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add tests for some core-shell package pair styles

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This commit is contained in:
Axel Kohlmeyer
2020-07-04 23:43:15 -04:00
parent 8f6e454522
commit 84ded03e24
7 changed files with 655 additions and 0 deletions
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90
unittest/force-styles/tests/mol-pair-coul_long_cs.yaml Normal file
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@ -0,0 +1,90 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 23:30:50 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair coul/long/cs
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 0
kspace_style ewald 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: coul/long/cs 8.0
pair_coeff: ! |
* *
extract: ! |
cut_coul 0
natoms: 29
init_vdwl: 0
init_coul: 225.8219568135
init_stress: ! |-
-2.2776030302342409e+01 -4.2843470334025362e+01 -3.8745929564195862e+01 4.4975575763288642e+00 -6.5239832891079610e+00 9.6798541916917582e+00
init_forces: ! |2
21 1.9010139700156730e+00 4.3700917983085974e+00 -8.9045247624018149e+00
22 1.8130437129884927e+00 -5.6895493784341200e-01 5.9170272848607368e+00
23 -4.1219105666344991e+00 -3.3952316262870408e+00 3.4829687230600084e+00
19 1.9898965577837169e+00 -7.2114439439088152e-01 5.5206074906535889e+00
18 3.7308630209004146e-01 4.7998476960848304e+00 -7.8831423825015614e+00
20 -2.9125979830733142e+00 -3.9866763610805807e+00 4.1251026214994555e+00
28 4.3292998774941402e+00 -4.2323275460559282e+00 3.5451123273065317e+00
4 -8.1190679765898111e-02 1.7944365146311845e-02 -2.4141703045128801e-01
10 -2.4288121580392044e-01 3.5327661859724091e-01 -2.3534697712154332e-01
11 -9.0103407177347317e-01 1.0275250960669116e+00 -5.6390298728093691e-01
12 2.8608410677156240e+00 -4.8238710795524847e-01 1.4290733045294830e+00
14 -1.0545122874142385e+00 3.5661685020760897e-01 -9.6049752741461325e-02
3 1.3693826999444256e-02 -8.3863442243295158e-02 1.5048441151712076e-02
6 1.4992666598950439e+00 -3.8833725403276640e+00 -2.5663615093805787e+00
7 -8.3229912302396070e-02 8.9143452512045418e-01 3.8205200981727954e+00
15 3.5432332302950614e-01 -2.0015570576537003e-01 -1.0109485477375155e+00
8 -1.5686386466714819e+00 4.5352737276007025e+00 2.3684530785901039e+00
9 1.6257223504955920e+00 -5.8113209079741779e+00 1.4164903376912898e+00
16 -7.3545627315699336e-01 -5.1158057431518333e-01 1.9199740776493879e+00
17 -2.4213449582517477e+00 6.1695947430657210e+00 -6.6398840698896198e+00
5 -5.4055707058054292e-01 6.6377048236663938e-01 -6.9686114176061228e-02
13 -7.3696227650188795e-02 -7.8953982149851509e-03 -1.7781264700662164e-01
2 -2.4233960930285819e-01 -2.8893811474711772e+00 -1.3219344630919592e+00
1 2.7149230614197992e+00 -3.8743371205811661e-01 3.1144613895852513e-01
27 -2.0210510791160727e+00 1.0033059153137000e+01 -3.6787222390785823e+00
29 -1.9216731797611686e+00 -5.8095974998011188e+00 1.1529822641872207e-01
24 -1.5674562368873191e+00 9.1625509493341504e+00 -5.0183358550473818e+00
25 3.0520951358585839e+00 -2.9340282851391573e+00 3.4109550071867183e+00
26 -2.0376358476395433e+00 -6.4756348181128294e+00 1.0099921801778666e+00
