEST_TARGETS += test-cuda + OBJ_CUDA = UnitTestMainInit.o gtest-all.o + OBJ_CUDA += TestCuda_Init.o + OBJ_CUDA += TestCuda_SharedAlloc.o TestCudaUVM_SharedAlloc.o TestCudaHostPinned_SharedAlloc.o + OBJ_CUDA += TestCuda_RangePolicy.o + OBJ_CUDA += TestCuda_ViewAPI_a.o TestCuda_ViewAPI_b.o TestCuda_ViewAPI_c.o TestCuda_ViewAPI_d.o TestCuda_ViewAPI_e.o + OBJ_CUDA += TestCuda_DeepCopyAlignment.o + OBJ_CUDA += TestCuda_ViewMapping_a.o TestCuda_ViewMapping_b.o TestCuda_ViewMapping_subview.o TestCuda_ViewLayoutStrideAssignment.o + OBJ_CUDA += TestCudaUVM_ViewCopy.o TestCudaUVM_ViewAPI_a.o TestCudaUVM_ViewAPI_b.o TestCudaUVM_ViewAPI_c.o TestCudaUVM_ViewAPI_d.o TestCudaUVM_ViewAPI_e.o + OBJ_CUDA += TestCudaUVM_ViewMapping_a.o TestCudaUVM_ViewMapping_b.o TestCudaUVM_ViewMapping_subview.o + OBJ_CUDA += TestCudaHostPinned_ViewCopy.o TestCudaHostPinned_ViewAPI_a.o TestCudaHostPinned_ViewAPI_b.o TestCudaHostPinned_ViewAPI_c.o TestCudaHostPinned_ViewAPI_d.o TestCudaHostPinned_ViewAPI_e.o + OBJ_CUDA += TestCudaHostPinned_ViewMapping_a.o TestCudaHostPinned_ViewMapping_b.o TestCudaHostPinned_ViewMapping_subview.o + OBJ_CUDA += TestCuda_View_64bit.o + OBJ_CUDA += TestCuda_ViewOfClass.o + OBJ_CUDA += TestCuda_SubView_a.o TestCuda_SubView_b.o + OBJ_CUDA += TestCuda_SubView_c01.o TestCuda_SubView_c02.o TestCuda_SubView_c03.o + OBJ_CUDA += TestCuda_SubView_c04.o TestCuda_SubView_c05.o TestCuda_SubView_c06.o + OBJ_CUDA += TestCuda_SubView_c07.o TestCuda_SubView_c08.o TestCuda_SubView_c09.o + OBJ_CUDA += TestCuda_SubView_c10.o TestCuda_SubView_c11.o TestCuda_SubView_c12.o + OBJ_CUDA += TestCuda_SubView_c13.o + OBJ_CUDA += TestCuda_Reductions.o TestCuda_Scan.o + OBJ_CUDA += TestCuda_Reductions_DeviceView.o + OBJ_CUDA += TestCuda_Reducers_a.o TestCuda_Reducers_b.o TestCuda_Reducers_c.o TestCuda_Reducers_d.o + OBJ_CUDA += TestCuda_Complex.o + OBJ_CUDA += TestCuda_AtomicOperations_int.o TestCuda_AtomicOperations_unsignedint.o TestCuda_AtomicOperations_longint.o + OBJ_CUDA += TestCuda_AtomicOperations_unsignedlongint.o TestCuda_AtomicOperations_longlongint.o TestCuda_AtomicOperations_double.o TestCuda_AtomicOperations_float.o + OBJ_CUDA += TestCuda_AtomicOperations_complexfloat.o TestCuda_AtomicOperations_complexdouble.o + OBJ_CUDA += TestCuda_AtomicViews.o TestCuda_Atomics.o + OBJ_CUDA += TestCuda_Team.o TestCuda_TeamScratch.o + OBJ_CUDA += TestCuda_TeamReductionScan.o TestCuda_TeamTeamSize.o + OBJ_CUDA += TestCuda_TeamVectorRange.o + OBJ_CUDA += TestCuda_Other.o + OBJ_CUDA += TestCuda_MDRange_a.o TestCuda_MDRange_b.o TestCuda_MDRange_c.o TestCuda_MDRange_d.o TestCuda_MDRange_e.o + OBJ_CUDA += TestCuda_Crs.o + OBJ_CUDA += TestCuda_Task.o TestCuda_WorkGraph.o + OBJ_CUDA += TestCuda_Spaces.o + OBJ_CUDA += TestCuda_UniqueToken.o + OBJ_CUDA += TestCuda_LocalDeepCopy.o + + TARGETS += KokkosCore_UnitTest_Cuda + TARGETS += KokkosCore_UnitTest_CudaInterOpInit + TARGETS += KokkosCore_UnitTest_CudaInterOpStreams + TEST_TARGETS += test-cuda endif ifeq ($(KOKKOS_INTERNAL_USE_ROCM), 1) - OBJ_ROCM = UnitTestMainInit.o gtest-all.o - OBJ_ROCM += TestROCm_Init.o - OBJ_ROCM += TestROCm_Complex.o - OBJ_ROCM += TestROCm_RangePolicy.o - OBJ_ROCM += TestROCm_AtomicOperations_int.o TestROCm_AtomicOperations_unsignedint.o TestROCm_AtomicOperations_longint.o - OBJ_ROCM += TestROCm_AtomicOperations_unsignedlongint.o TestROCm_AtomicOperations_longlongint.o TestROCm_AtomicOperations_double.o TestROCm_AtomicOperations_float.o - OBJ_ROCM += TestROCm_Atomics.o - OBJ_ROCM += TestROCm_AtomicViews.o - OBJ_ROCM += TestROCm_Other.o - OBJ_ROCM += TestROCm_MDRange_a.o TestROCm_MDRange_b.o TestROCm_MDRange_c.o TestROCm_MDRange_d.o TestROCm_MDRange_e.o - OBJ_ROCM += TestROCm_MDRangeReduce_a.o TestROCm_MDRangeReduce_b.o TestROCm_MDRangeReduce_c.o TestROCm_MDRangeReduce_d.o TestROCm_MDRangeReduce_e.o - OBJ_ROCM += TestROCm_Reductions.o - OBJ_ROCM += TestROCm_Reducers_a.o TestROCm_Reducers_b.o TestROCm_Reducers_c.o TestROCm_Reducers_d.o - OBJ_ROCM += TestROCm_Scan.o - OBJ_ROCM += TestROCm_SharedAlloc.o - OBJ_ROCM += TestROCm_SubView_a.o - OBJ_ROCM += TestROCm_SubView_b.o - OBJ_ROCM += TestROCm_SubView_c01.o - OBJ_ROCM += TestROCm_SubView_c02.o - OBJ_ROCM += TestROCm_SubView_c03.o - OBJ_ROCM += TestROCm_SubView_c04.o - OBJ_ROCM += TestROCm_SubView_c05.o - OBJ_ROCM += TestROCm_SubView_c06.o - OBJ_ROCM += TestROCm_SubView_c07.o - OBJ_ROCM += TestROCm_SubView_c08.o - OBJ_ROCM += TestROCm_SubView_c09.o - OBJ_ROCM += TestROCm_SubView_c10.o - OBJ_ROCM += TestROCm_SubView_c11.o - OBJ_ROCM += TestROCm_SubView_c12.o - OBJ_ROCM += TestROCm_SubView_c13.o - OBJ_ROCM += TestROCm_Team.o - OBJ_ROCM += TestROCm_TeamReductionScan.o - OBJ_ROCM += TestROCm_TeamScratch.o TestROCm_TeamTeamSize.o - OBJ_ROCM += TestROCm_ViewAPI_a.o TestROCm_ViewAPI_b.o TestROCm_ViewAPI_c.o TestROCm_ViewAPI_d.o TestROCm_ViewAPI_e.o - OBJ_ROCM += TestROCm_ViewMapping_a.o - OBJ_ROCM += TestROCm_ViewMapping_b.o - OBJ_ROCM += TestROCm_ViewMapping_subview.o - OBJ_ROCM += TestROCmHostPinned_ViewCopy.o TestROCmHostPinned_ViewAPI_a.o TestROCmHostPinned_ViewAPI_b.o TestROCmHostPinned_ViewAPI_c.o TestROCmHostPinned_ViewAPI_d.o TestROCmHostPinned_ViewAPI_e.o - OBJ_ROCM += TestROCmHostPinned_View_64bit.o - OBJ_ROCM += TestROCmHostPinned_ViewMapping_a.o - OBJ_ROCM += TestROCmHostPinned_ViewMapping_b.o - OBJ_ROCM += TestROCmHostPinned_ViewMapping_subview.o - OBJ_ROCM += TestROCm_ViewOfClass.o - OBJ_ROCM += TestROCm_Spaces.o - OBJ_ROCM += TestROCm_Crs.o - - TARGETS += KokkosCore_UnitTest_ROCm - TEST_TARGETS += test-rocm + OBJ_ROCM = UnitTestMainInit.o gtest-all.o + OBJ_ROCM += TestROCm_Init.o + OBJ_ROCM += TestROCm_Complex.o + OBJ_ROCM += TestROCm_RangePolicy.o + OBJ_ROCM += TestROCm_AtomicOperations_int.o TestROCm_AtomicOperations_unsignedint.o TestROCm_AtomicOperations_longint.o + OBJ_ROCM += TestROCm_AtomicOperations_unsignedlongint.o TestROCm_AtomicOperations_longlongint.o TestROCm_AtomicOperations_double.o TestROCm_AtomicOperations_float.o + OBJ_ROCM += TestROCm_Atomics.o + OBJ_ROCM += TestROCm_AtomicViews.o + OBJ_ROCM += TestROCm_Other.o + OBJ_ROCM += TestROCm_MDRange_a.o TestROCm_MDRange_b.o TestROCm_MDRange_c.o TestROCm_MDRange_d.o TestROCm_MDRange_e.o + OBJ_ROCM += TestROCm_MDRangeReduce_a.o TestROCm_MDRangeReduce_b.o TestROCm_MDRangeReduce_c.o TestROCm_MDRangeReduce_d.o TestROCm_MDRangeReduce_e.o + OBJ_ROCM += TestROCm_Reductions.o + OBJ_ROCM += TestROCm_Reducers_a.o TestROCm_Reducers_b.o TestROCm_Reducers_c.o TestROCm_Reducers_d.o + OBJ_ROCM += TestROCm_Scan.o + OBJ_ROCM += TestROCm_SharedAlloc.o + OBJ_ROCM += TestROCm_SubView_a.o + OBJ_ROCM += TestROCm_SubView_b.o + OBJ_ROCM += TestROCm_SubView_c01.o + OBJ_ROCM += TestROCm_SubView_c02.o + OBJ_ROCM += TestROCm_SubView_c03.o + OBJ_ROCM += TestROCm_SubView_c04.o + OBJ_ROCM += TestROCm_SubView_c05.o + OBJ_ROCM += TestROCm_SubView_c06.o + OBJ_ROCM += TestROCm_SubView_c07.o + OBJ_ROCM += TestROCm_SubView_c08.o + OBJ_ROCM += TestROCm_SubView_c09.o + OBJ_ROCM += TestROCm_SubView_c10.o + OBJ_ROCM += TestROCm_SubView_c11.o + OBJ_ROCM += TestROCm_SubView_c12.o + OBJ_ROCM += TestROCm_SubView_c13.o + OBJ_ROCM += TestROCm_Team.o + OBJ_ROCM += TestROCm_TeamReductionScan.o + OBJ_ROCM += TestROCm_TeamScratch.o TestROCm_TeamTeamSize.o + OBJ_ROCM += TestROCm_ViewAPI_a.o TestROCm_ViewAPI_b.o TestROCm_ViewAPI_c.o TestROCm_ViewAPI_d.o TestROCm_ViewAPI_e.o + OBJ_ROCM += TestROCm_DeepCopyAlignment.o + OBJ_ROCM += TestROCm_ViewMapping_a.o + OBJ_ROCM += TestROCm_ViewMapping_b.o + OBJ_ROCM += TestROCm_ViewMapping_subview.o + OBJ_ROCM += TestROCmHostPinned_ViewCopy.o TestROCmHostPinned_ViewAPI_a.o TestROCmHostPinned_ViewAPI_b.o TestROCmHostPinned_ViewAPI_c.o TestROCmHostPinned_ViewAPI_d.o TestROCmHostPinned_ViewAPI_e.o + OBJ_ROCM += TestROCmHostPinned_View_64bit.o + OBJ_ROCM += TestROCmHostPinned_ViewMapping_a.o + OBJ_ROCM += TestROCmHostPinned_ViewMapping_b.o + OBJ_ROCM += TestROCmHostPinned_ViewMapping_subview.o + OBJ_ROCM += TestROCm_ViewOfClass.o + OBJ_ROCM += TestROCm_Spaces.o + OBJ_ROCM += TestROCm_Crs.o + + TARGETS += KokkosCore_UnitTest_ROCm + TEST_TARGETS += test-rocm endif ifeq ($(KOKKOS_INTERNAL_USE_PTHREADS), 1) - - OBJ_THREADS = UnitTestMainInit.o gtest-all.o - OBJ_THREADS += TestThreads_Init.o - OBJ_THREADS += TestThreads_SharedAlloc.o - OBJ_THREADS += TestThreads_RangePolicy.o + OBJ_THREADS = UnitTestMainInit.o gtest-all.o + OBJ_THREADS += TestThreads_Init.o + OBJ_THREADS += TestThreads_SharedAlloc.o + OBJ_THREADS += TestThreads_RangePolicy.o OBJ_THREADS += TestThreads_View_64bit.o - OBJ_THREADS += TestThreads_ViewAPI_a.o TestThreads_ViewAPI_b.o TestThreads_ViewAPI_c.o TestThreads_ViewAPI_d.o TestThreads_ViewAPI_e.o - OBJ_THREADS += TestThreads_ViewMapping_a.o TestThreads_ViewMapping_b.o TestThreads_ViewMapping_subview.o TestThreads_ViewLayoutStrideAssignment.o - OBJ_THREADS += TestThreads_ViewOfClass.o - OBJ_THREADS += TestThreads_SubView_a.o TestThreads_SubView_b.o - OBJ_THREADS += TestThreads_SubView_c01.o TestThreads_SubView_c02.o TestThreads_SubView_c03.o - OBJ_THREADS += TestThreads_SubView_c04.o TestThreads_SubView_c05.o TestThreads_SubView_c06.o - OBJ_THREADS += TestThreads_SubView_c07.o TestThreads_SubView_c08.o TestThreads_SubView_c09.o - OBJ_THREADS += TestThreads_SubView_c10.o TestThreads_SubView_c11.o TestThreads_SubView_c12.o - OBJ_THREADS += TestThreads_Reductions.o TestThreads_Scan.o - OBJ_THREADS += TestThreads_Reductions_DeviceView.o - OBJ_THREADS += TestThreads_Reducers_a.o TestThreads_Reducers_b.o TestThreads_Reducers_c.o TestThreads_Reducers_d.o - OBJ_THREADS += TestThreads_Complex.o - OBJ_THREADS += TestThreads_AtomicOperations_int.o TestThreads_AtomicOperations_unsignedint.o TestThreads_AtomicOperations_longint.o - OBJ_THREADS += TestThreads_AtomicOperations_unsignedlongint.o TestThreads_AtomicOperations_longlongint.o TestThreads_AtomicOperations_double.o TestThreads_AtomicOperations_float.o - OBJ_THREADS += TestThreads_AtomicViews.o TestThreads_Atomics.o - OBJ_THREADS += TestThreads_Team.o TestThreads_TeamScratch.o TestThreads_TeamTeamSize.o - OBJ_THREADS += TestThreads_TeamReductionScan.o - OBJ_THREADS += TestThreads_Other.o - OBJ_THREADS += TestThreads_MDRange_a.o TestThreads_MDRange_b.o TestThreads_MDRange_c.o TestThreads_MDRange_d.o TestThreads_MDRange_e.o + OBJ_THREADS += TestThreads_ViewAPI_a.o TestThreads_ViewAPI_b.o TestThreads_ViewAPI_c.o TestThreads_ViewAPI_d.o TestThreads_ViewAPI_e.o + OBJ_THREADS += TestThreads_DeepCopyAlignment.o + OBJ_THREADS += TestThreads_ViewMapping_a.o TestThreads_ViewMapping_b.o TestThreads_ViewMapping_subview.o TestThreads_ViewLayoutStrideAssignment.o + OBJ_THREADS += TestThreads_ViewOfClass.o + OBJ_THREADS += TestThreads_SubView_a.o TestThreads_SubView_b.o + OBJ_THREADS += TestThreads_SubView_c01.o TestThreads_SubView_c02.o TestThreads_SubView_c03.o + OBJ_THREADS += TestThreads_SubView_c04.o TestThreads_SubView_c05.o TestThreads_SubView_c06.o + OBJ_THREADS += TestThreads_SubView_c07.o TestThreads_SubView_c08.o TestThreads_SubView_c09.o + OBJ_THREADS += TestThreads_SubView_c10.o TestThreads_SubView_c11.o TestThreads_SubView_c12.o + OBJ_THREADS += TestThreads_Reductions.o TestThreads_Scan.o + OBJ_THREADS += TestThreads_Reductions_DeviceView.o + OBJ_THREADS += TestThreads_Reducers_a.o TestThreads_Reducers_b.o TestThreads_Reducers_c.o TestThreads_Reducers_d.o + OBJ_THREADS += TestThreads_Complex.o + OBJ_THREADS += TestThreads_AtomicOperations_int.o TestThreads_AtomicOperations_unsignedint.o TestThreads_AtomicOperations_longint.o + OBJ_THREADS += TestThreads_AtomicOperations_unsignedlongint.o TestThreads_AtomicOperations_longlongint.o TestThreads_AtomicOperations_double.o TestThreads_AtomicOperations_float.o + OBJ_THREADS += TestThreads_AtomicOperations_complexfloat.o TestThreads_AtomicOperations_complexdouble.o + OBJ_THREADS += TestThreads_AtomicViews.o TestThreads_Atomics.o + OBJ_THREADS += TestThreads_Team.o TestThreads_TeamScratch.o TestThreads_TeamTeamSize.o + OBJ_THREADS += TestThreads_TeamReductionScan.o + OBJ_THREADS += TestThreads_TeamVectorRange.o + OBJ_THREADS += TestThreads_Other.o + OBJ_THREADS += TestThreads_MDRange_a.o TestThreads_MDRange_b.o TestThreads_MDRange_c.o TestThreads_MDRange_d.o TestThreads_MDRange_e.o + OBJ_THREADS += TestThreads_LocalDeepCopy.o - TARGETS += KokkosCore_UnitTest_Threads + TARGETS += KokkosCore_UnitTest_Threads - TEST_TARGETS += test-threads + TEST_TARGETS += test-threads endif ifeq ($(KOKKOS_INTERNAL_USE_OPENMP), 1) - OBJ_OPENMP = UnitTestMainInit.o gtest-all.o - OBJ_OPENMP += TestOpenMP_Init.o - OBJ_OPENMP += TestOpenMP_SharedAlloc.o - OBJ_OPENMP += TestOpenMP_RangePolicy.o + OBJ_OPENMP = UnitTestMainInit.o gtest-all.o + OBJ_OPENMP += TestOpenMP_Init.o + OBJ_OPENMP += TestOpenMP_SharedAlloc.o + OBJ_OPENMP += TestOpenMP_RangePolicy.o OBJ_OPENMP += TestOpenMP_View_64bit.o - OBJ_OPENMP += TestOpenMP_ViewAPI_a.o TestOpenMP_ViewAPI_b.o TestOpenMP_ViewAPI_c.o TestOpenMP_ViewAPI_d.o TestOpenMP_ViewAPI_e.o - OBJ_OPENMP += TestOpenMP_ViewMapping_a.o TestOpenMP_ViewMapping_b.o TestOpenMP_ViewMapping_subview.o TestOpenMP_ViewLayoutStrideAssignment.o - OBJ_OPENMP += TestOpenMP_ViewOfClass.o - OBJ_OPENMP += TestOpenMP_SubView_a.o TestOpenMP_SubView_b.o - OBJ_OPENMP += TestOpenMP_SubView_c01.o TestOpenMP_SubView_c02.o TestOpenMP_SubView_c03.o - OBJ_OPENMP += TestOpenMP_SubView_c04.o TestOpenMP_SubView_c05.o TestOpenMP_SubView_c06.o - OBJ_OPENMP += TestOpenMP_SubView_c07.o TestOpenMP_SubView_c08.o TestOpenMP_SubView_c09.o - OBJ_OPENMP += TestOpenMP_SubView_c10.o TestOpenMP_SubView_c11.o TestOpenMP_SubView_c12.o - OBJ_OPENMP += TestOpenMP_SubView_c13.o - OBJ_OPENMP += TestOpenMP_Reductions.o TestOpenMP_Scan.o - OBJ_OPENMP += TestOpenMP_Reductions_DeviceView.o - OBJ_OPENMP += TestOpenMP_Reducers_a.o TestOpenMP_Reducers_b.o TestOpenMP_Reducers_c.o TestOpenMP_Reducers_d.o - OBJ_OPENMP += TestOpenMP_Complex.o - OBJ_OPENMP += TestOpenMP_AtomicOperations_int.o TestOpenMP_AtomicOperations_unsignedint.o TestOpenMP_AtomicOperations_longint.o - OBJ_OPENMP += TestOpenMP_AtomicOperations_unsignedlongint.o TestOpenMP_AtomicOperations_longlongint.o TestOpenMP_AtomicOperations_double.o TestOpenMP_AtomicOperations_float.o - OBJ_OPENMP += TestOpenMP_AtomicViews.o TestOpenMP_Atomics.o - OBJ_OPENMP += TestOpenMP_Team.o TestOpenMP_TeamScratch.o - OBJ_OPENMP += TestOpenMP_TeamReductionScan.o TestOpenMP_TeamTeamSize.o - OBJ_OPENMP += TestOpenMP_Other.o - OBJ_OPENMP += TestOpenMP_MDRange_a.o TestOpenMP_MDRange_b.o TestOpenMP_MDRange_c.o TestOpenMP_MDRange_d.o TestOpenMP_MDRange_e.o - OBJ_OPENMP += TestOpenMP_Crs.o - OBJ_OPENMP += TestOpenMP_Task.o TestOpenMP_WorkGraph.o - OBJ_OPENMP += TestOpenMP_UniqueToken.o - - TARGETS += KokkosCore_UnitTest_OpenMP + OBJ_OPENMP += TestOpenMP_ViewAPI_a.o TestOpenMP_ViewAPI_b.o TestOpenMP_ViewAPI_c.o TestOpenMP_ViewAPI_d.o TestOpenMP_ViewAPI_e.o + OBJ_OPENMP += TestOpenMP_DeepCopyAlignment.o + OBJ_OPENMP += TestOpenMP_ViewMapping_a.o TestOpenMP_ViewMapping_b.o TestOpenMP_ViewMapping_subview.o TestOpenMP_ViewLayoutStrideAssignment.o + OBJ_OPENMP += TestOpenMP_ViewOfClass.o + OBJ_OPENMP += TestOpenMP_SubView_a.o TestOpenMP_SubView_b.o + OBJ_OPENMP += TestOpenMP_SubView_c01.o TestOpenMP_SubView_c02.o TestOpenMP_SubView_c03.o + OBJ_OPENMP += TestOpenMP_SubView_c04.o TestOpenMP_SubView_c05.o TestOpenMP_SubView_c06.o + OBJ_OPENMP += TestOpenMP_SubView_c07.o TestOpenMP_SubView_c08.o TestOpenMP_SubView_c09.o + OBJ_OPENMP += TestOpenMP_SubView_c10.o TestOpenMP_SubView_c11.o TestOpenMP_SubView_c12.o + OBJ_OPENMP += TestOpenMP_SubView_c13.o + OBJ_OPENMP += TestOpenMP_Reductions.o TestOpenMP_Scan.o + OBJ_OPENMP += TestOpenMP_Reductions_DeviceView.o + OBJ_OPENMP += TestOpenMP_Reducers_a.o TestOpenMP_Reducers_b.o TestOpenMP_Reducers_c.o TestOpenMP_Reducers_d.o + OBJ_OPENMP += TestOpenMP_Complex.o + OBJ_OPENMP += TestOpenMP_AtomicOperations_int.o TestOpenMP_AtomicOperations_unsignedint.o TestOpenMP_AtomicOperations_longint.o + OBJ_OPENMP += TestOpenMP_AtomicOperations_unsignedlongint.o TestOpenMP_AtomicOperations_longlongint.o TestOpenMP_AtomicOperations_double.o TestOpenMP_AtomicOperations_float.o + OBJ_OPENMP += TestOpenMP_AtomicOperations_complexfloat.o TestOpenMP_AtomicOperations_complexdouble.o + OBJ_OPENMP += TestOpenMP_AtomicViews.o TestOpenMP_Atomics.o + OBJ_OPENMP += TestOpenMP_Team.o TestOpenMP_TeamScratch.o + OBJ_OPENMP += TestOpenMP_TeamReductionScan.o TestOpenMP_TeamTeamSize.o + OBJ_OPENMP += TestOpenMP_TeamVectorRange.o + OBJ_OPENMP += TestOpenMP_Other.o + OBJ_OPENMP += TestOpenMP_MDRange_a.o TestOpenMP_MDRange_b.o