run_vdwl: 0
run_coul: 224.909791595302
run_stress: ! |-
-2.4177602814292069e+01 -4.3228752825592032e+01 -3.8432597525320709e+01 3.8957271613479412e+00 -7.5417472236596073e+00 8.9949599403585125e+00
run_forces: ! |2
21 2.0416794886091147e+00 4.2100965090459708e+00 -9.0267438408601972e+00
22 2.1218478911513245e+00 -3.5563073610421903e-01 6.0768302748052614e+00
23 -4.5631340939868421e+00 -3.4638965036055742e+00 3.4347765105210448e+00
19 2.4118529748326991e+00 -3.6910752315943762e-01 5.7130543603350770e+00
18 -1.0336891622024783e-01 4.3012434383628984e+00 -7.6231266860662128e+00
20 -2.8494011970062618e+00 -3.8456626213963014e+00 3.6585393754647328e+00
28 4.6284423963048207e+00 -4.3315057221698003e+00 3.6242081942246904e+00
4 -7.1953310564946832e-02 1.5675914712206078e-02 -2.4547713670936208e-01
10 -2.4457485596029208e-01 3.4620222522117688e-01 -2.4227354094872239e-01
11 -8.9962085609084486e-01 1.0300989098518474e+00 -5.4674509659548587e-01
12 2.8517309657923398e+00 -4.6397498005356264e-01 1.4379840578432590e+00
14 -1.0565638126860279e+00 3.6536084059055074e-01 -8.7293264927138903e-02
3 1.2440883438640870e-02 -8.6206239949923519e-02 1.3270160992097497e-02
6 1.4614323529841164e+00 -3.8541246848405040e+00 -2.4608061329561579e+00
7 -4.3960561894726351e-02 8.7400024647297159e-01 3.7021884749324676e+00
15 3.6852796428469686e-01 -2.2242575972581050e-01 -1.0312037660015649e+00
8 -1.4843979005923720e+00 4.4911176200388567e+00 2.3473494125841738e+00
9 1.6148096644287326e+00 -5.8867831951190617e+00 1.5179754686017131e+00
16 -7.3889369977643693e-01 -5.2111425813025991e-01 1.9426871642187142e+00
17 -2.4555731608117699e+00 6.3034509950719739e+00 -6.7474052127708477e+00
5 -5.2622847952600738e-01 6.6333495264194897e-01 -7.3638944753004559e-02
13 -8.2902159761750971e-02 -1.8154693098295965e-02 -1.7588960755143909e-01
2 -3.1547033848566997e-01 -2.9225831340716777e+00 -1.3102611125750512e+00
1 2.7109612254885977e+00 -3.6201808835192451e-01 3.0782343996496409e-01
27 -2.2318760687242349e+00 1.0309647811450557e+01 -3.6137215368153903e+00
29 -2.0246277637314947e+00 -5.9843044278271638e+00 -3.2160124293355415e-02
24 -1.8208924300115101e+00 9.5312229206385819e+00 -5.2831993407682569e+00
25 3.5479490574878976e+00 -2.8963008802866534e+00 3.8430963580027671e+00
26 -2.2582352589715415e+00 -6.8576589362093694e+00 8.8016209210122176e-01
...

90
unittest/force-styles/tests/mol-pair-coul_table_cs.yaml Normal file
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@ -0,0 +1,90 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 23:30:50 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair coul/long/cs
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 16
kspace_style ewald 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: coul/long/cs 8.0
pair_coeff: ! |
* *
extract: ! |
cut_coul 0
natoms: 29
init_vdwl: 0
init_coul: 225.821984927182
init_stress: ! |-
-2.2776002872387920e+01 -4.2843445060892144e+01 -3.8745910045204191e+01 4.4975604666991176e+00 -6.5239626917158073e+00 9.6798538936277261e+00
init_forces: ! |2
21 1.9010139374546140e+00 4.3700918575705749e+00 -8.9045246772155924e+00
22 1.8130389893932197e+00 -5.6895717719468109e-01 5.9170251138163241e+00
23 -4.1219057163709110e+00 -3.3952294892870643e+00 3.4829706538869281e+00
19 1.9898928048136799e+00 -7.2114741041146613e-01 5.5206067212306644e+00
18 3.7308648513934378e-01 4.7998475240184755e+00 -7.8831424743877498e+00
20 -2.9125943930242175e+00 -3.9866733639959562e+00 4.1251039402757286e+00
28 4.3292951667819661e+00 -4.2323289861951165e+00 3.5451101405172691e+00
4 -8.1190542927721293e-02 1.7944481364375271e-02 -2.4141697164347317e-01
10 -2.4288117742573254e-01 3.5327649733681488e-01 -2.3534738668125518e-01
11 -9.0103425397533343e-01 1.0275253991309032e+00 -5.6390304122279067e-01
12 2.8608399096895663e+00 -4.8238764233218034e-01 1.4290735701217634e+00
14 -1.0545128498854950e+00 3.5661725051377308e-01 -9.6049790201168772e-02
3 1.3693912783441474e-02 -8.3863356330130367e-02 1.5048470378482809e-02
6 1.4992651614805905e+00 -3.8833698799560543e+00 -2.5663649572287612e+00
7 -8.3231516072711939e-02 8.9143397615556630e-01 3.8205169008028514e+00
15 3.5432260495583207e-01 -2.0015553606085518e-01 -1.0109480237644504e+00
8 -1.5686366631393296e+00 4.5352715642557344e+00 2.3684550349437608e+00
9 1.6257233455813296e+00 -5.8113188133700371e+00 1.4164914543751972e+00
16 -7.3545473637919756e-01 -5.1158256913565281e-01 1.9199744063496966e+00
17 -2.4213440002817790e+00 6.1695917970415932e+00 -6.6398811746989592e+00
5 -5.4055674354796213e-01 6.6377107695211957e-01 -6.9685902773611863e-02
13 -7.3695793131976245e-02 -7.8950422015042782e-03 -1.7781288928031846e-01
2 -2.4233908598163445e-01 -2.8893784044690562e+00 -1.3219339644533672e+00
1 2.7149211806923170e+00 -3.8743497802108734e-01 3.1144505549549539e-01
27 -2.0210509729162647e+00 1.0033059252683850e+01 -3.6787223209610680e+00
29 -1.9216684483031334e+00 -5.8095961666872364e+00 1.1530046700271843e-01
24 -1.5674559620210051e+00 9.1625512049747879e+00 -5.0183357005659195e+00
25 3.0520911184285584e+00 -2.9340306406410352e+00 3.4109528052289395e+00
26 -2.0376317618100521e+00 -6.4756324257094553e+00 1.0099945406526687e+00
run_vdwl: 0
run_coul: 224.909818302574
run_stress: ! |-
-2.4177576349316283e+01 -4.3228733392580892e+01 -3.8432577520012693e+01 3.8957326728955022e+00 -7.5417278054088150e+00 8.9949617227097534e+00
run_forces: ! |2
21 2.0416793090179399e+00 4.2100966874769554e+00 -9.0267434292525550e+00
22 2.1218434187009301e+00 -3.5563282842323618e-01 6.0768281458682374e+00
23 -4.5631294039057657e+00 -3.4638944653195418e+00 3.4347782049418702e+00
19 2.4118491926398073e+00 -3.6911096680866534e-01 5.7130541575361287e+00
18 -1.0336885854768851e-01 4.3012430638788466e+00 -7.6231268769287972e+00
20 -2.8493976508251588e+00 -3.8456595561733597e+00 3.6585403952094682e+00
28 4.6284376021796199e+00 -4.3315071182841525e+00 3.6242058547831020e+00
4 -7.1953067060459466e-02 1.5676084697299756e-02 -2.4547711901588759e-01
10 -2.4457479177725883e-01 3.4620207224278932e-01 -2.4227397403162149e-01
11 -8.9962116524957869e-01 1.0300992114479344e+00 -5.4674523429941102e-01
12 2.8517298816064591e+00 -4.6397562834027656e-01 1.4379843084410198e+00
14 -1.0565641874187421e+00 3.6536099838575520e-01 -8.7293368371138963e-02
3 1.2440966921168584e-02 -8.6206142726935317e-02 1.3270223332551373e-02