TestOpenMP_MDRange_c.o TestOpenMP_MDRange_d.o TestOpenMP_MDRange_e.o + OBJ_OPENMP += TestOpenMP_Crs.o + OBJ_OPENMP += TestOpenMP_Task.o TestOpenMP_WorkGraph.o + OBJ_OPENMP += TestOpenMP_UniqueToken.o + OBJ_OPENMP += TestOpenMP_LocalDeepCopy.o + + TARGETS += KokkosCore_UnitTest_OpenMP TARGETS += KokkosCore_UnitTest_OpenMPInterOp - TEST_TARGETS += test-openmp + TEST_TARGETS += test-openmp endif ifeq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1) - OBJ_OPENMPTARGET = UnitTestMainInit.o gtest-all.o - OBJ_OPENMPTARGET += TestOpenMPTarget_Init.o - #OBJ_OPENMPTARGET += TestOpenMPTarget_SharedAlloc.o - OBJ_OPENMPTARGET += TestOpenMPTarget_RangePolicy.o - OBJ_OPENMPTARGET += TestOpenMPTarget_ViewAPI_a.o TestOpenMPTarget_ViewAPI_b.o TestOpenMPTarget_ViewAPI_c.o TestOpenMPTarget_ViewAPI_d.o TestOpenMPTarget_ViewAPI_e.o #Some commented out code - OBJ_OPENMPTARGET += TestOpenMPTarget_ViewMapping_a.o - OBJ_OPENMPTARGET += TestOpenMPTarget_ViewMapping_b.o + OBJ_OPENMPTARGET = UnitTestMainInit.o gtest-all.o + OBJ_OPENMPTARGET += TestOpenMPTarget_Init.o + #OBJ_OPENMPTARGET += TestOpenMPTarget_SharedAlloc.o + OBJ_OPENMPTARGET += TestOpenMPTarget_RangePolicy.o + OBJ_OPENMPTARGET += TestOpenMPTarget_ViewAPI_a.o TestOpenMPTarget_ViewAPI_b.o TestOpenMPTarget_ViewAPI_c.o TestOpenMPTarget_ViewAPI_d.o TestOpenMPTarget_ViewAPI_e.o #Some commented out code + OBJ_OPENMPTARGET += TestOpenMPTarget_DeepCopyAlignment.o + OBJ_OPENMPTARGET += TestOpenMPTarget_ViewMapping_a.o + OBJ_OPENMPTARGET += TestOpenMPTarget_ViewMapping_b.o OBJ_OPENMPTARGET += TestOpenMPTarget_ViewMapping_subview.o - #OBJ_OPENMPTARGET += TestOpenMPTarget_ViewOfClass.o - OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_a.o TestOpenMPTarget_SubView_b.o - #The following subview tests need something like UVM: - #OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_c01.o TestOpenMPTarget_SubView_c02.o TestOpenMPTarget_SubView_c03.o - #OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_c04.o TestOpenMPTarget_SubView_c05.o TestOpenMPTarget_SubView_c06.o - #OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_c07.o TestOpenMPTarget_SubView_c08.o TestOpenMPTarget_SubView_c09.o - #OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_c10.o TestOpenMPTarget_SubView_c11.o TestOpenMPTarget_SubView_c12.o - #OBJ_OPENMPTARGET += TestOpenMPTarget_Reductions.o # Need custom reductions - #OBJ_OPENMPTARGET += TestOpenMPTarget_Reducers_a.o TestOpenMPTarget_Reducers_b.o TestOpenMPTarget_Reducers_c.o TestOpenMPTarget_Reducers_d.o - #OBJ_OPENMPTARGET += TestOpenMPTarget_Scan.o - OBJ_OPENMPTARGET += TestOpenMPTarget_Complex.o - OBJ_OPENMPTARGET += TestOpenMPTarget_AtomicOperations_int.o TestOpenMPTarget_AtomicOperations_unsignedint.o TestOpenMPTarget_AtomicOperations_longint.o - OBJ_OPENMPTARGET += TestOpenMPTarget_AtomicOperations_unsignedlongint.o TestOpenMPTarget_AtomicOperations_longlongint.o TestOpenMPTarget_AtomicOperations_double.o TestOpenMPTarget_AtomicOperations_float.o - OBJ_OPENMPTARGET += TestOpenMPTarget_AtomicViews.o - OBJ_OPENMPTARGET += TestOpenMPTarget_Atomics.o # Commented Out Arbitrary Type Atomics - #OBJ_OPENMPTARGET += TestOpenMPTarget_Team.o # There is still a static function in this - #OBJ_OPENMPTARGET += TestOpenMPTarget_TeamScratch.o - #OBJ_OPENMPTARGET += TestOpenMPTarget_TeamReductionScan.o - #OBJ_OPENMPTARGET += TestOpenMPTarget_Other.o - #OBJ_OPENMPTARGET += TestOpenMPTarget_MDRange_a.o TestOpenMPTarget_MDRange_b.o TestOpenMPTarget_MDRange_c.o TestOpenMPTarget_MDRange_d.o TestOpenMPTarget_MDRange_d.e - #OBJ_OPENMPTARGET += TestOpenMPTarget_Task.o - - TARGETS += KokkosCore_UnitTest_OpenMPTarget + #OBJ_OPENMPTARGET += TestOpenMPTarget_ViewOfClass.o + OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_a.o TestOpenMPTarget_SubView_b.o + #The following subview tests need something like UVM: + #OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_c01.o TestOpenMPTarget_SubView_c02.o TestOpenMPTarget_SubView_c03.o + #OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_c04.o TestOpenMPTarget_SubView_c05.o TestOpenMPTarget_SubView_c06.o + #OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_c07.o TestOpenMPTarget_SubView_c08.o TestOpenMPTarget_SubView_c09.o + #OBJ_OPENMPTARGET += TestOpenMPTarget_SubView_c10.o TestOpenMPTarget_SubView_c11.o TestOpenMPTarget_SubView_c12.o + #OBJ_OPENMPTARGET += TestOpenMPTarget_Reductions.o # Need custom reductions + #OBJ_OPENMPTARGET += TestOpenMPTarget_Reducers_a.o TestOpenMPTarget_Reducers_b.o TestOpenMPTarget_Reducers_c.o TestOpenMPTarget_Reducers_d.o + #OBJ_OPENMPTARGET += TestOpenMPTarget_Scan.o + OBJ_OPENMPTARGET += TestOpenMPTarget_Complex.o + OBJ_OPENMPTARGET += TestOpenMPTarget_AtomicOperations_int.o TestOpenMPTarget_AtomicOperations_unsignedint.o TestOpenMPTarget_AtomicOperations_longint.o + OBJ_OPENMPTARGET += TestOpenMPTarget_AtomicOperations_unsignedlongint.o TestOpenMPTarget_AtomicOperations_longlongint.o TestOpenMPTarget_AtomicOperations_double.o TestOpenMPTarget_AtomicOperations_float.o + OBJ_OPENMPTARGET += TestOpenMPTarget_AtomicOperations_complexfloat.o TestOpenMPTarget_AtomicOperations_complexdouble.o + OBJ_OPENMPTARGET += TestOpenMPTarget_AtomicViews.o + OBJ_OPENMPTARGET += TestOpenMPTarget_Atomics.o # Commented Out Arbitrary Type Atomics + #OBJ_OPENMPTARGET += TestOpenMPTarget_Team.o # There is still a static function in this + #OBJ_OPENMPTARGET += TestOpenMPTarget_TeamScratch.o + #OBJ_OPENMPTARGET += TestOpenMPTarget_TeamReductionScan.o + #OBJ_OPENMPTARGET += TestOpenMPTarget_Other.o + #OBJ_OPENMPTARGET += TestOpenMPTarget_MDRange_a.o TestOpenMPTarget_MDRange_b.o TestOpenMPTarget_MDRange_c.o TestOpenMPTarget_MDRange_d.o TestOpenMPTarget_MDRange_d.e + #OBJ_OPENMPTARGET += TestOpenMPTarget_Task.o - TEST_TARGETS += test-openmptarget + TARGETS += KokkosCore_UnitTest_OpenMPTarget + TEST_TARGETS += test-openmptarget endif ifeq ($(KOKKOS_INTERNAL_USE_QTHREADS), 1) - OBJ_QTHREADS = TestQthreads_Other.o TestQthreads_Reductions.o TestQthreads_Atomics.o TestQthreads_Team.o - OBJ_QTHREADS += TestQthreads_SubView_a.o TestQthreads_SubView_b.o - OBJ_QTHREADS += TestQthreads_SubView_c01.o TestQthreads_SubView_c02.o TestQthreads_SubView_c03.o - OBJ_QTHREADS += TestQthreads_SubView_c04.o TestQthreads_SubView_c05.o TestQthreads_SubView_c06.o - OBJ_QTHREADS += TestQthreads_SubView_c07.o TestQthreads_SubView_c08.o TestQthreads_SubView_c09.o - OBJ_QTHREADS += TestQthreads_SubView_c10.o TestQthreads_SubView_c11.o TestQthreads_SubView_c12.o - OBJ_QTHREADS += TestQthreads_ViewAPI_a.o TestQthreads_ViewAPI_b.o TestQthreads_ViewAPI_c.o TestQthreads_ViewAPI_d.o TestQthreads_ViewAPI_e.o UnitTestMain.o gtest-all.o - TARGETS += KokkosCore_UnitTest_Qthreads + OBJ_QTHREADS = TestQthreads_Other.o TestQthreads_Reductions.o TestQthreads_Atomics.o TestQthreads_Team.o + OBJ_QTHREADS += TestQthreads_SubView_a.o TestQthreads_SubView_b.o + OBJ_QTHREADS += TestQthreads_SubView_c01.o TestQthreads_SubView_c02.o TestQthreads_SubView_c03.o + OBJ_QTHREADS += TestQthreads_SubView_c04.o TestQthreads_SubView_c05.o TestQthreads_SubView_c06.o + OBJ_QTHREADS += TestQthreads_SubView_c07.o TestQthreads_SubView_c08.o TestQthreads_SubView_c09.o + OBJ_QTHREADS += TestQthreads_SubView_c10.o TestQthreads_SubView_c11.o TestQthreads_SubView_c12.o + OBJ_QTHREADS += TestQthreads_ViewAPI_a.o TestQthreads_ViewAPI_b.o TestQthreads_ViewAPI_c.o TestQthreads_ViewAPI_d.o TestQthreads_ViewAPI_e.o UnitTestMain.o gtest-all.o + TARGETS += KokkosCore_UnitTest_Qthreads - OBJ_QTHREADS2 = UnitTestMainInit.o gtest-all.o - OBJ_QTHREADS2 += TestQthreads_Complex.o - TARGETS += KokkosCore_UnitTest_Qthreads2 + OBJ_QTHREADS2 = UnitTestMainInit.o gtest-all.o + OBJ_QTHREADS2 += TestQthreads_Complex.o + TARGETS += KokkosCore_UnitTest_Qthreads2 - TEST_TARGETS += test-qthreads + TEST_TARGETS += test-qthreads +endif + +ifeq ($(KOKKOS_INTERNAL_USE_HPX), 1) + OBJ_HPX = UnitTestMainInit.o gtest-all.o + OBJ_HPX += TestHPX_Init.o + OBJ_HPX += TestHPX_SharedAlloc.o + OBJ_HPX += TestHPX_RangePolicy.o + OBJ_HPX += TestHPX_View_64bit.o + OBJ_HPX += TestHPX_ViewAPI_a.o TestHPX_ViewAPI_b.o TestHPX_ViewAPI_c.o TestHPX_ViewAPI_d.o TestHPX_ViewAPI_e.o + OBJ_HPX += TestHPX_ViewMapping_a.o TestHPX_ViewMapping_b.o TestHPX_ViewMapping_subview.o + OBJ_HPX += TestHPX_ViewOfClass.o + OBJ_HPX += TestHPX_SubView_a.o TestHPX_SubView_b.o + OBJ_HPX += TestHPX_SubView_c01.o TestHPX_SubView_c02.o TestHPX_SubView_c03.o + OBJ_HPX += TestHPX_SubView_c04.o TestHPX_SubView_c05.o TestHPX_SubView_c06.o + OBJ_HPX += TestHPX_SubView_c07.o TestHPX_SubView_c08.o TestHPX_SubView_c09.o + OBJ_HPX += TestHPX_SubView_c10.o TestHPX_SubView_c11.o TestHPX_SubView_c12.o + OBJ_HPX += TestHPX_SubView_c13.o + OBJ_HPX += TestHPX_Reductions.o + OBJ_HPX += TestHPX_Scan.o + OBJ_HPX += TestHPX_Reducers_a.o TestHPX_Reducers_b.o TestHPX_Reducers_c.o TestHPX_Reducers_d.o + OBJ_HPX += TestHPX_Complex.o + OBJ_HPX += TestHPX_AtomicOperations_int.o TestHPX_AtomicOperations_unsignedint.o TestHPX_AtomicOperations_longint.o + OBJ_HPX += TestHPX_AtomicOperations_unsignedlongint.o TestHPX_AtomicOperations_longlongint.o TestHPX_AtomicOperations_double.o TestHPX_AtomicOperations_float.o + OBJ_HPX += TestHPX_AtomicViews.o TestHPX_Atomics.o + OBJ_HPX += TestHPX_Team.o + OBJ_HPX += TestHPX_TeamVectorRange.o + OBJ_HPX += TestHPX_TeamScratch.o + OBJ_HPX += TestHPX_TeamReductionScan.o + OBJ_HPX += TestHPX_Other.o + OBJ_HPX += TestHPX_MDRange_a.o TestHPX_MDRange_b.o TestHPX_MDRange_c.o TestHPX_MDRange_d.o TestHPX_MDRange_e.o + OBJ_HPX += TestHPX_Crs.o + OBJ_HPX += TestHPX_Task.o + OBJ_HPX += TestHPX_WorkGraph.o + OBJ_HPX += TestHPX_UniqueToken.o + + TARGETS += KokkosCore_UnitTest_HPX + TARGETS += KokkosCore_UnitTest_HPXInterOp + + TEST_TARGETS += test-hpx endif ifeq ($(KOKKOS_INTERNAL_USE_SERIAL), 1) - OBJ_SERIAL = UnitTestMainInit.o gtest-all.o - OBJ_SERIAL += TestSerial_Init.o - OBJ_SERIAL += TestSerial_SharedAlloc.o - OBJ_SERIAL += TestSerial_RangePolicy.o - OBJ_SERIAL += TestSerial_View_64bit.o - OBJ_SERIAL += TestSerial_ViewAPI_a.o TestSerial_ViewAPI_b.o TestSerial_ViewAPI_c.o TestSerial_ViewAPI_d.o TestSerial_ViewAPI_e.o - OBJ_SERIAL += TestSerial_ViewMapping_a.o TestSerial_ViewMapping_b.o TestSerial_ViewMapping_subview.o TestSerial_ViewLayoutStrideAssignment.o - OBJ_SERIAL += TestSerial_ViewOfClass.o - OBJ_SERIAL += TestSerial_SubView_a.o TestSerial_SubView_b.o - OBJ_SERIAL += TestSerial_SubView_c01.o TestSerial_SubView_c02.o TestSerial_SubView_c03.o - OBJ_SERIAL += TestSerial_SubView_c04.o TestSerial_SubView_c05.o TestSerial_SubView_c06.o - OBJ_SERIAL += TestSerial_SubView_c07.o TestSerial_SubView_c08.o TestSerial_SubView_c09.o - OBJ_SERIAL += TestSerial_SubView_c10.o TestSerial_SubView_c11.o TestSerial_SubView_c12.o - OBJ_SERIAL += TestSerial_SubView_c13.o - OBJ_SERIAL += TestSerial_Reductions.o TestSerial_Scan.o - OBJ_SERIAL += TestSerial_Reductions_DeviceView.o - OBJ_SERIAL += TestSerial_Reducers_a.o TestSerial_Reducers_b.o TestSerial_Reducers_c.o TestSerial_Reducers_d.o - OBJ_SERIAL += TestSerial_Complex.o - OBJ_SERIAL += TestSerial_AtomicOperations_int.o TestSerial_AtomicOperations_unsignedint.o TestSerial_AtomicOperations_longint.o - OBJ_SERIAL += TestSerial_AtomicOperations_unsignedlongint.o TestSerial_AtomicOperations_longlongint.o TestSerial_AtomicOperations_double.o TestSerial_AtomicOperations_float.o - OBJ_SERIAL += TestSerial_AtomicViews.o TestSerial_Atomics.o - OBJ_SERIAL += TestSerial_Team.o TestSerial_TeamScratch.o - OBJ_SERIAL += TestSerial_TeamReductionScan.o TestSerial_TeamTeamSize.o - OBJ_SERIAL += TestSerial_Other.o - #HCC_WORKAROUND - ifneq ($(KOKKOS_INTERNAL_COMPILER_HCC), 1) + OBJ_SERIAL = UnitTestMainInit.o gtest-all.o + OBJ_SERIAL += TestSerial_Init.o + OBJ_SERIAL += TestSerial_SharedAlloc.o + OBJ_SERIAL += TestSerial_RangePolicy.o + OBJ_SERIAL += TestSerial_View_64bit.o + OBJ_SERIAL += TestSerial_ViewAPI_a.o TestSerial_ViewAPI_b.o TestSerial_ViewAPI_c.o TestSerial_ViewAPI_d.o TestSerial_ViewAPI_e.o + OBJ_SERIAL += TestSerial_DeepCopyAlignment.o + OBJ_SERIAL += TestSerial_ViewMapping_a.o TestSerial_ViewMapping_b.o TestSerial_ViewMapping_subview.o TestSerial_ViewLayoutStrideAssignment.o + OBJ_SERIAL += TestSerial_ViewOfClass.o + OBJ_SERIAL += TestSerial_SubView_a.o TestSerial_SubView_b.o + OBJ_SERIAL += TestSerial_SubView_c01.o TestSerial_SubView_c02.o TestSerial_SubView_c03.o + OBJ_SERIAL += TestSerial_SubView_c04.o TestSerial_SubView_c05.o TestSerial_SubView_c06.o + OBJ_SERIAL += TestSerial_SubView_c07.o TestSerial_SubView_c08.o TestSerial_SubView_c09.o + OBJ_SERIAL += TestSerial_SubView_c10.o TestSerial_SubView_c11.o TestSerial_SubView_c12.o + OBJ_SERIAL += TestSerial_SubView_c13.o + OBJ_SERIAL += TestSerial_Reductions.o TestSerial_Scan.o + OBJ_SERIAL += TestSerial_Reductions_DeviceView.o + OBJ_SERIAL += TestSerial_Reducers_a.o TestSerial_Reducers_b.o TestSerial_Reducers_c.o TestSerial_Reducers_d.o + OBJ_SERIAL += TestSerial_Complex.o + OBJ_SERIAL += TestSerial_AtomicOperations_int.o TestSerial_AtomicOperations_unsignedint.o TestSerial_AtomicOperations_longint.o + OBJ_SERIAL += TestSerial_AtomicOperations_unsignedlongint.o TestSerial_AtomicOperations_longlongint.o TestSerial_AtomicOperations_double.o TestSerial_AtomicOperations_float.o + OBJ_SERIAL += TestSerial_AtomicOperations_complexfloat.o TestSerial_AtomicOperations_complexdouble.o + OBJ_SERIAL += TestSerial_AtomicViews.o TestSerial_Atomics.o + OBJ_SERIAL += TestSerial_Team.o TestSerial_TeamScratch.o + OBJ_SERIAL += TestSerial_TeamVectorRange.o + OBJ_SERIAL += TestSerial_TeamReductionScan.o TestSerial_TeamTeamSize.o + OBJ_SERIAL += TestSerial_Other.o + #HCC_WORKAROUND + ifneq ($(KOKKOS_INTERNAL_COMPILER_HCC), 1) OBJ_SERIAL += TestSerial_MDRange_a.o TestSerial_MDRange_b.o TestSerial_MDRange_c.o TestSerial_MDRange_d.o TestSerial_MDRange_e.o - endif - OBJ_SERIAL += TestSerial_Crs.o - OBJ_SERIAL += TestSerial_Task.o TestSerial_WorkGraph.o - - TARGETS += KokkosCore_UnitTest_Serial + endif + OBJ_SERIAL += TestSerial_Crs.o + OBJ_SERIAL += TestSerial_Task.o TestSerial_WorkGraph.o + OBJ_SERIAL += TestSerial_LocalDeepCopy.o - TEST_TARGETS += test-serial + TARGETS += KokkosCore_UnitTest_Serial + + TEST_TARGETS += test-serial endif OBJ_HWLOC = TestHWLOC.o UnitTestMain.o gtest-all.o @@ -298,10 +356,10 @@ TEST_TARGETS += test-host-barrier OBJ_DEFAULT = UnitTestMainInit.o gtest-all.o ifneq ($(KOKKOS_INTERNAL_USE_OPENMPTARGET), 1) ifneq ($(KOKKOS_INTERNAL_COMPILER_HCC), 1) - OBJ_DEFAULT += TestDefaultDeviceType.o - OBJ_DEFAULT += TestDefaultDeviceType_a1.o TestDefaultDeviceType_b1.o TestDefaultDeviceType_c1.o - OBJ_DEFAULT += TestDefaultDeviceType_a2.o TestDefaultDeviceType_b2.o TestDefaultDeviceType_c2.o - OBJ_DEFAULT += TestDefaultDeviceType_a3.o TestDefaultDeviceType_b3.o TestDefaultDeviceType_c3.o + OBJ_DEFAULT += TestDefaultDeviceType.o + OBJ_DEFAULT += TestDefaultDeviceType_a1.o TestDefaultDeviceType_b1.o TestDefaultDeviceType_c1.o + OBJ_DEFAULT += TestDefaultDeviceType_a2.o TestDefaultDeviceType_b2.o TestDefaultDeviceType_c2.o + OBJ_DEFAULT += TestDefaultDeviceType_a3.o TestDefaultDeviceType_b3.o TestDefaultDeviceType_c3.o OBJ_DEFAULT += TestDefaultDeviceType_d.o endif endif @@ -325,9 +383,11 @@ TEST_TARGETS += ${INITTESTS_TEST_TARGETS} KokkosCore_UnitTest_Cuda: $(OBJ_CUDA) $(KOKKOS_LINK_DEPENDS) $(LINK) $(EXTRA_PATH) $(OBJ_CUDA) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_Cuda -KokkosCore_UnitTest_CudaInterOp: UnitTestMain.o gtest-all.o TestCuda_InterOp.o - $(LINK) $(EXTRA_PATH) UnitTestMain.o gtest-all.o TestCuda_InterOp.o $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_CudaInterOp - +KokkosCore_UnitTest_CudaInterOpInit: UnitTestMain.o gtest-all.o TestCuda_InterOp_Init.o $(KOKKOS_LINK_DEPENDS) + $(LINK) $(EXTRA_PATH) UnitTestMain.o gtest-all.o TestCuda_InterOp_Init.o $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_CudaInterOpInit +KokkosCore_UnitTest_CudaInterOpStreams: UnitTestMain.o gtest-all.o TestCuda_InterOp_Streams.o $(KOKKOS_LINK_DEPENDS) + $(LINK) $(EXTRA_PATH) UnitTestMain.o gtest-all.o TestCuda_InterOp_Streams.o $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_CudaInterOpStreams + KokkosCore_UnitTest_ROCm: $(OBJ_ROCM) $(KOKKOS_LINK_DEPENDS) $(LINK) $(EXTRA_PATH) $(OBJ_ROCM) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_ROCm @@ -337,7 +397,7 @@ KokkosCore_UnitTest_Threads: $(OBJ_THREADS) $(KOKKOS_LINK_DEPENDS) KokkosCore_UnitTest_OpenMP: $(OBJ_OPENMP) $(KOKKOS_LINK_DEPENDS) $(LINK) $(EXTRA_PATH) $(OBJ_OPENMP) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_OpenMP -KokkosCore_UnitTest_OpenMPInterOp: UnitTestMain.o gtest-all.o TestOpenMP_InterOp.o +KokkosCore_UnitTest_OpenMPInterOp: UnitTestMain.o gtest-all.o TestOpenMP_InterOp.o $(KOKKOS_LINK_DEPENDS) $(LINK) $(EXTRA_PATH) UnitTestMain.o gtest-all.o TestOpenMP_InterOp.o $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_OpenMPInterOp KokkosCore_UnitTest_OpenMPTarget: $(OBJ_OPENMPTARGET) $(KOKKOS_LINK_DEPENDS) @@ -352,6 +412,12 @@ KokkosCore_UnitTest_Qthreads: $(OBJ_QTHREADS) $(KOKKOS_LINK_DEPENDS) KokkosCore_UnitTest_Qthreads2: $(OBJ_QTHREADS2) $(KOKKOS_LINK_DEPENDS) $(LINK) $(EXTRA_PATH) $(OBJ_QTHREADS2) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_Qthreads2 +KokkosCore_UnitTest_HPX: $(OBJ_HPX) $(KOKKOS_LINK_DEPENDS) + $(LINK) $(EXTRA_PATH) $(OBJ_HPX) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_HPX + +KokkosCore_UnitTest_HPXInterOp: UnitTestMain.o gtest-all.o TestHPX_InterOp.o $(KOKKOS_LINK_DEPENDS) + $(LINK) $(EXTRA_PATH) UnitTestMain.o gtest-all.o TestHPX_InterOp.o $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_HPXInterOp + KokkosCore_UnitTest_HWLOC: $(OBJ_HWLOC) $(KOKKOS_LINK_DEPENDS) $(LINK) $(EXTRA_PATH) $(OBJ_HWLOC) $(KOKKOS_LIBS) $(LIB) $(KOKKOS_LDFLAGS) $(LDFLAGS) -o KokkosCore_UnitTest_HWLOC @@ -376,7 +442,8 @@ ${INITTESTS_TARGETS}: KokkosCore_UnitTest_DefaultDeviceTypeInit_%: TestDefaultDe test-cuda: KokkosCore_UnitTest_Cuda ./KokkosCore_UnitTest_Cuda - ./KokkosCore_UnitTest_CudaInterOp + ./KokkosCore_UnitTest_CudaInterOpInit + ./KokkosCore_UnitTest_CudaInterOpStreams test-rocm: KokkosCore_UnitTest_ROCm ./KokkosCore_UnitTest_ROCm @@ -398,6 +465,10 @@ test-qthreads: KokkosCore_UnitTest_Qthreads KokkosCore_UnitTest_Qthreads2 ./KokkosCore_UnitTest_Qthreads ./KokkosCore_UnitTest_Qthreads2 +test-hpx: KokkosCore_UnitTest_HPX + ./KokkosCore_UnitTest_HPX + ./KokkosCore_UnitTest_HPXInterOp + test-hwloc: KokkosCore_UnitTest_HWLOC ./KokkosCore_UnitTest_HWLOC diff --git a/lib/kokkos/core/unit_test/TestAtomic.hpp b/lib/kokkos/core/unit_test/TestAtomic.hpp index 58b6325115..ee93d53470 100644 --- a/lib/kokkos/core/unit_test/TestAtomic.hpp +++ b/lib/kokkos/core/unit_test/TestAtomic.hpp @@ -211,13 +211,13 @@ T AddLoop( int loop ) { f_zero.data = data; Kokkos::parallel_for( 1, f_zero ); - execution_space::fence(); + execution_space().fence(); struct AddFunctor< T, execution_space > f_add; f_add.data = data; Kokkos::parallel_for( loop, f_add ); - execution_space::fence(); + execution_space().fence(); Kokkos::deep_copy( h_data, data ); T val = h_data(); @@ -226,7 +226,7 @@ T AddLoop( int loop ) { f_add_red.data = data; int dummy_result; Kokkos::parallel_reduce( loop, f_add_red , dummy_result ); - execution_space::fence(); + execution_space().fence(); return val; } @@ -298,12 +298,12 @@ T CASLoop( int loop ) { f_zero.data = data; Kokkos::parallel_for( 1, f_zero ); - execution_space::fence(); + execution_space().fence(); struct CASFunctor< T, execution_space > f_cas; f_cas.data = data; Kokkos::parallel_for( loop, f_cas ); - execution_space::fence(); + execution_space().fence(); Kokkos::deep_copy( h_data, data ); T val = h_data(); @@ -312,7 +312,7 @@ T CASLoop( int loop ) { f_cas_red.data = data; int dummy_result; Kokkos::parallel_reduce( loop, f_cas_red , dummy_result ); - execution_space::fence(); + execution_space().fence(); return val; } @@ -381,20 +381,20 @@ T ExchLoop( int loop ) { f_zero.data = data; Kokkos::parallel_for( 1, f_zero ); - execution_space::fence(); + execution_space().fence(); typename ZeroFunctor< T, execution_space >::type data2( "Data" ); typename ZeroFunctor< T, execution_space >::h_type h_data2( "HData" ); f_zero.data = data2; Kokkos::parallel_for( 1, f_zero ); - execution_space::fence(); + execution_space().fence(); struct ExchFunctor< T, execution_space > f_exch; f_exch.data = data; f_exch.data2 = data2; Kokkos::parallel_for( loop, f_exch ); - execution_space::fence(); + execution_space().fence(); Kokkos::deep_copy( h_data, data ); Kokkos::deep_copy( h_data2, data2 ); @@ -405,7 +405,7 @@ T ExchLoop( int loop ) { f_exch_red.data2 = data2; int dummy_result; Kokkos::parallel_reduce( loop, f_exch_red , dummy_result ); - execution_space::fence(); + execution_space().fence(); return val; } diff --git a/lib/kokkos/core/unit_test/TestAtomicOperations.hpp b/lib/kokkos/core/unit_test/TestAtomicOperations.hpp index d068c18d87..e043737e42 100644 --- a/lib/kokkos/core/unit_test/TestAtomicOperations.hpp +++ b/lib/kokkos/core/unit_test/TestAtomicOperations.hpp @@ -113,13 +113,13 @@ T MaxAtomic( T i0, T i1 ) { f_init.data = data; Kokkos::parallel_for( 1, f_init ); - execution_space::fence(); + execution_space().fence(); struct MaxFunctor< T, execution_space > f( i0, i1 ); f.data = data; Kokkos::parallel_for( 1, f ); - execution_space::fence(); + execution_space().fence(); Kokkos::deep_copy( h_data, data ); T val = h_data(); @@ -191,13 +191,13 @@ T MinAtomic( T i0, T i1 ) { f_init.data = data; Kokkos::parallel_for( 1, f_init ); - execution_space::fence(); + execution_space().fence(); struct MinFunctor< T, execution_space > f( i0, i1 ); f.data = data; Kokkos::parallel_for( 1, f ); - execution_space::fence(); + execution_space().fence(); Kokkos::deep_copy( h_data, data ); T val = h_data(); @@ -268,13 +268,13 @@ T IncAtomic( T i0 ) { f_init.data = data; Kokkos::parallel_for( 1, f_init ); - execution_space::fence(); + execution_space().fence(); struct IncFunctor< T, execution_space > f( i0 ); f.data = data; Kokkos::parallel_for( 1, f ); - execution_space::fence(); + execution_space().fence(); Kokkos::deep_copy( h_data, data ); T val = h_data(); @@ -345,13 +345,13 @@ T DecAtomic( T i0 ) { f_init.data = data; Kokkos::parallel_for( 1, f_init ); - execution_space::fence(); + execution_space().fence(); struct DecFunctor< T, execution_space > f( i0 ); f.data = data; Kokkos::parallel_for( 1, f ); - execution_space::fence(); + execution_space().fence(); Kokkos::deep_copy( h_data, data ); T val = h_data(); @@ -423,13 +423,13 @@ T MulAtomic( T i0, T i1 ) { f_init.data = data; Kokkos::parallel_for( 1, f_init ); - execution_space::fence(); + execution_space().fence(); struct MulFunctor< T, execution_space > f( i0, i1 ); f.data = data; Kokkos::parallel_for( 1, f ); - execution_space::fence(); + execution_space().fence(); Kokkos::deep_copy( h_data, data ); T val = h_data(); @@ -501,13 +501,13 @@ T DivAtomic( T i0, T i1 ) { f_init.data = data; Kokkos::parallel_for( 1, f_init ); - execution_space::fence(); + execution_space().fence(); struct DivFunctor< T, execution_space > f( i0, i1 ); f.data = data; Kokkos::parallel_for( 1, f ); - execution_space::fence(); + execution_space().fence(); Kokkos::deep_copy( h_data, data ); T val = h_data(); @@ -536,7 +536,9 @@ bool DivAtomicTest( T i0, T i1 ) bool passed = true; - if ( (resSerial-res)*(resSerial-res) > 1e-10 ) { + using std::abs; + using Kokkos::abs; + if ( abs( (resSerial-res) * 1.) > 1e-5 ) { passed = false; std::cout << "Loop<" @@ -579,13 +581,13 @@ T ModAtomic( T i0, T i1 ) { f_init.data = data; Kokkos::parallel_for( 1, f_init ); - execution_space::fence(); + execution_space().fence(); struct ModFunctor< T, execution_space > f( i0, i1 ); f.data = data; Kokkos::parallel_for( 1, f ); - execution_space::fence(); + execution_space().fence(); Kokkos::deep_copy( h_data, data ); T val = h_data(); @@ -657,13 +659,13 @@ T AndAtomic( T i0, T i1 ) { f_init.data = data; Kokkos::parallel_for( 1, f_init ); - execution_space::fence(); + execution_space().fence(); struct AndFunctor< T, execution_space > f( i0, i1 ); f.data = data; Kokkos::parallel_for( 1, f ); - execution_space::fence(); + execution_space().fence(); Kokkos::deep_copy( h_data, data ); T val = h_data(); @@ -735,13 +737,13 @@ T OrAtomic( T i0, T i1 ) { f_init.data = data; Kokkos::parallel_for( 1, f_init ); - execution_space::fence(); + execution_space().fence(); struct OrFunctor< T, execution_space > f( i0, i1 ); f.data = data; Kokkos::parallel_for( 1, f ); - execution_space::fence(); + execution_space().fence(); Kokkos::deep_copy( h_data, data ); T val = h_data(); @@ -813,13 +815,13 @@ T XorAtomic( T i0, T i1 ) { f_init.data = data; Kokkos::parallel_for( 1, f_init ); - execution_space::fence(); + execution_space().fence(); struct XorFunctor< T, execution_space > f( i0, i1 ); f.data = data; Kokkos::parallel_for( 1, f ); - execution_space::fence(); + execution_space().fence(); Kokkos::deep_copy( h_data, data ); T val = h_data(); @@ -891,13 +893,13 @@ T LShiftAtomic( T i0, T i1 ) { f_init.data = data; Kokkos::parallel_for( 1, f_init ); - execution_space::fence(); + execution_space().fence(); struct LShiftFunctor< T, execution_space > f( i0, i1 ); f.data = data; Kokkos::parallel_for( 1, f ); - execution_space::fence(); + execution_space().fence(); Kokkos::deep_copy( h_data, data ); T val = h_data(); @@ -969,13 +971,13 @@ T RShiftAtomic( T i0, T i1 ) { f_init.data = data; Kokkos::parallel_for( 1, f_init ); - execution_space::fence(); + execution_space().fence(); struct RShiftFunctor< T, execution_space > f( i0, i1 ); f.data = data; Kokkos::parallel_for( 1, f ); - execution_space::fence(); + execution_space().fence(); Kokkos::deep_copy( h_data, data ); T val = h_data(); diff --git a/lib/kokkos/core/unit_test/TestAtomicOperations_complexdouble.hpp b/lib/kokkos/core/unit_test/TestAtomicOperations_complexdouble.hpp new file mode 100644 index 0000000000..a8474d8952 --- /dev/null +++ b/lib/kokkos/core/unit_test/TestAtomicOperations_complexdouble.hpp @@ -0,0 +1,57 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include + +namespace Test { +TEST_F( TEST_CATEGORY , atomic_operations_complexdouble ) +{ + const int start = 1; // Avoid zero for division. + const int end = 11; + for ( int i = start; i < end; ++i ) + { + ASSERT_TRUE( ( TestAtomicOperations::MulAtomicTest< Kokkos::complex, TEST_EXECSPACE >( start , end - i) ) ); + ASSERT_TRUE( ( TestAtomicOperations::DivAtomicTest< Kokkos::complex, TEST_EXECSPACE >( start , end - i) ) ); + } +} +} diff --git a/lib/kokkos/core/unit_test/TestAtomicOperations_complexfloat.hpp b/lib/kokkos/core/unit_test/TestAtomicOperations_complexfloat.hpp new file mode 100644 index 0000000000..961418e675 --- /dev/null +++ b/lib/kokkos/core/unit_test/TestAtomicOperations_complexfloat.hpp @@ -0,0 +1,57 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include + +namespace Test { +TEST_F( TEST_CATEGORY , atomic_operations_complexfloat ) +{ + const int start = 1; // Avoid zero for division. + const int end = 11; + for ( int i = start; i < end; ++i ) + { + ASSERT_TRUE( ( TestAtomicOperations::MulAtomicTest< Kokkos::complex, TEST_EXECSPACE >( start , end - i) ) ); + ASSERT_TRUE( ( TestAtomicOperations::DivAtomicTest< Kokkos::complex, TEST_EXECSPACE >( start , end - i) ) ); + } +} +} diff --git a/lib/kokkos/core/unit_test/TestCXX11.hpp b/lib/kokkos/core/unit_test/TestCXX11.hpp index 8a158e2667..542b4a1912 100644 --- a/lib/kokkos/core/unit_test/TestCXX11.hpp +++ b/lib/kokkos/core/unit_test/TestCXX11.hpp @@ -235,6 +235,7 @@ double ReduceTestFunctor() { else { Kokkos::parallel_reduce( policy_type( 25, Kokkos::AUTO ), FunctorReduceTest< DeviceType >( a ), unmanaged_result( & result ) ); } + Kokkos::fence(); return result; } @@ -281,6 +282,7 @@ double ReduceTestLambda() { } }, unmanaged_result( & result ) ); } + Kokkos::fence(); return result; } diff --git a/lib/kokkos/core/unit_test/TestCompilerMacros.hpp b/lib/kokkos/core/unit_test/TestCompilerMacros.hpp index e6b5c48d3d..07c332a9ae 100644 --- a/lib/kokkos/core/unit_test/TestCompilerMacros.hpp +++ b/lib/kokkos/core/unit_test/TestCompilerMacros.hpp @@ -102,7 +102,7 @@ bool Test() { AddFunctor< DeviceType > f( a, b ); Kokkos::parallel_for( 1024, f ); - DeviceType::fence(); + DeviceType().fence(); return true; } diff --git a/lib/kokkos/core/unit_test/TestDeepCopy.hpp b/lib/kokkos/core/unit_test/TestDeepCopy.hpp new file mode 100644 index 0000000000..aebf263290 --- /dev/null +++ b/lib/kokkos/core/unit_test/TestDeepCopy.hpp @@ -0,0 +1,167 @@ +#include + +namespace Test { + +namespace Impl { +template +struct TestDeepCopy { + + typedef Kokkos::View a_base_t; + typedef Kokkos::View b_base_t; + typedef Kokkos::View a_char_t; + typedef Kokkos::View b_char_t; + + typedef Kokkos::RangePolicy policyA_t; + typedef Kokkos::RangePolicy policyB_t; + + static void reset_a_copy_and_b(Kokkos::View a_char_copy, Kokkos::View b_char) { + const int N = b_char.extent(0); + Kokkos::parallel_for("TestDeepCopy: FillA_copy",policyA_t(0,N), KOKKOS_LAMBDA (const int& i) { + a_char_copy(i) = char(0); + }); + Kokkos::parallel_for("TestDeepCopy: FillB",policyB_t(0,N), KOKKOS_LAMBDA (const int& i) { + b_char(i) = char(0); + }); + } + + static int compare_equal(Kokkos::View a_char_copy, Kokkos::View a_char) { + const int N = a_char.extent(0); + int errors; + Kokkos::parallel_reduce("TestDeepCopy: FillA_copy",policyA_t(0,N), KOKKOS_LAMBDA (const int& i, int& lsum) { + if(a_char_copy(i) != a_char(i)) lsum++; + },errors); + return errors; + } + + static void run_test(int num_bytes) { + a_base_t a_base("test_space_to_space",(num_bytes+128)/8); + a_base_t a_base_copy("test_space_to_space",(num_bytes+128)/8); + Kokkos::View b_base("test_space_to_space",(num_bytes+128)/8); + + Kokkos::View a_char((char*) a_base.data(),a_base.extent(0)*8); + Kokkos::View a_char_copy((char*) a_base_copy.data(),a_base.extent(0)*8); + Kokkos::View b_char((char*) b_base.data(),b_base.extent(0)*8); + + Kokkos::parallel_for("TestDeepCopy: FillA",policyA_t(0,a_char.extent(0)), KOKKOS_LAMBDA (const int& i) { + a_char(i) = static_cast(i%97)+1; + }); + + reset_a_copy_and_b(a_char_copy, b_char); + + { + int check = compare_equal(a_char_copy,a_char); + ASSERT_EQ( check, a_char.extent(0) ); + } + + // (a.data()%8, (a.data()+a.extent(0))%8, b.data()%8, (b.data()+b.extent(0))%8 + // (0,0,0,0) + { + int a_begin = 0; + int a_end = 0; + int b_begin = 0; + int b_end = 0; + auto a = Kokkos::subview(a_char,std::pair(a_begin,a_char.extent(0)-a_end)); + auto b = Kokkos::subview(b_char,std::pair(b_begin,b_char.extent(0)-b_end)); + auto a_copy = Kokkos::subview(a_char_copy,std::pair(a_begin,a_char_copy.extent(0)-a_end)); + Kokkos::deep_copy(b,a); + Kokkos::deep_copy(a_copy,b); + int check = compare_equal(a_copy,a); + ASSERT_EQ( check, 0 ); + } + + { + int a_begin = 0; + int a_end = 5; + int b_begin = 0; + int b_end = 5; + auto a = Kokkos::subview(a_char,std::pair(a_begin,a_char.extent(0)-a_end)); + auto b = Kokkos::subview(b_char,std::pair(b_begin,b_char.extent(0)-b_end)); + auto a_copy = Kokkos::subview(a_char_copy,std::pair(a_begin,a_char_copy.extent(0)-a_end)); + Kokkos::deep_copy(b,a); + Kokkos::deep_copy(a_copy,b); + int check = compare_equal(a_copy,a); + ASSERT_EQ( check, 0 ); + } + + { + int a_begin = 3; + int a_end = 0; + int b_begin = 3; + int b_end = 0; + auto a = Kokkos::subview(a_char,std::pair(a_begin,a_char.extent(0)-a_end)); + auto b = Kokkos::subview(b_char,std::pair(b_begin,b_char.extent(0)-b_end)); + auto a_copy = Kokkos::subview(a_char_copy,std::pair(a_begin,a_char_copy.extent(0)-a_end)); + Kokkos::deep_copy(b,a); + Kokkos::deep_copy(a_copy,b); + int check = compare_equal(a_copy,a); + ASSERT_EQ( check, 0 ); + } + + { + int a_begin = 3; + int a_end = 6; + int b_begin = 3; + int b_end = 6; + auto a = Kokkos::subview(a_char,std::pair(a_begin,a_char.extent(0)-a_end)); + auto b = Kokkos::subview(b_char,std::pair(b_begin,b_char.extent(0)-b_end)); + auto a_copy = Kokkos::subview(a_char_copy,std::pair(a_begin,a_char_copy.extent(0)-a_end)); + Kokkos::deep_copy(b,a); + Kokkos::deep_copy(a_copy,b); + int check = compare_equal(a_copy,a); + ASSERT_EQ( check, 0 ); + } + + { + int a_begin = 5; + int a_end = 4; + int b_begin = 3; + int b_end = 6; + auto a = Kokkos::subview(a_char,std::pair(a_begin,a_char.extent(0)-a_end)); + auto b = Kokkos::subview(b_char,std::pair(b_begin,b_char.extent(0)-b_end)); + auto a_copy = Kokkos::subview(a_char_copy,std::pair(a_begin,a_char_copy.extent(0)-a_end)); + Kokkos::deep_copy(b,a); + Kokkos::deep_copy(a_copy,b); + int check = compare_equal(a_copy,a); + ASSERT_EQ( check, 0 ); + } + + { + int a_begin = 0; + int a_end = 8; + int b_begin = 2; + int b_end = 6; + auto a = Kokkos::subview(a_char,std::pair(a_begin,a_char.extent(0)-a_end)); + auto b = Kokkos::subview(b_char,std::pair(b_begin,b_char.extent(0)-b_end)); + auto a_copy = Kokkos::subview(a_char_copy,std::pair(a_begin,a_char_copy.extent(0)-a_end)); + Kokkos::deep_copy(b,a); + Kokkos::deep_copy(a_copy,b); + int check = compare_equal(a_copy,a); + ASSERT_EQ( check, 