6 1.4614307359711127e+00 -3.8541223679724341e+00 -2.4608094196624259e+00
7 -4.3961773792208635e-02 8.7400059623591153e-01 3.7021849901178454e+00
15 3.6852708780886761e-01 -2.2242547713173680e-01 -1.0312034612887613e+00
8 -1.4843952836754974e+00 4.4911150894752812e+00 2.3473519271845915e+00
9 1.6148105833588493e+00 -5.8867818887848289e+00 1.5179768394453568e+00
16 -7.3889282749816854e-01 -5.2111541016751062e-01 1.9426872371346828e+00
17 -2.4555720459936921e+00 6.3034489524052004e+00 -6.7474030019115334e+00
5 -5.2622814503398063e-01 6.6333558751718114e-01 -7.3638766479759171e-02
13 -8.2901706156215435e-02 -1.8154307675481363e-02 -1.7588987813068491e-01
2 -3.1546989524848768e-01 -2.9225806870421827e+00 -1.3102607131313959e+00
1 2.7109595180212671e+00 -3.6201973358568518e-01 3.0782236692390208e-01
27 -2.2318758651787958e+00 1.0309647872525765e+01 -3.6137216473528730e+00
29 -2.0246234286839222e+00 -5.9843032307841364e+00 -3.2157586641189964e-02
24 -1.8208920817976899e+00 9.5312230970686578e+00 -5.2831989388209184e+00
25 3.5479448823917772e+00 -2.8963032231985988e+00 3.8430941119115216e+00
26 -2.2582310007744866e+00 -6.8576562809388175e+00 8.8016465248866882e-01
...

85
unittest/force-styles/tests/mol-pair-coul_wolf_cs.yaml Normal file
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@ -0,0 +1,85 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 23:30:50 202
epsilon: 5e-13
prerequisites: ! |
atom full
pair coul/wolf/cs
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
input_file: in.fourmol
pair_style: coul/wolf/cs 0.25 8.0
pair_coeff: ! |
* *
extract: ! ""
natoms: 29
init_vdwl: 0
init_coul: -115.714526063965
init_stress: ! |-
-2.3416595596547022e+01 -4.4252787696446617e+01 -4.0981314239288494e+01 5.0914497780301016e+00 -6.2469109919454260e+00 1.0436684921508713e+01
init_forces: ! |2
21 1.9112435015929843e+00 4.8417348779279648e+00 -9.3759522910471844e+00
22 1.7853319018737948e+00 -7.3560052485583416e-01 6.1914724533310954e+00
23 -4.1653937176448439e+00 -3.6136153156098403e+00 3.7414627253352979e+00
19 1.9223425539351890e+00 -1.0874851543897885e+00 5.9213880762768039e+00
18 5.6629318148661112e-01 5.5114612040011668e+00 -8.5038363934309587e+00
20 -2.9948854058759431e+00 -4.2795408610374466e+00 4.4740102272852482e+00
28 4.4993726667977505e+00 -4.6997287550738651e+00 3.7669799595142255e+00
4 -2.5219508114027962e-02 3.0310005669422588e-02 -2.9769471116771584e-01
10 -2.6059713457083850e-01 4.0374185429067017e-01 -2.6882099207553800e-01
11 -9.3452448349417994e-01 1.0981237521968457e+00 -6.2048553564897668e-01
12 3.0289826129999251e+00 -7.0584580029241906e-01 1.5673630633711033e+00
14 -1.1259273048329435e+00 4.2835889373256159e-01 -1.2316891451735634e-01
3 1.1434624090020194e-03 -8.8562782685420685e-02 3.0402679184736804e-02
6 1.7378140542159675e+00 -3.6599205595923792e+00 -3.0956269427019958e+00
7 -2.4818968181975862e-01 6.9671533016822651e-01 4.1506393779208679e+00
15 3.0417009463373074e-01 -1.4761756270165860e-01 -1.0573169450028361e+00
8 -1.6279293066001943e+00 4.2103874675005155e+00 2.7079618498011793e+00
9 1.7272355952635525e+00 -5.6447358806408108e+00 1.3872723339190312e+00