0 ); + } + + { + int a_begin = 2; + int a_end = 6; + int b_begin = 0; + int b_end = 8; + auto a = Kokkos::subview(a_char,std::pair(a_begin,a_char.extent(0)-a_end)); + auto b = Kokkos::subview(b_char,std::pair(b_begin,b_char.extent(0)-b_end)); + auto a_copy = Kokkos::subview(a_char_copy,std::pair(a_begin,a_char_copy.extent(0)-a_end)); + Kokkos::deep_copy(b,a); + Kokkos::deep_copy(a_copy,b); + int check = compare_equal(a_copy,a); + ASSERT_EQ( check, 0 ); + } + + } +}; +} + +TEST_F( TEST_CATEGORY, deep_copy_alignment ) +{ + { Impl::TestDeepCopy< TEST_EXECSPACE::memory_space , TEST_EXECSPACE::memory_space >::run_test( 100000 ); } + { Impl::TestDeepCopy< Kokkos::HostSpace , TEST_EXECSPACE::memory_space >::run_test( 100000 ); } + { Impl::TestDeepCopy< TEST_EXECSPACE::memory_space , Kokkos::HostSpace >::run_test( 100000 ); } +} + +} diff --git a/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit.hpp b/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit.hpp index 1e1418fcbf..1261948f87 100644 --- a/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit.hpp +++ b/lib/kokkos/core/unit_test/TestDefaultDeviceTypeInit.hpp @@ -222,6 +222,14 @@ void check_correct_initialization( const Kokkos::InitArguments & argstruct ) { expected_nthreads = 1; } #endif + +#ifdef KOKKOS_ENABLE_HPX + // HPX uses all cores on machine by default. Skip this test. + if ( std::is_same< Kokkos::DefaultExecutionSpace, Kokkos::Experimental::HPX >::value || + std::is_same< Kokkos::DefaultHostExecutionSpace, Kokkos::Experimental::HPX >::value ) { + return; + } +#endif } int expected_numa = argstruct.num_numa; diff --git a/lib/kokkos/core/unit_test/TestLocalDeepCopy.hpp b/lib/kokkos/core/unit_test/TestLocalDeepCopy.hpp new file mode 100644 index 0000000000..31bda530a5 --- /dev/null +++ b/lib/kokkos/core/unit_test/TestLocalDeepCopy.hpp @@ -0,0 +1,904 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include + +#include +#include +#include +#include + +#include + +namespace Test { + + template + void impl_test_local_deepcopy_teampolicy_rank_1 (const int N) { + + // Allocate matrices on device. + ViewType A( "A", N, N, N, N, N, N, N, N ); + ViewType B( "B", N, N, N, N, N, N, N, N ); + + // Create host mirrors of device views. + typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A ); + typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B ); + + // Initialize A matrix. + auto subA = Kokkos::subview(A, 1, 1, 1, 1, 1, 1, Kokkos::ALL(), Kokkos::ALL()); + Kokkos::deep_copy( subA, 10.0 ); + + typedef Kokkos::TeamPolicy team_policy; + typedef typename Kokkos::TeamPolicy::member_type member_type; + + //Deep Copy + Kokkos::parallel_for( team_policy( N, Kokkos::AUTO ), KOKKOS_LAMBDA ( const member_type &teamMember ) { + int lid = teamMember.league_rank();// returns a number between 0 and N + auto subSrc = Kokkos::subview(A, 1, 1, 1, 1, 1, 1, lid, Kokkos::ALL()); + auto subDst = Kokkos::subview(B, 1, 1, 1, 1, 1, 1, lid, Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(teamMember,subDst,subSrc); + }); + + Kokkos::deep_copy( h_A, A ); + Kokkos::deep_copy( h_B, B ); + + bool test = true; + for(size_t i=0; i + void impl_test_local_deepcopy_teampolicy_rank_2 (const int N) { + + // Allocate matrices on device. + ViewType A( "A", N, N, N, N, N, N, N, N ); + ViewType B( "B", N, N, N, N, N, N, N, N ); + + // Create host mirrors of device views. + typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A ); + typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B ); + + // Initialize A matrix. + auto subA = Kokkos::subview(A, 1, 1, 1, 1, 1, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::deep_copy( subA, 10.0 ); + + typedef Kokkos::TeamPolicy team_policy; + typedef typename Kokkos::TeamPolicy::member_type member_type; + + //Deep Copy + Kokkos::parallel_for( team_policy( N, Kokkos::AUTO ), KOKKOS_LAMBDA ( const member_type &teamMember ) { + int lid = teamMember.league_rank();// returns a number between 0 and N + auto subSrc = Kokkos::subview(A, 1, 1, 1, 1, 1, lid, Kokkos::ALL(), Kokkos::ALL()); + auto subDst = Kokkos::subview(B, 1, 1, 1, 1, 1, lid, Kokkos::ALL(), Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(teamMember,subDst,subSrc); + }); + + Kokkos::deep_copy( h_A, A ); + Kokkos::deep_copy( h_B, B ); + + bool test = true; + for(size_t i=0; i + void impl_test_local_deepcopy_teampolicy_rank_3 (const int N) { + + // Allocate matrices on device. + ViewType A( "A", N, N, N, N, N, N, N, N ); + ViewType B( "B", N, N, N, N, N, N, N, N ); + + // Create host mirrors of device views. + typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A ); + typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B ); + + // Initialize A matrix. + auto subA = Kokkos::subview(A, 1, 1, 1, 1, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::deep_copy( subA, 10.0 ); + + typedef Kokkos::TeamPolicy team_policy; + typedef typename Kokkos::TeamPolicy::member_type member_type; + + //Deep Copy + Kokkos::parallel_for( team_policy( N, Kokkos::AUTO ), KOKKOS_LAMBDA ( const member_type &teamMember ) { + int lid = teamMember.league_rank();// returns a number between 0 and N + auto subSrc = Kokkos::subview(A, 1, 1, 1, 1, lid, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + auto subDst = Kokkos::subview(B, 1, 1, 1, 1, lid, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(teamMember,subDst,subSrc); + }); + + Kokkos::deep_copy( h_A, A ); + Kokkos::deep_copy( h_B, B ); + + bool test = true; + for(size_t i=0; i + void impl_test_local_deepcopy_teampolicy_rank_4 (const int N) { + + // Allocate matrices on device. + ViewType A( "A", N, N, N, N, N, N, N, N ); + ViewType B( "B", N, N, N, N, N, N, N, N ); + + // Create host mirrors of device views. + typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A ); + typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B ); + + // Initialize A matrix. + auto subA = Kokkos::subview(A, 1, 1, 1, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::deep_copy( subA, 10.0 ); + + typedef Kokkos::TeamPolicy team_policy; + typedef typename Kokkos::TeamPolicy::member_type member_type; + + //Deep Copy + Kokkos::parallel_for( team_policy( N, Kokkos::AUTO ), KOKKOS_LAMBDA ( const member_type &teamMember ) { + int lid = teamMember.league_rank();// returns a number between 0 and N + auto subSrc = Kokkos::subview(A, 1, 1, 1, lid, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + auto subDst = Kokkos::subview(B, 1, 1, 1, lid, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(teamMember,subDst,subSrc); + }); + + Kokkos::deep_copy( h_A, A ); + Kokkos::deep_copy( h_B, B ); + + bool test = true; + for(size_t i=0; i + void impl_test_local_deepcopy_teampolicy_rank_5 (const int N) { + + // Allocate matrices on device. + ViewType A( "A", N, N, N, N, N, N, N, N ); + ViewType B( "B", N, N, N, N, N, N, N, N ); + + // Create host mirrors of device views. + typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A ); + typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B ); + + // Initialize A matrix. + auto subA = Kokkos::subview(A, 1, 1, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::deep_copy( subA, 10.0 ); + + typedef Kokkos::TeamPolicy team_policy; + typedef typename Kokkos::TeamPolicy::member_type member_type; + + //Deep Copy + Kokkos::parallel_for( team_policy( N, Kokkos::AUTO ), KOKKOS_LAMBDA ( const member_type &teamMember ) { + int lid = teamMember.league_rank();// returns a number between 0 and N + auto subSrc = Kokkos::subview(A, 1, 1, lid, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + auto subDst = Kokkos::subview(B, 1, 1, lid, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(teamMember,subDst,subSrc); + }); + + Kokkos::deep_copy( h_A, A ); + Kokkos::deep_copy( h_B, B ); + + bool test = true; + for(size_t i=0; i + void impl_test_local_deepcopy_teampolicy_rank_6 (const int N) { + + // Allocate matrices on device. + ViewType A( "A", N, N, N, N, N, N, N, N ); + ViewType B( "B", N, N, N, N, N, N, N, N ); + + // Create host mirrors of device views. + typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A ); + typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B ); + + // Initialize A matrix. + auto subA = Kokkos::subview(A, 1, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::deep_copy( subA, 10.0 ); + + typedef Kokkos::TeamPolicy team_policy; + typedef typename Kokkos::TeamPolicy::member_type member_type; + + //Deep Copy + Kokkos::parallel_for( team_policy( N, Kokkos::AUTO ), KOKKOS_LAMBDA ( const member_type &teamMember ) { + int lid = teamMember.league_rank();// returns a number between 0 and N + auto subSrc = Kokkos::subview(A, 1, lid, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + auto subDst = Kokkos::subview(B, 1, lid, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(teamMember,subDst,subSrc); + }); + + Kokkos::deep_copy( h_A, A ); + Kokkos::deep_copy( h_B, B ); + + bool test = true; + for(size_t i=0; i + void impl_test_local_deepcopy_teampolicy_rank_7 (const int N) { + + // Allocate matrices on device. + ViewType A( "A", N, N, N, N, N, N, N, N ); + ViewType B( "B", N, N, N, N, N, N, N, N ); + + // Create host mirrors of device views. + typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A ); + typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B ); + + // Initialize A matrix. + Kokkos::deep_copy( A, 10.0 ); + + typedef Kokkos::TeamPolicy team_policy; + typedef typename Kokkos::TeamPolicy::member_type member_type; + + //Deep Copy + Kokkos::parallel_for( team_policy( N, Kokkos::AUTO ), KOKKOS_LAMBDA ( const member_type &teamMember ) { + int lid = teamMember.league_rank();// returns a number between 0 and N + auto subSrc = Kokkos::subview(A, lid, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + auto subDst = Kokkos::subview(B, lid, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(teamMember,subDst,subSrc); + }); + + Kokkos::deep_copy( h_A, A ); + Kokkos::deep_copy( h_B, B ); + + bool test = true; + for(size_t i=0; i + void impl_test_local_deepcopy_rangepolicy_rank_1 (const int N) { + + // Allocate matrices on device. + ViewType A( "A", N, N, N, N, N, N, N, N ); + ViewType B( "B", N, N, N, N, N, N, N, N ); + + // Create host mirrors of device views. + typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A ); + typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B ); + + // Initialize A matrix. + auto subA = Kokkos::subview(A, 1, 1, 1, 1, 1, 1, Kokkos::ALL(), Kokkos::ALL()); + Kokkos::deep_copy( subA, 10.0 ); + + //Deep Copy + Kokkos::parallel_for( Kokkos::RangePolicy(0,N), KOKKOS_LAMBDA ( const int& i ) { + auto subSrc = Kokkos::subview(A, 1, 1, 1, 1, 1, 1, i, Kokkos::ALL()); + auto subDst = Kokkos::subview(B, 1, 1, 1, 1, 1, 1, i, Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(subDst,subSrc); + }); + + Kokkos::deep_copy( h_A, A ); + Kokkos::deep_copy( h_B, B ); + + bool test = true; + for(size_t i=0; i(0,N), KOKKOS_LAMBDA ( const int& i ) { + auto subDst = Kokkos::subview(B, 1, 1, 1, 1, 1, 1, i, Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(subDst,20.0); + }); + + Kokkos::deep_copy( h_B, B ); + + double sum_all = 0.0; + for(size_t i=0; i + void impl_test_local_deepcopy_rangepolicy_rank_2 (const int N) { + + // Allocate matrices on device. + ViewType A( "A", N, N, N, N, N, N, N, N ); + ViewType B( "B", N, N, N, N, N, N, N, N ); + + // Create host mirrors of device views. + typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A ); + typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B ); + + // Initialize A matrix. + auto subA = Kokkos::subview(A, 1, 1, 1, 1, 1, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::deep_copy( subA, 10.0 ); + + //Deep Copy + Kokkos::parallel_for( Kokkos::RangePolicy(0,N), KOKKOS_LAMBDA ( const int& i ) { + auto subSrc = Kokkos::subview(A, 1, 1, 1, 1, 1, i, Kokkos::ALL(), Kokkos::ALL()); + auto subDst = Kokkos::subview(B, 1, 1, 1, 1, 1, i, Kokkos::ALL(), Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(subDst,subSrc); + }); + + Kokkos::deep_copy( h_A, A ); + Kokkos::deep_copy( h_B, B ); + + bool test = true; + for(size_t i=0; i(0,N), KOKKOS_LAMBDA ( const int& i ) { + auto subDst = Kokkos::subview(B, 1, 1, 1, 1, 1, i, Kokkos::ALL(), Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(subDst,20.0); + }); + + Kokkos::deep_copy( h_B, B ); + + double sum_all = 0.0; + for(size_t i=0; i + void impl_test_local_deepcopy_rangepolicy_rank_3 (const int N) { + + // Allocate matrices on device. + ViewType A( "A", N, N, N, N, N, N, N, N ); + ViewType B( "B", N, N, N, N, N, N, N, N ); + + // Create host mirrors of device views. + typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A ); + typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B ); + + // Initialize A matrix. + auto subA = Kokkos::subview(A, 1, 1, 1, 1, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::deep_copy( subA, 10.0 ); + + //Deep Copy + Kokkos::parallel_for( Kokkos::RangePolicy(0,N), KOKKOS_LAMBDA ( const int& i ) { + auto subSrc = Kokkos::subview(A, 1, 1, 1, 1, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + auto subDst = Kokkos::subview(B, 1, 1, 1, 1, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(subDst,subSrc); + }); + + Kokkos::deep_copy( h_A, A ); + Kokkos::deep_copy( h_B, B ); + + bool test = true; + for(size_t i=0; i(0,N), KOKKOS_LAMBDA ( const int& i ) { + auto subDst = Kokkos::subview(B, 1, 1, 1, 1, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(subDst,20.0); + }); + + Kokkos::deep_copy( h_B, B ); + + double sum_all = 0.0; + for(size_t i=0; i + void impl_test_local_deepcopy_rangepolicy_rank_4 (const int N) { + + // Allocate matrices on device. + ViewType A( "A", N, N, N, N, N, N, N, N ); + ViewType B( "B", N, N, N, N, N, N, N, N ); + + // Create host mirrors of device views. + typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A ); + typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B ); + + // Initialize A matrix. + auto subA = Kokkos::subview(A, 1, 1, 1, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::deep_copy( subA, 10.0 ); + + //Deep Copy + Kokkos::parallel_for( Kokkos::RangePolicy(0,N), KOKKOS_LAMBDA ( const int& i ) { + auto subSrc = Kokkos::subview(A, 1, 1, 1, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + auto subDst = Kokkos::subview(B, 1, 1, 1, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(subDst,subSrc); + }); + + Kokkos::deep_copy( h_A, A ); + Kokkos::deep_copy( h_B, B ); + + bool test = true; + for(size_t i=0; i(0,N), KOKKOS_LAMBDA ( const int& i ) { + auto subDst = Kokkos::subview(B, 1, 1, 1, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(subDst,20.0); + }); + + Kokkos::deep_copy( h_B, B ); + + double sum_all = 0.0; + for(size_t i=0; i + void impl_test_local_deepcopy_rangepolicy_rank_5 (const int N) { + + // Allocate matrices on device. + ViewType A( "A", N, N, N, N, N, N, N, N ); + ViewType B( "B", N, N, N, N, N, N, N, N ); + + // Create host mirrors of device views. + typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A ); + typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B ); + + // Initialize A matrix. + auto subA = Kokkos::subview(A, 1, 1, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::deep_copy( subA, 10.0 ); + + //Deep Copy + Kokkos::parallel_for( Kokkos::RangePolicy(0,N), KOKKOS_LAMBDA ( const int& i ) { + auto subSrc = Kokkos::subview(A, 1, 1, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + auto subDst = Kokkos::subview(B, 1, 1, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(subDst,subSrc); + }); + + Kokkos::deep_copy( h_A, A ); + Kokkos::deep_copy( h_B, B ); + + bool test = true; + for(size_t i=0; i(0,N), KOKKOS_LAMBDA ( const int& i ) { + auto subDst = Kokkos::subview(B, 1, 1, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(subDst,20.0); + }); + + Kokkos::deep_copy( h_B, B ); + + double sum_all = 0.0; + for(size_t i=0; i + void impl_test_local_deepcopy_rangepolicy_rank_6 (const int N) { + + // Allocate matrices on device. + ViewType A( "A", N, N, N, N, N, N, N, N ); + ViewType B( "B", N, N, N, N, N, N, N, N ); + + // Create host mirrors of device views. + typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A ); + typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B ); + + // Initialize A matrix. + auto subA = Kokkos::subview(A, 1, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::deep_copy( subA, 10.0 ); + + //Deep Copy + Kokkos::parallel_for( Kokkos::RangePolicy(0,N), KOKKOS_LAMBDA ( const int& i ) { + auto