16 -7.8395162694868326e-01 -3.8508426817838448e-01 2.0787806339840498e+00
17 -2.4462793635450022e+00 6.0431697040872390e+00 -7.0212700907570342e+00
5 -4.8954268445042148e-01 7.0567113652284441e-01 -1.0180384209399529e-01
13 -1.1409078924532294e-01 4.6160430769510798e-02 -2.0281260582592886e-01
2 -1.4002378760474032e-01 -3.0237031006665815e+00 -1.4873582787723174e+00
1 2.5252309084172211e+00 -3.7481986034257825e-01 5.3263335788266863e-01
27 -2.3002585022461259e+00 1.0948934475155648e+01 -4.0945237842367632e+00
29 -1.7918917681043876e+00 -6.2865484492348012e+00 3.1996589863779817e-01
24 -1.6528925801185004e+00 1.0024300984753523e+01 -5.3938595359487440e+00
25 3.1365451436229903e+00 -3.3071655281598691e+00 3.5918668037720147e+00
26 -2.0441080320328044e+00 -6.9490957133144571e+00 1.1823314230112207e+00
run_vdwl: 0
run_coul: -116.71802082193
run_stress: ! |-
-2.4835363775665854e+01 -4.4541474310543748e+01 -4.0539113771971820e+01 4.4719161213604117e+00 -7.2757660582635388e+00 9.6680948137112992e+00
run_forces: ! |2
21 2.0495665906126987e+00 4.6441160885790538e+00 -9.4697190095723265e+00
22 2.1031441705947640e+00 -5.0227727391775001e-01 6.3379615662525399e+00
23 -4.6112387473570271e+00 -3.6693454202882467e+00 3.6768950684426365e+00
19 2.3419751693240562e+00 -7.3442896062841045e-01 6.0993929162842093e+00
18 1.1361430692220097e-01 5.0270678285625703e+00 -8.2174116527091314e+00
20 -2.9518202542241632e+00 -4.1534867741629560e+00 3.9962590196433561e+00
28 4.8077085609858141e+00 -4.7963819555676261e+00 3.8416447791070776e+00
4 -1.5581725903996060e-02 2.7348972550788296e-02 -3.0157299144931854e-01
10 -2.6316758590971912e-01 3.9688997260182618e-01 -2.7650670411410727e-01
11 -9.3411998640142624e-01 1.1019023500184586e+00 -6.0367081301819114e-01
12 3.0199261242397877e+00 -6.8575414927573008e-01 1.5805474097616101e+00
14 -1.1276383894807320e+00 4.3647122449185954e-01 -1.1549649379142429e-01
3 7.8662307249288688e-05 -9.0782707866260720e-02 2.8647427052925105e-02
6 1.6933615277685805e+00 -3.6363966212223238e+00 -2.9943312397967108e+00
7 -2.0589965854398640e-01 6.8253754850272963e-01 4.0359888564617492e+00
15 3.1919482477018180e-01 -1.7075468040744196e-01 -1.0791965480316745e+00
8 -1.5353784477358678e+00 4.1710449220763124e+00 2.6914984183951272e+00
9 1.7088024044852790e+00 -5.7243484246895990e+00 1.4839287495158691e+00
16 -7.9425478786572790e-01 -3.9123456725839634e-01 2.1007508866438482e+00
17 -2.4727245471287915e+00 6.1784837273567002e+00 -7.1232353533540893e+00
5 -4.7638641996990144e-01 7.0484709221202535e-01 -1.0673581876119338e-01
13 -1.2328424351207645e-01 3.6130220893863113e-02 -2.0249629480781231e-01
2 -2.1644503540213622e-01 -3.0493980950234292e+00 -1.4761795027065561e+00
1 2.5264709462229580e+00 -3.5349624989409451e-01 5.2968707966332063e-01
27 -2.5160721548806420e+00 1.1212536958850635e+01 -4.0078254654596908e+00
29 -1.9020668987159577e+00 -6.4556907392026206e+00 1.5514945778221004e-01
24 -1.8961469671260887e+00 1.0361917724880996e+01 -5.6412693313741427e+00
25 3.6317176164293778e+00 -3.2477856843784463e+00 4.0176574036198609e+00
26 -2.2733350545047011e+00 -7.3197323277944895e+00 1.0396381803200354e+00
...