subSrc = Kokkos::subview(A, 1, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + auto subDst = Kokkos::subview(B, 1, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(subDst,subSrc); + }); + + Kokkos::deep_copy( h_A, A ); + Kokkos::deep_copy( h_B, B ); + + bool test = true; + for(size_t i=0; i(0,N), KOKKOS_LAMBDA ( const int& i ) { + auto subDst = Kokkos::subview(B, 1, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(subDst,20.0); + }); + + Kokkos::deep_copy( h_B, B ); + + double sum_all = 0.0; + for(size_t i=0; i + void impl_test_local_deepcopy_rangepolicy_rank_7 (const int N) { + + // Allocate matrices on device. + ViewType A( "A", N, N, N, N, N, N, N, N ); + ViewType B( "B", N, N, N, N, N, N, N, N ); + + // Create host mirrors of device views. + typename ViewType::HostMirror h_A = Kokkos::create_mirror_view( A ); + typename ViewType::HostMirror h_B = Kokkos::create_mirror_view( B ); + + // Initialize A matrix. + Kokkos::deep_copy( A, 10.0 ); + + //Deep Copy + Kokkos::parallel_for( Kokkos::RangePolicy(0,N), KOKKOS_LAMBDA ( const int& i ) { + auto subSrc = Kokkos::subview(A, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + auto subDst = Kokkos::subview(B, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(subDst,subSrc); + }); + + Kokkos::deep_copy( h_A, A ); + Kokkos::deep_copy( h_B, B ); + + bool test = true; + for(size_t i=0; i(0,N), KOKKOS_LAMBDA ( const int& i ) { + auto subDst = Kokkos::subview(B, i, Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL(), Kokkos::ALL()); + Kokkos::Experimental::local_deep_copy(subDst,20.0); + }); + + Kokkos::deep_copy( h_B, B ); + + double sum_all = 0.0; + for(size_t i=0; i ViewType; + + { //Rank-1 + impl_test_local_deepcopy_teampolicy_rank_1(8); + } + { //Rank-2 + impl_test_local_deepcopy_teampolicy_rank_2(8); + } + { //Rank-3 + impl_test_local_deepcopy_teampolicy_rank_3(8); + } + { //Rank-4 + impl_test_local_deepcopy_teampolicy_rank_4(8); + } + { //Rank-5 + impl_test_local_deepcopy_teampolicy_rank_5(8); + } + { //Rank-6 + impl_test_local_deepcopy_teampolicy_rank_6(8); + } + { //Rank-7 + impl_test_local_deepcopy_teampolicy_rank_7(8); + } +} +//------------------------------------------------------------------------------------------------------------- +TEST_F( TEST_CATEGORY , local_deepcopy_rangepolicy_layoutleft ) +{ + typedef TEST_EXECSPACE ExecSpace; + typedef Kokkos::View ViewType; + + { //Rank-1 + impl_test_local_deepcopy_rangepolicy_rank_1(8); + } + { //Rank-2 + impl_test_local_deepcopy_rangepolicy_rank_2(8); + } + { //Rank-3 + impl_test_local_deepcopy_rangepolicy_rank_3(8); + } + { //Rank-4 + impl_test_local_deepcopy_rangepolicy_rank_4(8); + } + { //Rank-5 + impl_test_local_deepcopy_rangepolicy_rank_5(8); + } + { //Rank-6 + impl_test_local_deepcopy_rangepolicy_rank_6(8); + } + { //Rank-7 + impl_test_local_deepcopy_rangepolicy_rank_7(8); + } +} +//------------------------------------------------------------------------------------------------------------- +TEST_F( TEST_CATEGORY , local_deepcopy_teampolicy_layoutright ) +{ + typedef TEST_EXECSPACE ExecSpace; + typedef Kokkos::View ViewType; + + { //Rank-1 + impl_test_local_deepcopy_teampolicy_rank_1(8); + } + { //Rank-2 + impl_test_local_deepcopy_teampolicy_rank_2(8); + } + { //Rank-3 + impl_test_local_deepcopy_teampolicy_rank_3(8); + } + { //Rank-4 + impl_test_local_deepcopy_teampolicy_rank_4(8); + } + { //Rank-5 + impl_test_local_deepcopy_teampolicy_rank_5(8); + } + { //Rank-6 + impl_test_local_deepcopy_teampolicy_rank_6(8); + } + { //Rank-7 + impl_test_local_deepcopy_teampolicy_rank_7(8); + } +} +//------------------------------------------------------------------------------------------------------------- +TEST_F( TEST_CATEGORY , local_deepcopy_rangepolicy_layoutright ) +{ + typedef TEST_EXECSPACE ExecSpace; + typedef Kokkos::View ViewType; + + { //Rank-1 + impl_test_local_deepcopy_rangepolicy_rank_1(8); + } + { //Rank-2 + impl_test_local_deepcopy_rangepolicy_rank_2(8); + } + { //Rank-3 + impl_test_local_deepcopy_rangepolicy_rank_3(8); + } + { //Rank-4 + impl_test_local_deepcopy_rangepolicy_rank_4(8); + } + { //Rank-5 + impl_test_local_deepcopy_rangepolicy_rank_5(8); + } + { //Rank-6 + impl_test_local_deepcopy_rangepolicy_rank_6(8); + } + { //Rank-7 + impl_test_local_deepcopy_rangepolicy_rank_7(8); + } +} +#endif +#endif +} diff --git a/lib/kokkos/core/unit_test/TestMDRange.hpp b/lib/kokkos/core/unit_test/TestMDRange.hpp index a382a20700..cea89a4872 100644 --- a/lib/kokkos/core/unit_test/TestMDRange.hpp +++ b/lib/kokkos/core/unit_test/TestMDRange.hpp @@ -351,6 +351,7 @@ struct TestMDRange_2D { Kokkos::Sum< value_type > reducer_view( sum_view ); parallel_reduce( range, functor, reducer_view); + Kokkos::fence(); sum = sum_view(); ASSERT_EQ( sum, 2 * N0 * N1 ); @@ -931,6 +932,7 @@ struct TestMDRange_3D { Kokkos::Sum< value_type > reducer_view( sum_view ); parallel_reduce( range, functor, reducer_view); + Kokkos::fence(); sum = sum_view(); ASSERT_EQ( sum, 2 * N0 * N1 * N2 ); @@ -1502,6 +1504,7 @@ struct TestMDRange_4D { Kokkos::Sum< value_type > reducer_view( sum_view ); parallel_reduce( range, functor, reducer_view); + Kokkos::fence(); sum = sum_view(); ASSERT_EQ( sum, 2 * N0 * N1 * N2 * N3 ); @@ -2089,6 +2092,7 @@ struct TestMDRange_5D { Kokkos::Sum< value_type > reducer_view( sum_view ); parallel_reduce( range, functor, reducer_view); + Kokkos::fence(); sum = sum_view(); ASSERT_EQ( sum, 2 * N0 * N1 * N2 * N3 * N4 ); @@ -2607,6 +2611,7 @@ struct TestMDRange_6D { Kokkos::Sum< value_type > reducer_view( sum_view ); parallel_reduce( range, functor, reducer_view); + Kokkos::fence(); sum = sum_view(); ASSERT_EQ( sum, 2 * N0 * N1 * N2 * N3 * N4 * N5 ); diff --git a/lib/kokkos/core/unit_test/TestPolicyConstruction.hpp b/lib/kokkos/core/unit_test/TestPolicyConstruction.hpp index efbb32e387..be744a7712 100644 --- a/lib/kokkos/core/unit_test/TestPolicyConstruction.hpp +++ b/lib/kokkos/core/unit_test/TestPolicyConstruction.hpp @@ -476,6 +476,9 @@ private: void test_run_time_parameters_type() { int league_size = 131; int team_size = 4 < policy_t::execution_space::concurrency() ? 4 : policy_t::execution_space::concurrency(); +#ifdef KOKKOS_ENABLE_HPX + team_size = 1; +#endif int chunk_size = 4; int per_team_scratch = 1024; int per_thread_scratch = 16; diff --git a/lib/kokkos/core/unit_test/TestReduceCombinatorical.hpp b/lib/kokkos/core/unit_test/TestReduceCombinatorical.hpp index fe947fe14e..293cc0ca59 100644 --- a/lib/kokkos/core/unit_test/TestReduceCombinatorical.hpp +++ b/lib/kokkos/core/unit_test/TestReduceCombinatorical.hpp @@ -453,15 +453,18 @@ struct TestReduceCombinatoricalInstantiation { result_view() = 0; CallParallelReduce( args..., result_view ); + Kokkos::fence(); ASSERT_EQ( expected_result, result_view() ); value = 0; CallParallelReduce( args..., Kokkos::View< double, Kokkos::HostSpace, Kokkos::MemoryTraits >( &value ) ); + Kokkos::fence(); ASSERT_EQ( expected_result, value ); result_view() = 0; const Kokkos::View< double, Kokkos::HostSpace, Kokkos::MemoryTraits > result_view_const_um = result_view; CallParallelReduce( args..., result_view_const_um ); + Kokkos::fence(); ASSERT_EQ( expected_result, result_view_const_um() ); value = 0; @@ -526,18 +529,21 @@ struct TestReduceCombinatoricalInstantiation { h_r() = 0; Kokkos::deep_copy( result_view, h_r ); CallParallelReduce( args..., Test::ReduceCombinatorical::FunctorScalarFinal< ISTEAM >( result_view ) ); + Kokkos::fence(); Kokkos::deep_copy( h_r, result_view ); ASSERT_EQ( expected_result, h_r() ); h_r() = 0; Kokkos::deep_copy( result_view, h_r ); CallParallelReduce( args..., Test::ReduceCombinatorical::FunctorScalarJoinFinal< ISTEAM >( result_view ) ); + Kokkos::fence(); Kokkos::deep_copy( h_r, result_view ); ASSERT_EQ( expected_result, h_r() ); h_r() = 0; Kokkos::deep_copy( result_view, h_r ); CallParallelReduce( args..., Test::ReduceCombinatorical::FunctorScalarJoinFinalInit< ISTEAM >( result_view ) ); + Kokkos::fence(); Kokkos::deep_copy( h_r, result_view ); ASSERT_EQ( expected_result, h_r() ); } diff --git a/lib/kokkos/core/unit_test/TestReduceDeviceView.hpp b/lib/kokkos/core/unit_test/TestReduceDeviceView.hpp index 4f65166e37..d55c5449bc 100644 --- a/lib/kokkos/core/unit_test/TestReduceDeviceView.hpp +++ b/lib/kokkos/core/unit_test/TestReduceDeviceView.hpp @@ -30,7 +30,7 @@ void test_reduce_device_view(int64_t N, PolicyType policy, ReduceFunctor functor TestIsAsynchFunctor(atomic_test)); double time0 = timer.seconds(); timer.reset(); - ExecSpace::execution_space::fence(); + typename ExecSpace::execution_space().fence(); double time_fence0 = timer.seconds(); Kokkos::deep_copy(result,0); timer.reset(); @@ -42,7 +42,7 @@ void test_reduce_device_view(int64_t N, PolicyType policy, ReduceFunctor functor double time1 = timer.seconds(); // Check whether it was asyncronous timer.reset(); - ExecSpace::execution_space::fence(); + typename ExecSpace::execution_space().fence(); double time_fence1 = timer.seconds(); Kokkos::deep_copy(reducer_result,result); Kokkos::deep_copy(result,0); @@ -55,7 +55,7 @@ void test_reduce_device_view(int64_t N, PolicyType policy, ReduceFunctor functor double time2 = timer.seconds(); // Check whether it was asyncronous timer.reset(); - ExecSpace::execution_space::fence(); + typename ExecSpace::execution_space().fence(); double time_fence2 = timer.seconds(); Kokkos::deep_copy(view_result,result); Kokkos::deep_copy(result,0); @@ -69,7 +69,7 @@ void test_reduce_device_view(int64_t N, PolicyType policy, ReduceFunctor functor // Check whether it was asyncronous timer.reset(); - ExecSpace::execution_space::fence(); + typename ExecSpace::execution_space().fence(); double time_fence3 = timer.seconds(); ASSERT_EQ(N,scalar_result); diff --git a/lib/kokkos/core/unit_test/TestReducers.hpp b/lib/kokkos/core/unit_test/TestReducers.hpp index 7270ea3375..1d77574412 100644 --- a/lib/kokkos/core/unit_test/TestReducers.hpp +++ b/lib/kokkos/core/unit_test/TestReducers.hpp @@ -319,6 +319,7 @@ struct TestReducers { sum_view() = init; Kokkos::Sum< Scalar > reducer_view( sum_view ); Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view ); + Kokkos::fence(); Scalar sum_view_scalar = sum_view(); ASSERT_EQ( sum_view_scalar, reference_sum ); @@ -365,6 +366,7 @@ struct TestReducers { prod_view() = init; Kokkos::Prod< Scalar > reducer_view( prod_view ); Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view ); + Kokkos::fence(); Scalar prod_view_scalar = prod_view(); ASSERT_EQ( prod_view_scalar, reference_prod ); @@ -412,6 +414,7 @@ struct TestReducers { min_view() = init; Kokkos::Min< Scalar > reducer_view( min_view ); Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view ); + Kokkos::fence(); Scalar min_view_scalar = min_view(); ASSERT_EQ( min_view_scalar, reference_min ); @@ -459,6 +462,7 @@ struct TestReducers { max_view() = init; Kokkos::Max< Scalar > reducer_view( max_view ); Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view ); + Kokkos::fence(); Scalar max_view_scalar = max_view(); ASSERT_EQ( max_view_scalar, reference_max ); @@ -517,6 +521,7 @@ struct TestReducers { Kokkos::View< value_type, Kokkos::HostSpace > min_view( "View" ); Kokkos::MinLoc< Scalar, int > reducer_view( min_view ); Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view ); + Kokkos::fence(); value_type min_view_scalar = min_view(); ASSERT_EQ( min_view_scalar.val, reference_min ); @@ -577,6 +582,7 @@ struct TestReducers { Kokkos::View< value_type, Kokkos::HostSpace > max_view( "View" ); Kokkos::MaxLoc< Scalar, int > reducer_view( max_view ); Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view ); + Kokkos::fence(); value_type max_view_scalar = max_view(); ASSERT_EQ( max_view_scalar.val, reference_max ); @@ -687,6 +693,7 @@ struct TestReducers { Kokkos::View< value_type, Kokkos::HostSpace > minmax_view( "View" ); Kokkos::MinMaxLoc< Scalar, int > reducer_view( minmax_view ); Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view ); + Kokkos::fence(); value_type minmax_view_scalar = minmax_view(); ASSERT_EQ( minmax_view_scalar.min_val, reference_min ); @@ -740,6 +747,7 @@ struct TestReducers { band_view() = init; Kokkos::BAnd< Scalar > reducer_view( band_view ); Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view ); + Kokkos::fence(); Scalar band_view_scalar = band_view(); ASSERT_EQ( band_view_scalar, reference_band ); @@ -786,6 +794,7 @@ struct TestReducers { bor_view() = init; Kokkos::BOr< Scalar > reducer_view( bor_view ); Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view ); + Kokkos::fence(); Scalar bor_view_scalar = bor_view(); ASSERT_EQ( bor_view_scalar, reference_bor ); @@ -832,6 +841,7 @@ struct TestReducers { land_view() = init; Kokkos::LAnd< Scalar > reducer_view( land_view ); Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view ); + Kokkos::fence(); Scalar land_view_scalar = land_view(); ASSERT_EQ( land_view_scalar, reference_land ); @@ -878,6 +888,7 @@ struct TestReducers { lor_view() = init; Kokkos::LOr< Scalar > reducer_view( lor_view ); Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, N ), f, reducer_view ); + Kokkos::fence(); Scalar lor_view_scalar = lor_view(); ASSERT_EQ( lor_view_scalar, reference_lor ); diff --git a/lib/kokkos/core/unit_test/TestScan.hpp b/lib/kokkos/core/unit_test/TestScan.hpp index e021ed09f5..eaebb254a7 100644 --- a/lib/kokkos/core/unit_test/TestScan.hpp +++ b/lib/kokkos/core/unit_test/TestScan.hpp @@ -96,6 +96,7 @@ struct TestScan { long long int total = 0; Kokkos::parallel_scan( N, *this, total ); + run_check( size_t( ( N+1 )*N/2 ), size_t( total ) ); check_error(); } @@ -109,6 +110,8 @@ struct TestScan { errors = errors_a; Kokkos::parallel_scan( exec_policy( Start , N ) , *this ); + Kokkos::fence(); + check_error(); } @@ -138,7 +141,7 @@ TEST_F( TEST_CATEGORY, scan ) TestScan< TEST_EXECSPACE >( 0 ); TestScan< TEST_EXECSPACE >( 100000 ); TestScan< TEST_EXECSPACE >( 10000000 ); - TEST_EXECSPACE::fence(); + TEST_EXECSPACE().fence(); } @@ -153,7 +156,7 @@ TEST_F( TEST_CATEGORY, scan ) TestScanFunctor( 1000000 ); TestScanFunctor( 10000000 ); - TEST_EXECSPACE::fence(); + TEST_EXECSPACE().fence(); }*/ diff --git a/lib/kokkos/core/unit_test/TestSharedAlloc.hpp b/lib/kokkos/core/unit_test/TestSharedAlloc.hpp index 1a942b89c8..c475fe55dc 100644 --- a/lib/kokkos/core/unit_test/TestSharedAlloc.hpp +++ b/lib/kokkos/core/unit_test/TestSharedAlloc.hpp @@ -107,6 +107,8 @@ void test_shared_alloc() ASSERT_EQ( r[i], RecordMemS::get_record( r[i]->data() ) ); }); + Kokkos::fence(); + #ifdef KOKKOS_DEBUG // Sanity check for the whole set of allocation records to which this record belongs. RecordBase::is_sane( r[0] ); @@ -120,6 +122,8 @@ void test_shared_alloc() #endif } }); + + Kokkos::fence(); } { @@ -145,6 +149,8 @@ void test_shared_alloc() ASSERT_EQ( r[i], RecordMemS::get_record( r[i]->data() ) ); }); + Kokkos::fence(); + #ifdef KOKKOS_DEBUG RecordBase::is_sane( r[0] ); #endif @@ -157,6 +163,8 @@ void test_shared_alloc() } }); + Kokkos::fence(); + ASSERT_EQ( destroy_count, int( N ) ); } @@ -196,12 +204,14 @@ void test_shared_alloc() ASSERT_EQ( track.use_count(), 1 ); } - Kokkos::parallel_for( range, [=] ( size_t i ) { + Kokkos::parallel_for( range, [=] ( size_t ) { Tracker local_tracker; local_tracker.assign_allocated_record_to_uninitialized( rec ); ASSERT_GT( rec->use_count(), 1 ); }); + Kokkos::fence(); + ASSERT_EQ( rec->use_count(), 1 ); ASSERT_EQ( track.use_count(), 1 ); diff --git a/lib/kokkos/core/unit_test/TestTaskScheduler.hpp b/lib/kokkos/core/unit_test/TestTaskScheduler.hpp index ac32a01fb8..361e8da9e1 100644 --- a/lib/kokkos/core/unit_test/TestTaskScheduler.hpp +++ b/lib/kokkos/core/unit_test/TestTaskScheduler.hpp @@ -47,11 +47,15 @@ #include #if defined( KOKKOS_ENABLE_TASKDAG ) #include +#include #include #include #include +//============================================================================== +// {{{1 + namespace TestTaskScheduler { namespace { @@ -72,29 +76,30 @@ long eval_fib( long n ) } -template< typename Space > +template< typename Scheduler > struct TestFib { - typedef Kokkos::TaskScheduler< Space > sched_type; - typedef Kokkos::Future< long, Space > future_type; - typedef long value_type; + using sched_type = Scheduler; + using future_type = Kokkos::BasicFuture< long, Scheduler >; + using value_type = long; - sched_type sched; future_type fib_m1; future_type fib_m2; const value_type n; KOKKOS_INLINE_FUNCTION - TestFib( const sched_type & arg_sched, const value_type arg_n ) - : sched( arg_sched ), fib_m1(), fib_m2(), n( arg_n ) {} + TestFib( const value_type arg_n ) + : fib_m1(), fib_m2(), n( arg_n ) {} KOKKOS_INLINE_FUNCTION - void operator()( typename sched_type::member_type &, value_type & result ) + void operator()( typename sched_type::member_type & member, value_type & result ) { #if 0 printf( "\nTestFib(%ld) %d %d\n", n, int( !fib_m1.is_null() ), int( !fib_m2.is_null() ) ); #endif + auto& sched = member.scheduler(); + if ( n < 2 ) { result = n; } @@ -107,13 +112,13 @@ struct TestFib // path to completion. fib_m2 = Kokkos::task_spawn( Kokkos::TaskSingle( sched, Kokkos::TaskPriority::High ) - , TestFib( sched, n - 2 ) ); + , TestFib( n - 2 ) ); fib_m1 = Kokkos::task_spawn( Kokkos::TaskSingle( sched ) - , TestFib( sched, n - 1 ) ); + , TestFib( n - 1 ) ); - Kokkos::Future< Space > dep[] = { fib_m1, fib_m2 }; - Kokkos::Future< Space > fib_all = Kokkos::when_all( dep, 2 ); + Kokkos::BasicFuture dep[] = { fib_m1, fib_m2 }; + Kokkos::BasicFuture fib_all = sched.when_all( dep, 2 ); if ( !fib_m2.is_null() && !fib_m1.is_null() && !fib_all.is_null() ) { // High priority to retire this branch. @@ -123,9 +128,9 @@ struct TestFib #if 1 printf( "TestFib(%ld) insufficient memory alloc_capacity(%d) task_max(%d) task_accum(%ld)\n" , n - , sched.allocation_capacity() - , sched.allocated_task_count_max() - , sched.allocated_task_count_accum() + , 0 //sched.allocation_capacity() + , 0 //sched.allocated_task_count_max() + , 0l //sched.allocated_task_count_accum() ); #endif @@ -149,12 +154,18 @@ struct TestFib , std::min(size_t(MaxBlockSize),MemoryCapacity) , std::min(size_t(SuperBlockSize),MemoryCapacity) ); - future_type f = Kokkos::host_spawn( Kokkos::TaskSingle( root_sched ) - , TestFib( root_sched, i ) ); + { + future_type f = Kokkos::host_spawn( Kokkos::TaskSingle( root_sched ) + , TestFib( i ) ); + + Kokkos::wait( root_sched ); + + ASSERT_EQ( eval_fib( i ), f.get() ); + } + + ASSERT_EQ(root_sched.queue().allocation_count(), 0); - Kokkos::wait( root_sched ); - ASSERT_EQ( eval_fib( i ), f.get() ); #if 0 fprintf( stdout, "\nTestFib::run(%d) spawn_size(%d) when_all_size(%d) alloc_capacity(%d) task_max(%d) task_accum(%ld)\n" @@ -172,32 +183,36 @@ struct TestFib } // namespace TestTaskScheduler +// end TestFib }}}1 +//============================================================================== + //---------------------------------------------------------------------------- +//============================================================================== +// {{{1 + namespace TestTaskScheduler { -template< class Space > +template< class Scheduler > struct TestTaskDependence { - typedef Kokkos::TaskScheduler< Space > sched_type; - typedef Kokkos::Future< Space > future_type; - typedef Kokkos::View< long, Space > accum_type; + typedef Scheduler sched_type; + typedef Kokkos::BasicFuture< void, Scheduler > future_type; + typedef Kokkos::View< long, typename sched_type::execution_space > accum_type; typedef void value_type; - sched_type m_sched; accum_type m_accum; long m_count; KOKKOS_INLINE_FUNCTION TestTaskDependence( long n - , const sched_type & arg_sched , const accum_type & arg_accum ) - : m_sched( arg_sched ) - , m_accum( arg_accum ) + : m_accum( arg_accum ) , m_count( n ) {} KOKKOS_INLINE_FUNCTION - void operator()( typename sched_type::member_type & ) + void operator()( typename sched_type::member_type & member ) { + auto& sched = member.scheduler(); enum { CHUNK = 8 }; const int n = CHUNK < m_count ? CHUNK : m_count; @@ -206,14 +221,14 @@ struct TestTaskDependence { const int increment = ( m_count + n - 1 ) / n; future_type f = - m_sched.when_all( n , [this,increment]( int i ) { + sched.when_all( n , [this,&member,increment]( int i ) { const long inc = increment ; const long begin = i * inc ; const long count = begin + inc < m_count ? inc : m_count - begin ; return Kokkos::task_spawn - ( Kokkos::TaskSingle( m_sched ) - , TestTaskDependence( count, m_sched, m_accum ) ); + ( Kokkos::TaskSingle( member.scheduler() ) + , TestTaskDependence( count, m_accum ) ); }); m_count = 0; @@ -244,7 +259,7 @@ struct TestTaskDependence { typename accum_type::HostMirror host_accum = Kokkos::create_mirror_view( accum ); - Kokkos::host_spawn( Kokkos::TaskSingle( sched ), TestTaskDependence( n, sched, accum ) ); + Kokkos::host_spawn( Kokkos::TaskSingle( sched ), TestTaskDependence( n, accum ) ); Kokkos::wait( sched ); @@ -256,22 +271,25 @@ struct TestTaskDependence { } // namespace TestTaskScheduler +// end TestTaskDependence }}}1 +//============================================================================== + //---------------------------------------------------------------------------- namespace TestTaskScheduler { -template< class ExecSpace > +template< class Scheduler > struct TestTaskTeam { //enum { SPAN = 8 }; enum { SPAN = 33 }; //enum { SPAN = 1 }; typedef void value_type; - typedef Kokkos::TaskScheduler< ExecSpace > sched_type; - typedef Kokkos::Future< ExecSpace > future_type; + using sched_type = Scheduler; + using future_type = Kokkos::BasicFuture; + using ExecSpace = typename sched_type::execution_space; typedef Kokkos::View< long*, ExecSpace > view_type; - sched_type sched; future_type future; view_type parfor_result; @@ -281,14 +299,12 @@ struct TestTaskTeam { const long nvalue; KOKKOS_INLINE_FUNCTION - TestTaskTeam( const sched_type & arg_sched - , const view_type & arg_parfor_result + TestTaskTeam( const view_type & arg_parfor_result , const view_type & arg_parreduce_check , const view_type & arg_parscan_result , const view_type & arg_parscan_check , const long arg_nvalue ) - : sched( arg_sched ) - , future() + : future() , parfor_result( arg_parfor_result ) , parreduce_check( arg_parreduce_check ) , parscan_result( arg_parscan_result ) @@ -298,21 +314,22 @@ struct TestTaskTeam { KOKKOS_INLINE_FUNCTION void operator()( typename sched_type::member_type & member ) { + auto& sched = member.scheduler(); const long end = nvalue + 1; + // begin = max(end - SPAN, 0); const long begin = 0 < end - SPAN ? end - SPAN : 0; if ( 0 < begin && future.is_null() ) { if ( member.team_rank() == 0 ) { future = Kokkos::task_spawn( Kokkos::TaskTeam( sched ) - , TestTaskTeam( sched - , parfor_result + , TestTaskTeam( parfor_result , parreduce_check , parscan_result , parscan_check , begin - 1 ) ); - #ifndef __HCC_ACCELERATOR__ + #if !defined(__HCC_ACCELERATOR__) && !defined(__CUDA_ARCH__) assert( !future.is_null() ); #endif @@ -449,8 +466,7 @@ struct TestTaskTeam { host_parscan_check = Kokkos::create_mirror_view( root_parscan_check ); future_type f = Kokkos::host_spawn( Kokkos::TaskTeam( root_sched ) - , TestTaskTeam( root_sched - , root_parfor_result + , TestTaskTeam( root_parfor_result , root_parreduce_check , root_parscan_result , root_parscan_check @@ -492,27 +508,25 @@ struct TestTaskTeam { } }; -template< class ExecSpace > +template< class Scheduler > struct TestTaskTeamValue { enum { SPAN = 8 }; typedef long value_type; - typedef Kokkos::TaskScheduler< ExecSpace > sched_type; - typedef Kokkos::Future< value_type, ExecSpace > future_type; + using sched_type = Scheduler; + using future_type = Kokkos::BasicFuture< value_type, sched_type >; + using ExecSpace = typename sched_type::execution_space; typedef Kokkos::View< long*, ExecSpace > view_type; - sched_type sched; future_type future; view_type result; const long nvalue; KOKKOS_INLINE_FUNCTION - TestTaskTeamValue( const sched_type & arg_sched - , const view_type & arg_result + TestTaskTeamValue( const view_type & arg_result , const long arg_nvalue ) - : sched( arg_sched ) - , future() + : future() , result( arg_result ) , nvalue( arg_nvalue ) {} @@ -523,12 +537,16 @@ struct TestTaskTeamValue { const long end = nvalue + 1; const long begin = 0 < end - SPAN ? end - SPAN : 0; + auto& sched = member.scheduler(); + if ( 0 < begin && future.is_null() ) { if ( member.team_rank() == 0 ) { - future = sched.task_spawn( TestTaskTeamValue( sched, result, begin - 1 ) + future = sched.task_spawn( TestTaskTeamValue( result, begin - 1 ) , Kokkos::TaskTeam ); + #if !defined(__HCC_ACCELERATOR__) && !defined(__CUDA_ARCH__) assert( !future.is_null() ); + #endif sched.respawn( this , future ); } @@ -565,7 +583,7 @@ struct TestTaskTeamValue { typename view_type::HostMirror host_result = Kokkos::create_mirror_view( root_result ); - future_type fv = root_sched.host_spawn( TestTaskTeamValue( root_sched, root_result, n ) + future_type fv = root_sched.host_spawn( TestTaskTeamValue( root_result, n ) , Kokkos::TaskTeam ); Kokkos::wait( root_sched ); @@ -594,31 +612,30 @@ struct TestTaskTeamValue { namespace TestTaskScheduler { -template< class Space > +template< class Scheduler > struct TestTaskSpawnWithPool { - typedef Kokkos::TaskScheduler< Space > sched_type; - typedef Kokkos::Future< Space > future_type; + using sched_type = Scheduler; + using future_type = Kokkos::BasicFuture; typedef void value_type; + using Space = typename sched_type::execution_space; - sched_type m_sched ; int m_count ; Kokkos::MemoryPool m_pool ; KOKKOS_INLINE_FUNCTION - TestTaskSpawnWithPool( const sched_type & arg_sched - , const int & arg_count - , const Kokkos::MemoryPool & arg_pool - ) - : m_sched( arg_sched ) - , m_count( arg_count ) + TestTaskSpawnWithPool( + const int & arg_count, + const Kokkos::MemoryPool & arg_pool + ) + : m_count( arg_count ) , m_pool( arg_pool ) {} KOKKOS_INLINE_FUNCTION - void operator()( typename sched_type::member_type & ) + void operator()( typename sched_type::member_type & member ) { if ( m_count ) { - Kokkos::task_spawn( Kokkos::TaskSingle( m_sched ) , TestTaskSpawnWithPool( m_sched , m_count - 1, m_pool ) ); + Kokkos::task_spawn( Kokkos::TaskSingle( member.scheduler() ) , TestTaskSpawnWithPool( m_count - 1, m_pool ) ); } } @@ -639,7 +656,7 @@ struct TestTaskSpawnWithPool { using other_memory_space = typename Space::memory_space; Kokkos::MemoryPool pool(other_memory_space(), 10000, 100, 200, 1000); - auto f = Kokkos::host_spawn( Kokkos::TaskSingle( sched ), TestTaskSpawnWithPool( sched, 3, pool ) ); + auto f = Kokkos::host_spawn( Kokkos::TaskSingle( sched ), TestTaskSpawnWithPool( 3, pool ) ); Kokkos::wait( sched ); } @@ -647,36 +664,307 @@ struct TestTaskSpawnWithPool { } -namespace Test { +//---------------------------------------------------------------------------- -TEST_F( TEST_CATEGORY, task_fib ) -{ - const int N = 27 ; - for ( int i = 0; i < N; ++i ) { - TestTaskScheduler::TestFib< TEST_EXECSPACE >::run( i , ( i + 1 ) * ( i + 1 ) * 2000 ); +namespace TestTaskScheduler { + +template< class Scheduler > +struct TestTaskCtorsDevice { + using sched_type = Scheduler; + using future_type = Kokkos::BasicFuture; + using value_type = void; + using Space = typename sched_type::execution_space; + + int m_count; + + KOKKOS_INLINE_FUNCTION + TestTaskCtorsDevice(const int & arg_count) : m_count(arg_count) { } + + KOKKOS_INLINE_FUNCTION + void operator()(typename sched_type::member_type& member ) + { + // Note: Default construction on the device is not allowed + if(m_count == 4) { + Kokkos::task_spawn( + Kokkos::TaskSingle(member.scheduler()), + TestTaskCtorsDevice(m_count - 1) + ); + } + else if(m_count == 3) { + sched_type s = member.scheduler(); // move construct + s = member.scheduler(); // move assignment + Kokkos::task_spawn( + Kokkos::TaskSingle(s), + TestTaskCtorsDevice(m_count - 1) + ); + } + else if(m_count == 2) { + sched_type s3 = member.scheduler(); // move construct from member.scheduler(); + Kokkos::task_spawn( + Kokkos::TaskSingle(s3), + TestTaskCtorsDevice(m_count - 1) + ); + } + else if(m_count == 1) { + sched_type s = member.scheduler(); // move construct from member.scheduler(); + sched_type s2 = s; // copy construct from s + Kokkos::task_spawn( + Kokkos::TaskSingle(s2), + TestTaskCtorsDevice(m_count - 1) + ); + } } -} -TEST_F( TEST_CATEGORY, task_depend ) -{ - for ( int i = 0; i < 25; ++i ) { - TestTaskScheduler::TestTaskDependence< TEST_EXECSPACE >::run( i ); + static void run() + { + using memory_space = typename sched_type::memory_space; + + enum { MemoryCapacity = 16000 }; + enum { MinBlockSize = 64 }; + enum { MaxBlockSize = 1024 }; + enum { SuperBlockSize = 4096 }; + + sched_type sched( + memory_space(), MemoryCapacity, MinBlockSize, MaxBlockSize, SuperBlockSize + ); + + auto f = Kokkos::host_spawn( + Kokkos::TaskSingle(sched), + TestTaskCtorsDevice(4) + ); + + Kokkos::wait(sched); + + // TODO assertions and sanity checks + } -} - -TEST_F( TEST_CATEGORY, task_team ) -{ - TestTaskScheduler::TestTaskTeam< TEST_EXECSPACE >::run( 1000 ); - //TestTaskScheduler::TestTaskTeamValue< TEST_EXECSPACE >::run( 1000 ); // Put back after testing. -} - -TEST_F( TEST_CATEGORY, task_with_mempool ) -{ - TestTaskScheduler::TestTaskSpawnWithPool< TEST_EXECSPACE >::run(); -} +}; } +//---------------------------------------------------------------------------- + + +namespace TestTaskScheduler { + +template +struct TestMultipleDependence { + + using sched_type = Scheduler; + using future_bool = Kokkos::BasicFuture; + using future_int = Kokkos::BasicFuture; + using value_type = bool; + using execution_space = typename sched_type::execution_space; + + enum : int { NPerDepth = 6 }; + enum : int { NFanout = 3 }; + + // xlC doesn't like incomplete aggregate constructors, so we have do do this manually: + KOKKOS_INLINE_FUNCTION + TestMultipleDependence(int depth, int max_depth) + : m_depth(depth), + m_max_depth(max_depth), + m_dep() + { + // gcc 4.8 has an internal compile error when I give the initializer in the class, so I have do do it here + for(int i = 0; i < NPerDepth; ++i) { + m_result_futures[i] = future_bool(); + } + } + + // xlC doesn't like incomplete aggregate constructors, so we have do do this manually: + KOKKOS_INLINE_FUNCTION + TestMultipleDependence(int depth, int max_depth, future_int dep) + : m_depth(depth), + m_max_depth(max_depth), + m_dep(dep) + { + // gcc 4.8 has an internal compile error when I give the initializer in the class, so I have do do it here + for(int i = 0; i < NPerDepth; ++i) { + m_result_futures[i] = future_bool(); + } + } + + int m_depth; + int m_max_depth; + future_int m_dep; + future_bool m_result_futures[NPerDepth]; + + + struct TestCheckReady { + future_int m_dep; + using value_type = bool; + KOKKOS_INLINE_FUNCTION + void operator()(typename Scheduler::member_type&, bool& value) { + // if it was "transiently" ready, this could be false even if we made it a dependence of this task + value = m_dep.is_ready(); + return; + } + }; + + + struct TestComputeValue { + using value_type = int; + KOKKOS_INLINE_FUNCTION + void operator()(typename Scheduler::member_type&, int& result) { + double value = 0; + // keep this one busy for a while + for(int i = 0; i < 10000; ++i) { + value += i * i / 7.138 / value; + } + // Do something irrelevant + result = int(value) << 2; + return; + } + }; + + + KOKKOS_INLINE_FUNCTION + void operator()(typename sched_type::member_type & member, bool& value) + { + if(m_result_futures[0].is_null()) { + if (m_depth == 0) { + // Spawn one expensive task at the root + m_dep = Kokkos::task_spawn(Kokkos::TaskSingle(member.scheduler()), TestComputeValue{}); + } + + // Then check for it to be ready in a whole bunch of other tasks that race + int n_checkers = NPerDepth; + if(m_depth < m_max_depth) { + n_checkers -= NFanout; + for(int i = n_checkers; i < NPerDepth; ++i) { + m_result_futures[i] = Kokkos::task_spawn(Kokkos::TaskSingle(member.scheduler()), + TestMultipleDependence(m_depth + 1, m_max_depth, m_dep) + ); + } + } + + for(int i = 0; i < n_checkers; ++i) { + m_result_futures[i] = member.scheduler().spawn(Kokkos::TaskSingle(m_dep), TestCheckReady{m_dep}); + } + auto done = member.scheduler().when_all(m_result_futures, NPerDepth); + Kokkos::respawn(this, done); + + return; + } + else { + value = true; + for(int i = 0; i < NPerDepth; ++i) { + value = value && !m_result_futures[i].is_null(); + if(value) { + value = value && m_result_futures[i].get(); + } + } + return; + } + } + + static void run(int depth) + { + typedef typename sched_type::memory_space memory_space; + + enum { MemoryCapacity = 1 << 30 }; + enum { MinBlockSize = 64 }; + enum { MaxBlockSize = 1024 }; + enum { SuperBlockSize = 4096 }; + + sched_type sched( memory_space() + , MemoryCapacity + , MinBlockSize + , MaxBlockSize + , SuperBlockSize ); + + auto f = Kokkos::host_spawn( Kokkos::TaskSingle( sched ), TestMultipleDependence( 0, depth ) ); + + Kokkos::wait( sched ); + + ASSERT_TRUE( f.get() ); + + } +}; + +} + +//---------------------------------------------------------------------------- + +#define KOKKOS_PP_CAT_IMPL(x, y) x ## y +#define KOKKOS_TEST_WITH_SUFFIX(x, y) KOKKOS_PP_CAT_IMPL(x, y) + +#define TEST_SCHEDULER_SUFFIX _deprecated +#define TEST_SCHEDULER Kokkos::DeprecatedTaskScheduler +#include "TestTaskScheduler_single.hpp" +#undef TEST_SCHEDULER +#undef TEST_SCHEDULER_SUFFIX + +#define TEST_SCHEDULER_SUFFIX _deprecated_multiple +#define TEST_SCHEDULER Kokkos::DeprecatedTaskSchedulerMultiple +#include "TestTaskScheduler_single.hpp" +#undef TEST_SCHEDULER +#undef TEST_SCHEDULER_SUFFIX + + +#define TEST_SCHEDULER_SUFFIX _single +#define TEST_SCHEDULER Kokkos::TaskScheduler +#include "TestTaskScheduler_single.hpp" +#undef TEST_SCHEDULER +#undef TEST_SCHEDULER_SUFFIX + +#define TEST_SCHEDULER_SUFFIX _multiple +#define TEST_SCHEDULER Kokkos::TaskSchedulerMultiple +#include "TestTaskScheduler_single.hpp" +#undef TEST_SCHEDULER +#undef TEST_SCHEDULER_SUFFIX + + +#define TEST_SCHEDULER_SUFFIX _chase_lev +#define TEST_SCHEDULER Kokkos::ChaseLevTaskScheduler +#include "TestTaskScheduler_single.hpp" +#undef TEST_SCHEDULER +#undef TEST_SCHEDULER_SUFFIX + +#if 0 +#define TEST_SCHEDULER_SUFFIX _fixed_mempool +#define TEST_SCHEDULER \ + Kokkos::SimpleTaskScheduler< \ + TEST_EXECSPACE, \ + Kokkos::Impl::SingleTaskQueue< \ + TEST_EXECSPACE, \ + Kokkos::Impl::default_tasking_memory_space_for_execution_space_t, \ + Kokkos::Impl::TaskQueueTraitsLockBased, \ + Kokkos::Impl::FixedBlockSizeMemoryPool< \ + Kokkos::Device>, \ + 128, \ + 16 \ + > \ + > \ + > +#include "TestTaskScheduler_single.hpp" +#undef TEST_SCHEDULER +#undef TEST_SCHEDULER_SUFFIX + +#define TEST_SCHEDULER_SUFFIX _fixed_mempool_multiple +#define TEST_SCHEDULER \ + Kokkos::SimpleTaskScheduler< \ + TEST_EXECSPACE, \ + Kokkos::Impl::MultipleTaskQueue< \ + TEST_EXECSPACE, \ + Kokkos::Impl::default_tasking_memory_space_for_execution_space_t, \ + Kokkos::Impl::TaskQueueTraitsLockBased, \ + Kokkos::Impl::FixedBlockSizeMemoryPool< \ + Kokkos::Device>, \ + 128, \ + 16 \ + > \ + > \ + > +#include "TestTaskScheduler_single.hpp" +#undef TEST_SCHEDULER +#undef TEST_SCHEDULER_SUFFIX +#endif + +#undef KOKKOS_TEST_WITH_SUFFIX +#undef KOKKOS_PP_CAT_IMPL + #endif // #if defined( KOKKOS_ENABLE_TASKDAG ) #endif // #ifndef KOKKOS_UNITTEST_TASKSCHEDULER_HPP diff --git a/lib/kokkos/core/unit_test/TestTaskScheduler_single.hpp b/lib/kokkos/core/unit_test/TestTaskScheduler_single.hpp new file mode 100644 index 0000000000..6ac9a6d740 --- /dev/null +++ b/lib/kokkos/core/unit_test/TestTaskScheduler_single.hpp @@ -0,0 +1,92 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +namespace Test { + +TEST_F( TEST_CATEGORY, KOKKOS_TEST_WITH_SUFFIX(task_fib, TEST_SCHEDULER_SUFFIX) ) +{ + const int N = 27 ; + for ( int i = 0; i < N; ++i ) { + TestTaskScheduler::TestFib< TEST_SCHEDULER >::run( i , ( i + 1 ) * ( i + 1 ) * 64000 ); + } +} + +TEST_F( TEST_CATEGORY, KOKKOS_TEST_WITH_SUFFIX(task_depend, TEST_SCHEDULER_SUFFIX) ) +{ + for ( int i = 0; i < 25; ++i ) { + TestTaskScheduler::TestTaskDependence< TEST_SCHEDULER >::run( i ); + } +} + +TEST_F( TEST_CATEGORY, KOKKOS_TEST_WITH_SUFFIX(task_team, TEST_SCHEDULER_SUFFIX) ) +{ + TestTaskScheduler::TestTaskTeam< TEST_SCHEDULER >::run( 1000 ); + //TestTaskScheduler::TestTaskTeamValue< TEST_EXECSPACE >::run( 1000 ); // Put back after testing. +} + +TEST_F( TEST_CATEGORY, KOKKOS_TEST_WITH_SUFFIX(task_with_mempool, TEST_SCHEDULER_SUFFIX) ) +{ + TestTaskScheduler::TestTaskSpawnWithPool::run(); +} + +TEST_F( TEST_CATEGORY, KOKKOS_TEST_WITH_SUFFIX(task_multiple_depend, TEST_SCHEDULER_SUFFIX) ) +{ + for ( int i = 2; i < 6; ++i ) { + TestTaskScheduler::TestMultipleDependence::run( i ); + } +} + +TEST_F( TEST_CATEGORY, KOKKOS_TEST_WITH_SUFFIX(task_scheduler_ctors, TEST_SCHEDULER_SUFFIX) ) +{ + TEST_SCHEDULER sched; + TEST_SCHEDULER sched2 = sched; + sched = sched2; +} + +TEST_F( TEST_CATEGORY, KOKKOS_TEST_WITH_SUFFIX(task_scheduer_ctors_device, TEST_SCHEDULER_SUFFIX) ) +{ + TestTaskScheduler::TestTaskCtorsDevice::run(); +} + + +} // end namespace Test \ No newline at end of file diff --git a/lib/kokkos/core/unit_test/TestTeam.hpp b/lib/kokkos/core/unit_test/TestTeam.hpp index 487a4d581c..5f325eb905 100644 --- a/lib/kokkos/core/unit_test/TestTeam.hpp +++ b/lib/kokkos/core/unit_test/TestTeam.hpp @@ -72,6 +72,7 @@ struct TestTeamPolicy { const int tid = member.team_rank() + member.team_size() * member.league_rank(); m_flags( member.team_rank(), member.league_rank() ) = tid; + static_assert((std::is_same::value),"TeamMember::execution_space is not the same as TeamPolicy<>::execution_space"); } KOKKOS_INLINE_FUNCTION @@ -265,7 +266,7 @@ public: Kokkos::parallel_reduce( team_exec, functor_type( nwork ), tmp ); } - execution_space::fence(); + execution_space().fence(); for ( unsigned i = 0; i < Repeat; ++i ) { for ( unsigned j = 0; j < Count; ++j ) { @@ -391,7 +392,7 @@ public: Kokkos::deep_copy( functor.accum, total ); Kokkos::parallel_reduce( team_exec, functor, result_type( & error ) ); - DeviceType::fence(); + DeviceType().fence(); Kokkos::deep_copy( accum, functor.accum ); Kokkos::deep_copy( total, functor.total ); @@ -400,7 +401,7 @@ public: ASSERT_EQ( total, accum ); } - execution_space::fence(); + execution_space().fence(); } }; @@ -495,6 +496,7 @@ struct TestSharedTeam { typename Functor::value_type error_count = 0; Kokkos::parallel_reduce( team_exec, Functor(), result_type( & error_count ) ); + Kokkos::fence(); ASSERT_EQ( error_count, 0 ); } @@ -569,6 +571,8 @@ struct TestLambdaSharedTeam { } }, result_type( & error_count ) ); + Kokkos::fence(); + ASSERT_EQ( error_count, 0 ); } }; @@ -679,6 +683,7 @@ struct TestScratchTeam { Kokkos::parallel_reduce( team_exec.set_scratch_size( 1, Kokkos::PerTeam( team_scratch_size ), Kokkos::PerThread( thread_scratch_size ) ), Functor(), result_type( & error_count ) ); + Kokkos::fence(); ASSERT_EQ( error_count, 0 ); } }; @@ -822,7 +827,6 @@ struct ClassNoShmemSizeFunction { Kokkos::TeamPolicy< TagReduce, ExecSpace, ScheduleType > policy( 10, team_size, 16 ); Kokkos::parallel_reduce( policy.set_scratch_size( 0, Kokkos::PerTeam( per_team0 ), Kokkos::PerThread( per_thread0 ) ).set_scratch_size( 1, Kokkos::PerTeam( per_team1 ), Kokkos::PerThread( per_thread1 ) ), *this, error ); - Kokkos::fence(); ASSERT_EQ( error, 0 ); } @@ -877,7 +881,6 @@ struct ClassWithShmemSizeFunction { Kokkos::parallel_reduce( policy.set_scratch_size( 1, Kokkos::PerTeam( per_team1 ), Kokkos::PerThread( per_thread1 ) ), *this, error ); - Kokkos::fence(); ASSERT_EQ( error, 0 ); } @@ -929,7 +932,6 @@ void test_team_mulit_level_scratch_test_lambda() { count += test_team_mulit_level_scratch_loop_body< ExecSpace >( team ); }, error ); ASSERT_EQ( error, 0 ); - Kokkos::fence(); #endif #endif } diff --git a/lib/kokkos/core/unit_test/TestTeamVector.hpp b/lib/kokkos/core/unit_test/TestTeamVector.hpp index 498d156db3..45433012f9 100644 --- a/lib/kokkos/core/unit_test/TestTeamVector.hpp +++ b/lib/kokkos/core/unit_test/TestTeamVector.hpp @@ -290,17 +290,23 @@ struct functor_team_reduce { functor_team_reduce( Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag_ ) : flag( flag_ ) {} typedef typename ExecutionSpace::scratch_memory_space shmem_space; - typedef Kokkos::View< Scalar*, shmem_space, Kokkos::MemoryUnmanaged > shared_int; - unsigned team_shmem_size( int team_size ) const { return shared_int::shmem_size(team_size*13); } + typedef Kokkos::View< Scalar*, shmem_space, Kokkos::MemoryUnmanaged > shared_scalar_t; + unsigned team_shmem_size( int team_size ) const { return shared_scalar_t::shmem_size(team_size*13); } KOKKOS_INLINE_FUNCTION void operator()( typename policy_type::member_type team ) const { Scalar value = Scalar(); + shared_scalar_t shared_value(team.team_scratch(0),1); Kokkos::parallel_reduce( Kokkos::TeamThreadRange( team, 131 ), [&] ( int i, Scalar & val ) { val += i - team.league_rank() + team.league_size() + team.team_size(); }, value ); + + Kokkos::parallel_reduce( Kokkos::TeamThreadRange( team, 131 ), [&] ( int i, Scalar & val ) + { + val += i - team.league_rank() + team.league_size() + team.team_size(); + }, shared_value(0) ); team.team_barrier(); @@ -314,11 +320,20 @@ struct functor_team_reduce { if ( test != value ) { if ( team.league_rank() == 0 ) { - printf( "FAILED team_parallel_reduce %i %i %f %f %lu\n", + printf( "FAILED team_parallel_reduce %i %i %lf %lf %lu\n", team.league_rank(), team.team_rank(), static_cast( test ), static_cast( value ), sizeof( Scalar ) ); } + flag() = 1; + } + if ( test != shared_value(0) ) { + if ( team.league_rank() == 0 ) { + printf( "FAILED team_parallel_reduce with shared result %i %i %lf %lf %lu\n", + team.league_rank(), team.team_rank(), + static_cast( test ), static_cast( shared_value(0) ), sizeof( Scalar ) ); + } + flag() = 1; } }); @@ -335,12 +350,13 @@ struct functor_team_reduce_reducer { functor_team_reduce_reducer( Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag_ ) : flag( flag_ ) {} typedef typename ExecutionSpace::scratch_memory_space shmem_space; - typedef Kokkos::View< Scalar*, shmem_space, Kokkos::MemoryUnmanaged > shared_int; - unsigned team_shmem_size( int team_size ) const { return shared_int::shmem_size(team_size*13); } + typedef Kokkos::View< Scalar*, shmem_space, Kokkos::MemoryUnmanaged > shared_scalar_t; + unsigned team_shmem_size( int team_size ) const { return shared_scalar_t::shmem_size(team_size*13); } KOKKOS_INLINE_FUNCTION void operator()( typename policy_type::member_type team ) const { Scalar value = 0; + shared_scalar_t shared_value(team.team_scratch(0),1); Kokkos::parallel_reduce( Kokkos::TeamThreadRange( team, 131 ), [&] ( int i, Scalar & val ) { @@ -348,6 +364,13 @@ struct functor_team_reduce_reducer { }, Kokkos::Sum(value) ); + + Kokkos::parallel_reduce( Kokkos::TeamThreadRange( team, 131 ), [&] ( int i, Scalar & val ) + { + val += i - team.league_rank() + team.league_size() + team.team_size(); + }, + Kokkos::Sum(shared_value(0)) + ); team.team_barrier(); @@ -360,12 +383,19 @@ struct functor_team_reduce_reducer { } if ( test != value ) { - printf( "FAILED team_vector_parallel_reduce_reducer %i %i %f %f\n", + printf( "FAILED team_vector_parallel_reduce_reducer %i %i %lf %lf\n", team.league_rank(), team.team_rank(), static_cast( test ), static_cast( value ) ); flag() = 1; } + if ( test != shared_value(0) ) { + printf( "FAILED team_vector_parallel_reduce_reducer shared value %i %i %lf %lf\n", + team.league_rank(), team.team_rank(), + static_cast( test ), static_cast( shared_value(0) ) ); + + flag() = 1; + } }); } }; @@ -823,7 +853,6 @@ namespace Test { // ( modified from kokkos-tutorials/GTC2016/Exercises/ThreeLevelPar ) #if ( ! defined( KOKKOS_ENABLE_CUDA ) ) || (defined( KOKKOS_ENABLE_CUDA_LAMBDA ) && (8000 <= CUDA_VERSION)) - template< typename ScalarType, class DeviceType > class TestTripleNestedReduce { @@ -843,6 +872,14 @@ public: if( team_size > size_type(DeviceType::execution_space::concurrency())) team_size = size_type(DeviceType::execution_space::concurrency()); +#ifdef KOKKOS_ENABLE_HPX + team_size = 1; + if (!std::is_same::value) + { + team_size = 1; + } +#endif + //typedef Kokkos::LayoutLeft Layout; typedef Kokkos::LayoutRight Layout; @@ -962,6 +999,8 @@ TEST_F( TEST_CATEGORY, triple_nested_parallelism ) } #endif TestTripleNestedReduce< double, TEST_EXECSPACE >( 8192, 2048, 16, 16 ); + TestTripleNestedReduce< double, TEST_EXECSPACE >( 8192, 2048, 16, 33 ); + TestTripleNestedReduce< double, TEST_EXECSPACE >( 8192, 2048, 16, 19 ); #ifdef KOKKOS_ENABLE_ROCM // ROCm doesn't support team sizes not powers of two if (!std::is_same::value) #endif diff --git a/lib/kokkos/core/unit_test/TestTeamVectorRange.hpp b/lib/kokkos/core/unit_test/TestTeamVectorRange.hpp new file mode 100644 index 0000000000..86c8dab3ff --- /dev/null +++ b/lib/kokkos/core/unit_test/TestTeamVectorRange.hpp @@ -0,0 +1,464 @@ +/* +//@HEADER +// ************************************************************************ +// +// Kokkos v. 2.0 +// Copyright (2014) Sandia Corporation +// +// Under the terms of Contract DE-AC04-94AL85000 with Sandia Corporation, +// the U.S. Government retains certain rights in this software. +// +// Redistribution and use in source and binary forms, with or without +// modification, are permitted provided that the following conditions are +// met: +// +// 1. Redistributions of source code must retain the above copyright +// notice, this list of conditions and the following disclaimer. +// +// 2. Redistributions in binary form must reproduce the above copyright +// notice, this list of conditions and the following disclaimer in the +// documentation and/or other materials provided with the distribution. +// +// 3. Neither the name of the Corporation nor the names of the +// contributors may be used to endorse or promote products derived from +// this software without specific prior written permission. +// +// THIS SOFTWARE IS PROVIDED BY SANDIA CORPORATION "AS IS" AND ANY +// EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE +// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR +// PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL SANDIA CORPORATION OR THE +// CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, +// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, +// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR +// PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF +// LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING +// NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS +// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. +// +// Questions? Contact Christian R. Trott (crtrott@sandia.gov) +// +// ************************************************************************ +//@HEADER +*/ + +#include + +#include +#include +#include +#include +#include + +namespace TestTeamVectorRange { + +struct my_complex { + double re, im; + int dummy; + + KOKKOS_INLINE_FUNCTION + my_complex() { + re = 0.0; + im = 0.0; + dummy = 0; + } + + KOKKOS_INLINE_FUNCTION + my_complex( const my_complex & src ) { + re = src.re; + im = src.im; + dummy = src.dummy; + } + + KOKKOS_INLINE_FUNCTION + my_complex & operator=( const my_complex & src ) { + re = src.re; + im = src.im; + dummy = src.dummy; + return *this ; + } + + KOKKOS_INLINE_FUNCTION + my_complex & operator=( const volatile my_complex & src ) { + re = src.re; + im = src.im; + dummy = src.dummy; + return *this ; + } + + KOKKOS_INLINE_FUNCTION + volatile my_complex & operator=( const my_complex & src ) volatile { + re = src.re; + im = src.im; + dummy = src.dummy; + return *this ; + } + + KOKKOS_INLINE_FUNCTION + volatile my_complex & operator=( const volatile my_complex & src ) volatile { + re = src.re; + im = src.im; + dummy = src.dummy; + return *this ; + } + + KOKKOS_INLINE_FUNCTION + my_complex( const volatile my_complex & src ) { + re = src.re; + im = src.im; + dummy = src.dummy; + } + + KOKKOS_INLINE_FUNCTION + my_complex( const double & val ) { + re = val; + im = 0.0; + dummy = 0; + } + + KOKKOS_INLINE_FUNCTION + my_complex & operator+=( const my_complex & src ) { + re += src.re; + im += src.im; + dummy += src.dummy; + return *this; + } + + KOKKOS_INLINE_FUNCTION + void operator+=( const volatile my_complex & src ) volatile { + re += src.re; + im += src.im; + dummy += src.dummy; + } + + KOKKOS_INLINE_FUNCTION + my_complex operator +( const my_complex & src ) { + my_complex tmp = *this; + tmp.re += src.re; + tmp.im += src.im; + tmp.dummy += src.dummy; + return tmp; + } + + KOKKOS_INLINE_FUNCTION + my_complex operator+( const volatile my_complex & src ) volatile { + my_complex tmp = *this; + tmp.re += src.re; + tmp.im += src.im; + tmp.dummy += src.dummy; + return tmp; + } + + KOKKOS_INLINE_FUNCTION + my_complex & operator*=( const my_complex & src ) { + double re_tmp = re * src.re - im * src.im; + double im_tmp = re * src.im + im * src.re; + re = re_tmp; + im = im_tmp; + dummy *= src.dummy; + return *this; + } + + KOKKOS_INLINE_FUNCTION + void operator*=( const volatile my_complex & src ) volatile { + double re_tmp = re * src.re - im * src.im; + double im_tmp = re * src.im + im * src.re; + re = re_tmp; + im = im_tmp; + dummy *= src.dummy; + } + + KOKKOS_INLINE_FUNCTION + bool operator==( const my_complex & src ) { + return ( re == src.re ) && ( im == src.im ) && ( dummy == src.dummy ); + } + + KOKKOS_INLINE_FUNCTION + bool operator!=( const my_complex & src ) { + return ( re != src.re ) || ( im != src.im ) || ( dummy != src.dummy ); + } + + KOKKOS_INLINE_FUNCTION + bool operator!