97
unittest/force-styles/tests/mol-pair-lj_class2_coul_long_cs.yaml Normal file
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@ -0,0 +1,97 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 23:30:50 202
epsilon: 5e-12
prerequisites: ! |
atom full
pair lj/class2/coul/long/cs
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 0
kspace_style ewald 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: lj/class2/coul/long/cs 8.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.005 1.0
2 4 0.005 0.5
3 3 0.02 3.2
4 4 0.015 3.1
5 5 0.015 3.1
extract: ! |
epsilon 2
sigma 2
cut_coul 0
natoms: 29
init_vdwl: 33.5760671322516
init_coul: 225.8219568135
init_stress: ! |2-
5.9211661199733754e+01 4.0166255607400700e+01 1.1428422450031262e+02 -1.8313083049461831e+01 -1.5970106554027541e+00 2.9609283406901994e+01
init_forces: ! |2
21 -1.0013136922928596e+00 1.0112879872570479e+00 5.6452106821672277e-01
22 -2.7314927058412235e+00 -1.6700847188936405e+00 -1.2132641431004902e+00
23 3.3192606474221202e+00 1.0710563269122413e+00 1.1503818769207037e+00
19 1.9902551221789888e+00 -7.2102967959993935e-01 5.5212104514530687e+00
18 3.5889644524878850e-01 4.7755569465148442e+00 -7.8622105689614044e+00
20 -2.9131464970841270e+00 -3.9872203561738178e+00 4.1251875402674258e+00
28 -3.0389983162164067e+00 -1.0653596341201383e+00 -1.4405040256236372e+00
4 -8.6150321432342614e-01 2.1648541584055755e-01 -7.9748943697964703e-01
10 1.7709036548316874e+01 -2.0756353787798002e+01 -6.3344810268946716e+00
11 -1.1210232252828651e+00 4.5868458420578578e-01 -1.4838449561067191e+00
12 4.0274756920482941e+00 2.6063355683180169e-02 1.0062811869210224e+00
14 -1.3854956341156304e+00 4.2491506334888102e-01 -9.6019876127219916e-01
3 -5.1991415817174573e+00 -1.5203289091750104e+01 -5.9044116252986187e+00
6 -2.5264579226151376e+01 2.6116860736438724e+01 2.8273839108669119e+01
7 1.2314296127540167e+00 -8.6226298913963788e+00 -4.6794394360712118e+01
15 3.4468673776077846e-01 6.4898050497435744e-01 -7.1535733090841336e-01
8 1.6863326708624335e+00 1.7590668983309199e+00 1.5499612973520499e+01
9 4.5421241652143056e+00 -2.6637115084286904e+00 1.4335414849634132e+01
16 1.3836279175309800e+01 -1.1205639591429479e+01 -3.4017911053497173e+01
17 -1.6294797492954412e+01 1.5780093287587114e+01 3.0498576486128208e+01
5 -7.9126914703692164e-01 2.4641722175428182e-01 1.0690020061436336e+00
13 7.3593477151817388e-01 -3.2875226824893355e-01 -1.9280623798722160e-01
2 5.9773597259356892e+00 2.2287097890085263e+00 -8.6410636485850087e+00
1 1.9726758954854766e+00 1.0652532925824104e+01 1.3504249256020776e+01
27 -7.3956339548580607e-02 5.6119573772282538e-01 -1.2614534707879488e-02
29 3.5044395390014174e+00 4.9935845947163410e-01 1.4320906963269642e+00
24 9.6214972835864179e-02 3.7637124287180207e-01 -2.6028447794679860e-01
25 -3.2435197434739900e+00 -1.9205339526991172e+00 -1.8821201595723773e+00
26 2.5878350941462602e+00 1.2909679967913916e+00 1.5325888479321323e+00
run_vdwl: 31.2381419059821
run_coul: 225.413015359955
run_stress: ! |2-
5.6896590400211338e+01 3.7173499334623791e+01 9.7159066081383997e+01 -1.6133877216977108e+01 -7.0920330109520702e-01 2.7432392749257392e+01
run_forces: ! |2