=( const double & val ) { + return ( re != val ) || ( im != 0 ) || ( dummy != 0 ); + } + + KOKKOS_INLINE_FUNCTION + my_complex & operator=( const int & val ) { + re = val; + im = 0.0; + dummy = 0; + return *this; + } + + KOKKOS_INLINE_FUNCTION + my_complex & operator=( const double & val ) { + re = val; + im = 0.0; + dummy = 0; + return *this; + } + + KOKKOS_INLINE_FUNCTION + operator double() { + return re; + } +}; +} + +namespace Kokkos { +template<> +struct reduction_identity { + typedef reduction_identity t_red_ident; + KOKKOS_FORCEINLINE_FUNCTION static TestTeamVectorRange::my_complex sum() + {return TestTeamVectorRange::my_complex(t_red_ident::sum());} + KOKKOS_FORCEINLINE_FUNCTION static TestTeamVectorRange::my_complex prod() + {return TestTeamVectorRange::my_complex(t_red_ident::prod());} +}; +} + +namespace TestTeamVectorRange { + +template< typename Scalar, class ExecutionSpace > +struct functor_teamvector_for { + typedef Kokkos::TeamPolicy< ExecutionSpace > policy_type; + typedef ExecutionSpace execution_space; + + Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag; + + functor_teamvector_for( Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag_ ) : flag( flag_ ) {} + + typedef typename ExecutionSpace::scratch_memory_space shmem_space; + typedef Kokkos::View< Scalar*, shmem_space, Kokkos::MemoryUnmanaged > shared_int; + unsigned team_shmem_size( int team_size ) const { return shared_int::shmem_size(131); } + + KOKKOS_INLINE_FUNCTION + void operator()( typename policy_type::member_type team ) const { + typedef typename shmem_space::size_type size_type; + const size_type shmemSize = 131; + shared_int values = shared_int( team.team_shmem(), shmemSize ); + + if ( values.data() == nullptr || values.extent(0) < shmemSize ) { + printf( "FAILED to allocate shared memory of size %u\n", + static_cast( shmemSize ) ); + } + else { + // Initialize shared memory. + Kokkos::parallel_for( Kokkos::TeamVectorRange( team, 131 ), [&] ( int i ) { + values( i ) = 0; + }); + // Wait for all memory to be written. + team.team_barrier(); + + // Accumulate value into per thread shared memory. + // This is non blocking. + Kokkos::parallel_for( Kokkos::TeamVectorRange( team, 131 ), [&] ( int i ) + { + values( i ) += i - team.league_rank() + team.league_size() + team.team_size(); + }); + + // Wait for all memory to be written. + team.team_barrier(); + + // One thread per team executes the comparison. + Kokkos::single( Kokkos::PerTeam( team ), [&] () + { + Scalar test = 0; + Scalar value = 0; + + for ( int i = 0; i < 131; ++i ) { + test += i - team.league_rank() + team.league_size() + team.team_size(); + } + + for ( int i = 0; i < 131; ++i ) { + value += values( i ); + } + + if ( test != value ) { + printf ( "FAILED teamvector_parallel_for %i %i %f %f\n", + team.league_rank(), team.team_rank(), + static_cast( test ), static_cast( value ) ); + flag() = 1; + } + }); + } + } +}; + +template< typename Scalar, class ExecutionSpace > +struct functor_teamvector_reduce { + typedef Kokkos::TeamPolicy< ExecutionSpace > policy_type; + typedef ExecutionSpace execution_space; + + Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag; + + functor_teamvector_reduce( Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag_ ) : flag( flag_ ) {} + + typedef typename ExecutionSpace::scratch_memory_space shmem_space; + typedef Kokkos::View< Scalar*, shmem_space, Kokkos::MemoryUnmanaged > shared_scalar_t; + unsigned team_shmem_size( int team_size ) const { return shared_scalar_t::shmem_size(team_size*13); } + + KOKKOS_INLINE_FUNCTION + void operator()( typename policy_type::member_type team ) const { + Scalar value = Scalar(); + shared_scalar_t shared_value(team.team_scratch(0),1); + + Kokkos::parallel_reduce( Kokkos::TeamVectorRange( team, 131 ), [&] ( int i, Scalar & val ) + { + val += i - team.league_rank() + team.league_size() + team.team_size(); + }, shared_value(0) ); + + team.team_barrier(); + Kokkos::parallel_reduce( Kokkos::TeamVectorRange( team, 131 ), [&] ( int i, Scalar & val ) + { + val += i - team.league_rank() + team.league_size() + team.team_size(); + }, value ); + +// Kokkos::parallel_reduce( Kokkos::TeamVectorRange( team, 131 ), [&] ( int i, Scalar & val ) +// { +// val += i - team.league_rank() + team.league_size() + team.team_size(); +// }, shared_value(0) ); + + team.team_barrier(); + + Kokkos::single( Kokkos::PerTeam( team ), [&] () + { + Scalar test = 0; + + for ( int i = 0; i < 131; ++i ) { + test += i - team.league_rank() + team.league_size() + team.team_size(); + } + + if ( test != value ) { + if ( team.league_rank() == 0 ) { + printf( "FAILED teamvector_parallel_reduce %i %i %lf %lf %lu\n", + team.league_rank(), team.team_rank(), + static_cast( test ), static_cast( value ), sizeof( Scalar ) ); + } + + flag() = 1; + } + if ( test != shared_value(0) ) { + if ( team.league_rank() == 0 ) { + printf( "FAILED teamvector_parallel_reduce with shared result %i %i %lf %lf %lu\n", + team.league_rank(), team.team_rank(), + static_cast( test ), static_cast( shared_value(0) ), sizeof( Scalar ) ); + } + + flag() = 1; + } + }); + } +}; + +template< typename Scalar, class ExecutionSpace > +struct functor_teamvector_reduce_reducer { + typedef Kokkos::TeamPolicy< ExecutionSpace > policy_type; + typedef ExecutionSpace execution_space; + + Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag; + + functor_teamvector_reduce_reducer( Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > flag_ ) : flag( flag_ ) {} + + typedef typename ExecutionSpace::scratch_memory_space shmem_space; + typedef Kokkos::View< Scalar*, shmem_space, Kokkos::MemoryUnmanaged > shared_scalar_t; + unsigned team_shmem_size( int team_size ) const { return shared_scalar_t::shmem_size(team_size*13); } + + KOKKOS_INLINE_FUNCTION + void operator()( typename policy_type::member_type team ) const { + Scalar value = 0; + shared_scalar_t shared_value(team.team_scratch(0),1); + + Kokkos::parallel_reduce( Kokkos::TeamVectorRange( team, 131 ), [&] ( int i, Scalar & val ) + { + val += i - team.league_rank() + team.league_size() + team.team_size(); + }, + Kokkos::Sum(value) + ); + + Kokkos::parallel_reduce( Kokkos::TeamVectorRange( team, 131 ), [&] ( int i, Scalar & val ) + { + val += i - team.league_rank() + team.league_size() + team.team_size(); + }, + Kokkos::Sum(shared_value(0)) + ); + + team.team_barrier(); + + Kokkos::single( Kokkos::PerTeam( team ), [&] () + { + Scalar test = 0; + + for ( int i = 0; i < 131; ++i ) { + test += i - team.league_rank() + team.league_size() + team.team_size(); + } + + if ( test != value ) { + printf( "FAILED teamvector_parallel_reduce_reducer %i %i %lf %lf\n", + team.league_rank(), team.team_rank(), + static_cast( test ), static_cast( value ) ); + + flag() = 1; + } + if ( test != shared_value(0) ) { + printf( "FAILED teamvector_parallel_reduce_reducer shared value %i %i %lf %lf\n", + team.league_rank(), team.team_rank(), + static_cast( test ), static_cast( shared_value(0) ) ); + + flag() = 1; + } + }); + } +}; + +template< typename Scalar, class ExecutionSpace > +bool test_scalar( int nteams, int team_size, int test ) { + Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace > d_flag( "flag" ); + typename Kokkos::View< int, Kokkos::LayoutLeft, ExecutionSpace >::HostMirror h_flag( "h_flag" ); + h_flag() = 0; + Kokkos::deep_copy( d_flag, h_flag ); + + if ( test == 0 ) { + Kokkos::parallel_for( "Test::TeamVectorFor", Kokkos::TeamPolicy< ExecutionSpace >( nteams, team_size, 8 ), + functor_teamvector_for< Scalar, ExecutionSpace >( d_flag ) ); + } + else if ( test == 1 ) { + Kokkos::parallel_for( "Test::TeamVectorReduce", Kokkos::TeamPolicy< ExecutionSpace >( nteams, team_size, 8 ), + functor_teamvector_reduce< Scalar, ExecutionSpace >( d_flag ) ); + } + else if ( test == 2 ) { + Kokkos::parallel_for( "Test::TeamVectorReduceReducer", Kokkos::TeamPolicy< ExecutionSpace >( nteams, team_size, 8 ), + functor_teamvector_reduce_reducer< Scalar, ExecutionSpace >( d_flag ) ); + } + + Kokkos::deep_copy( h_flag, d_flag ); + + return ( h_flag() == 0 ); +} + +template< class ExecutionSpace > +bool Test( int test ) { + bool passed = true; + + int team_size = 33; + if( team_size > int(ExecutionSpace::concurrency())) + team_size = int(ExecutionSpace::concurrency()); + passed = passed && test_scalar< int, ExecutionSpace >( 317, team_size, test ); + passed = passed && test_scalar< long long int, ExecutionSpace >( 317, team_size, test ); + passed = passed && test_scalar< float, ExecutionSpace >( 317, team_size, test ); + passed = passed && test_scalar< double, ExecutionSpace >( 317, team_size, test ); + passed = passed && test_scalar< my_complex, ExecutionSpace >( 317, team_size, test ); + + return passed; +} + +} // namespace TestTeamVectorRange + +namespace Test { + +TEST_F( TEST_CATEGORY, team_teamvector_range ) +{ + ASSERT_TRUE( ( TestTeamVectorRange::Test< TEST_EXECSPACE >( 0 ) ) ); + ASSERT_TRUE( ( TestTeamVectorRange::Test< TEST_EXECSPACE >( 1 ) ) ); + ASSERT_TRUE( ( TestTeamVectorRange::Test< TEST_EXECSPACE >( 2 ) ) ); +} +} diff --git a/lib/kokkos/core/unit_test/TestTile.hpp b/lib/kokkos/core/unit_test/TestTile.hpp index 704c7f9940..a58755dc9b 100644 --- a/lib/kokkos/core/unit_test/TestTile.hpp +++ b/lib/kokkos/core/unit_test/TestTile.hpp @@ -42,6 +42,9 @@ #ifndef TEST_TILE_HPP #define TEST_TILE_HPP +//======================================================================== +#ifdef KOKKOS_ENABLE_DEPRECATED_CODE + #include #include @@ -166,4 +169,8 @@ TEST_F( TEST_CATEGORY, tile_layout ) } } + +#endif // KOKKOS_ENABLE_DEPRECATED_CODE +//===================================================================== + #endif //TEST_TILE_HPP diff --git a/lib/kokkos/core/unit_test/TestViewAPI.hpp b/lib/kokkos/core/unit_test/TestViewAPI.hpp index 2ebd48cd61..e332bebff0 100644 --- a/lib/kokkos/core/unit_test/TestViewAPI.hpp +++ b/lib/kokkos/core/unit_test/TestViewAPI.hpp @@ -827,6 +827,48 @@ struct TestViewMirror ASSERT_EQ( a_org(5), a_h3(5) ); } + template< class MemoryTraits, class Space > + struct CopyUnInit { + typedef typename Kokkos::Impl::MirrorViewType::view_type mirror_view_type; + + mirror_view_type a_d; + + KOKKOS_INLINE_FUNCTION + CopyUnInit( mirror_view_type & a_d_ ) : a_d(a_d_) { + } + + KOKKOS_INLINE_FUNCTION + void operator() (const typename Space::size_type i) const { + a_d(i) = (double)(10-i); + } + + }; + + template< class MemoryTraits > + void static test_mirror_no_initialize() { + Kokkos::View< double*, Layout, Kokkos::HostSpace > a_org( "A", 10 ); + Kokkos::View< double*, Layout, Kokkos::HostSpace, MemoryTraits > a_h = a_org; + + for (int i = 0; i < 10; i++) + { + a_h(i) = (double)i; + } + auto a_d = Kokkos::create_mirror_view( DeviceType(), a_h, Kokkos::WithoutInitializing ); + + int equal_ptr_h_d = (a_h.data() == a_d.data()) ? 1 : 0; + constexpr int is_same_memspace = std::is_same< Kokkos::HostSpace, typename DeviceType::memory_space >::value ? 1 : 0; + + ASSERT_EQ( equal_ptr_h_d, is_same_memspace); + + Kokkos::parallel_for( Kokkos::RangePolicy< typename DeviceType::execution_space >( 0, int(10)), CopyUnInit< MemoryTraits, DeviceType >(a_d)); + + Kokkos::deep_copy( a_h, a_d ); + + for (int i = 0; i < 10; i++) + { + ASSERT_EQ(a_h(i), (double)(10-i)); + } + } void static testit() { test_mirror< Kokkos::MemoryTraits<0> >(); @@ -835,6 +877,8 @@ struct TestViewMirror test_mirror_view< Kokkos::MemoryTraits >(); test_mirror_copy< Kokkos::MemoryTraits<0> >(); test_mirror_copy< Kokkos::MemoryTraits >(); + test_mirror_no_initialize< Kokkos::MemoryTraits<0> >(); + test_mirror_no_initialize< Kokkos::MemoryTraits >(); } }; @@ -865,7 +909,7 @@ public: } static void run_test_view_operator_a() { - {TestViewOperator< T, device > f; Kokkos::parallel_for(int(N0),f);} + {TestViewOperator< T, device > f; Kokkos::parallel_for(int(N0),f); Kokkos::fence();} #ifndef KOKKOS_ENABLE_OPENMPTARGET TestViewOperator_LeftAndRight< int[2][3][4][2][3][4], device >f6; f6.testit(); TestViewOperator_LeftAndRight< int[2][3][4][2][3], device >f5; f5.testit(); diff --git a/lib/kokkos/core/unit_test/TestViewAPI_e.hpp b/lib/kokkos/core/unit_test/TestViewAPI_e.hpp index efb34a64cc..76815dc112 100644 --- a/lib/kokkos/core/unit_test/TestViewAPI_e.hpp +++ b/lib/kokkos/core/unit_test/TestViewAPI_e.hpp @@ -194,6 +194,7 @@ inline void test_anonymous_space() { d_anon_dyn_view(j) += 42; } }); + Kokkos::fence(); #endif } @@ -201,4 +202,45 @@ TEST_F( TEST_CATEGORY, anonymous_space ) { test_anonymous_space(); } + +template +struct TestViewOverloadResolution { + // Overload based on value_type and rank + static int foo(Kokkos::View a) { + return 1; + } + static int foo(Kokkos::View a) { + return 2; + } + static int foo(Kokkos::View a) { + return 3; + } + + // Overload based on compile time dimensions + static int bar(Kokkos::View a) { + return 4; + } + static int bar(Kokkos::View a) { + return 5; + } + + static void test_function_overload() { + Kokkos::View a("A",10,3); + int data_type_1 = foo(a); + int data_type_3 = foo(Kokkos::View(a)); + Kokkos::View b("B",10,3,4); + int data_type_2 = foo(b); + Kokkos::View c(a); + int static_extent = bar(c); + ASSERT_EQ(1,data_type_1); + ASSERT_EQ(3,data_type_2); + ASSERT_EQ(1,data_type_3); + ASSERT_EQ(4,static_extent); + } +}; + +TEST_F( TEST_CATEGORY, view_overload_resolution ) +{ + TestViewOverloadResolution::test_function_overload(); +} } diff --git a/lib/kokkos/core/unit_test/TestViewMapping_a.hpp b/lib/kokkos/core/unit_test/TestViewMapping_a.hpp index 03d5e501b9..69247902cd 100644 --- a/lib/kokkos/core/unit_test/TestViewMapping_a.hpp +++ b/lib/kokkos/core/unit_test/TestViewMapping_a.hpp @@ -1012,12 +1012,14 @@ void test_view_mapping() ASSERT_EQ( a.use_count(), 1 ); ASSERT_EQ( b.use_count(), 0 ); -#if !defined( KOKKOS_ENABLE_CUDA_LAMBDA ) && !defined( KOKKOS_ENABLE_ROCM ) +// TODO: a.use_count() and x.use_count() are 0 with the asynchronous HPX backend. Why? +#if !defined( KOKKOS_ENABLE_CUDA_LAMBDA ) && !defined( KOKKOS_ENABLE_ROCM ) && \ + !(defined( KOKKOS_ENABLE_HPX ) && defined( KOKKOS_ENABLE_HPX_ASYNC_DISPATCH )) // Cannot launch host lambda when CUDA lambda is enabled. typedef typename Kokkos::Impl::HostMirror< Space >::Space::execution_space host_exec_space; - Kokkos::parallel_for( Kokkos::RangePolicy< host_exec_space >( 0, 10 ), KOKKOS_LAMBDA ( int i ) { + Kokkos::parallel_for( Kokkos::RangePolicy< host_exec_space >( 0, 10 ), KOKKOS_LAMBDA ( int ) { // 'a' is captured by copy, and the capture mechanism converts 'a' to an // unmanaged copy. When the parallel dispatch accepts a move for the // lambda, this count should become 1. diff --git a/lib/kokkos/core/unit_test/TestViewMapping_b.hpp b/lib/kokkos/core/unit_test/TestViewMapping_b.hpp index 7c7807f60d..36fc0461a4 100644 --- a/lib/kokkos/core/unit_test/TestViewMapping_b.hpp +++ b/lib/kokkos/core/unit_test/TestViewMapping_b.hpp @@ -173,12 +173,12 @@ void test_view_mapping_class_value() { typedef typename Space::execution_space ExecSpace; - ExecSpace::fence(); + ExecSpace().fence(); { Kokkos::View< MappingClassValueType, ExecSpace > a( "a" ); - ExecSpace::fence(); + ExecSpace().fence(); } - ExecSpace::fence(); + ExecSpace().fence(); } TEST_F( TEST_CATEGORY , view_mapping_class_value ) diff --git a/lib/kokkos/core/unit_test/TestViewMapping_subview.hpp b/lib/kokkos/core/unit_test/TestViewMapping_subview.hpp index 0c2d22e013..62bd582871 100644 --- a/lib/kokkos/core/unit_test/TestViewMapping_subview.hpp +++ b/lib/kokkos/core/unit_test/TestViewMapping_subview.hpp @@ -201,6 +201,7 @@ struct TestViewMappingSubview long error_count = -1; Kokkos::parallel_reduce( Kokkos::RangePolicy< ExecSpace >( 0, 1 ), *this, error_count ); + ASSERT_EQ( error_count, 0 ); } }; diff --git a/lib/kokkos/core/unit_test/TestViewSubview.hpp b/lib/kokkos/core/unit_test/TestViewSubview.hpp index 207fbb148d..bffc77181f 100644 --- a/lib/kokkos/core/unit_test/TestViewSubview.hpp +++ b/lib/kokkos/core/unit_test/TestViewSubview.hpp @@ -48,6 +48,86 @@ #include #include #include +#include + +// TODO @refactoring move this to somewhere common + +//------------------------------------------------------------------------------ + +template +struct _kokkos____________________static_test_failure_____; + +template +struct static_predicate_message {}; + +//------------------------------------------------------------------------------ + +template class, class...> +struct static_assert_predicate_true_impl; + +template