21 -1.2055699697911366e+00 8.4549221969877975e-01 8.7129949249208072e-01
22 -2.7625549392040325e+00 -1.6281309404052826e+00 -1.3611660445042866e+00
23 3.5523263081162351e+00 1.1896192797783363e+00 9.9529928056375150e-01
19 2.4111255289537885e+00 -3.9617439888299877e-01 5.7001772823780374e+00
18 -1.4169097234769584e-01 4.3050941439650519e+00 -7.5496084664927023e+00
20 -2.8437627769973974e+00 -3.8484943583890519e+00 3.6485507332946776e+00
28 -3.3090738320141488e+00 -9.4858344694546248e-01 -1.6430368537943576e+00
4 -8.2102836546169466e-01 2.0615417982373091e-01 -7.8499951575799864e-01
10 1.6897840978745428e+01 -1.9825758197202031e+01 -6.2807989313041137e+00
11 -1.1100054440836309e+00 5.2961582575432975e-01 -1.3863088481178798e+00
12 4.0138553914885282e+00 1.2103613576104934e-02 9.2258949797255330e-01
14 -1.3754926624971942e+00 4.1774647050779157e-01 -8.5891853484866398e-01
3 -5.1336172548799937e+00 -1.4242689973069051e+01 -5.5751679487439052e+00
6 -2.2730871263899576e+01 2.2808460851952216e+01 2.0636190788282317e+01
7 1.1874708636258040e+00 -7.1383197940716157e+00 -3.7141844715665570e+01
15 3.3410424028749808e-01 6.3248912722466388e-01 -7.2000185125721705e-01
8 4.3219908399699947e-01 2.9468231475212887e+00 1.4430737433643785e+01
9 4.3310879108096341e+00 -3.2580653053601236e+00 1.3255810727506868e+01
16 1.2178718278311147e+01 -1.0262106917227845e+01 -2.9695117655312050e+01
17 -1.4693442481679391e+01 1.4997012209851640e+01 2.6083838109112630e+01
5 -7.7390552835051585e-01 2.6338677944515620e-01 1.0379095660600777e+00
13 6.9654512587767936e-01 -3.0679610862897866e-01 -1.9611409737421698e-01
2 5.3854058046523328e+00 1.8452831155308445e+00 -7.8277784020314387e+00
1 2.3348566333130436e+00 1.0142044198151781e+01 1.2410308896131927e+01
27 9.8004112784295050e-02 3.1714728299075595e-01 1.6000877477690328e-01
29 3.5995454861777372e+00 6.2996761211928543e-01 1.4569251925779336e+00
24 5.8789709353680242e-01 -5.8674143230036202e-01 4.7932985747728679e-01
25 -4.2330688937209482e+00 -1.8106835808578736e+00 -2.7235211792428893e+00
26 3.0931015442504006e+00 2.1641043954489261e+00 1.6554074121764655e+00
...

97
unittest/force-styles/tests/mol-pair-lj_class2_coul_table_cs.yaml Normal file
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@ -0,0 +1,97 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 23:30:50 202
epsilon: 5e-12
prerequisites: ! |
atom full
pair lj/class2/coul/long/cs
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 16
kspace_style ewald 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: lj/class2/coul/long/cs 8.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.005 1.0
2 4 0.005 0.5
3 3 0.02 3.2
4 4 0.015 3.1
5 5 0.015 3.1
extract: ! |
epsilon 2
sigma 2
cut_coul 0
natoms: 29
init_vdwl: 33.5760671322537
init_coul: 225.821984927182
init_stress: ! |2-
5.9211688629696447e+01 4.0166280880541898e+01 1.1428424401931358e+02 -1.8313080159092728e+01 -1.5969900580111622e+00 2.9609283108833711e+01
init_forces: ! |2
21 -1.0013137248539186e+00 1.0112880465190266e+00 5.6452115340294706e-01
22 -2.7314974294364940e+00 -1.6700869582449092e+00 -1.2132663141449032e+00
23 3.3192654976857052e+00 1.0710584639122191e+00 1.1503838077476223e+00
19 1.9902513692089541e+00 -7.2103269562052419e-01 5.5212096820301451e+00
18 3.5889662829809099e-01 4.7755567744484901e+00 -7.8622106608475955e+00
20 -2.9131429070350321e+00 -3.9872173590891928e+00 4.1251888590436980e+00
28 -3.0390030269285795e+00 -1.0653610742593265e+00 -1.4405062124128989e+00
4 -8.6150307748528110e-01 2.1648553205859727e-01 -7.9748937817185817e-01
10 1.7709036586690491e+01 -2.0756353909058802e+01 -6.3344814364551230e+00
11 -1.1210234074847216e+00 4.5868488726975076e-01 -1.4838450100485934e+00
12 4.0274745340259415e+00 2.6062821309100061e-02 1.0062814525109602e+00
14 -1.3854961965868833e+00 4.2491546365504651e-01 -9.6019879873191283e-01
3 -5.1991414959353373e+00 -1.5203289005835016e+01 -5.9044115960705881e+00
6 -2.5264580724564013e+01 2.6116863396808451e+01 2.8273835660819689e+01
7 1.2314280089827911e+00 -8.6226304403607514e+00 -4.6794397558084093e+01
15 3.4468601968712520e-01 6.4898067467888376e-01 -7.1535680693535542e-01
8 1.6863346543947078e+00 1.7590647349855144e+00 1.5499614929876426e+01
9 4.5421251603000430e+00 -2.6637094138245394e+00 1.4335415966318056e+01
16 1.3836280712089227e+01 -1.1205641586252435e+01 -3.4017910724794326e+01
17 -1.6294796534984382e+01 1.5780090341562858e+01 3.0498579381319132e+01
5 -7.9126882000440735e-01 2.4641781633959928e-01 1.0690022175461449e+00
13 7.3593520603638674e-01 -3.2875191223545214e-01 -1.9280648026091876e-01
2 5.9773602492569164e+00 2.2287125320106509e+00 -8.6410631499464188e+00
1 1.9726740147580804e+00 1.0652531659861362e+01 1.3504248172557730e+01
27 -7.3956233348773326e-02 5.6119583726967459e-01 -1.2614616590367472e-02
29 3.5044442704594507e+00 4.9935979258551688e-01 1.4320929369109603e+00
24 9.6215247702178708e-02 3.7637149851243928e-01 -2.6028432346533548e-01
25 -3.2435237609040151e+00 -1.9205363082009956e+00 -1.8821223615301559e+00
26 2.5878391799757514e+00 1.2909703891947659e+00 1.5325912084069340e+00
run_vdwl: 31.2381416233791
run_coul: 225.413041476168
run_stress: ! |2-
5.6896614628159512e+01 3.7173518202151804e+01 9.7159084598536126e+01 -1.6133871877221807e+01 -7.0918741228314364e-01 2.7432392765883961e+01
run_forces: ! |2
21 -1.2055699966124682e+00 8.4549242144649139e-01 8.7129927772266258e-01
22 -2.7625592456967643e+00 -1.6281331152574583e+00 -1.3611678524414454e+00
23 3.5523307839865463e+00 1.1896210891994561e+00 9.9530107758402098e-01
19 2.4111218767664853e+00 -3.9617762638606974e-01 5.7001762151726556e+00
18 -1.4169124860959650e-01 4.3050935024132722e+00 -7.5496080647892247e+00
20 -2.8437589726904129e+00 -3.8484910588739081e+00 3.6485515218343094e+00
28 -3.3090784653337177e+00 -9.4858504896640816e-01 -1.6430389859433081e+00
4 -8.2102815507046889e-01 2.0615440111282279e-01 -7.8499947088694932e-01
10 1.6897841095501175e+01 -1.9825758466557129e+01 -6.2807993352147857e+00
11 -1.1100056574805355e+00 5.2961608826847029e-01 -1.3863089323843822e+00
12 4.0138544801751754e+00 1.2103523549538205e-02 9.2258962969886349e-01
14 -1.3754932288349184e+00 4.1774689547713656e-01 -8.5891852677578140e-01
3 -5.1336171659346643e+00 -1.4242689938886043e+01 -5.5751679487056318e+00
6 -2.2730872146741220e+01 2.2808462882723045e+01 2.0636187691326448e+01
7 1.1874695294178468e+00 -7.1383198967138890e+00 -3.7141848371548640e+01
15 3.3410360750315582e-01 6.3248923699472948e-01 -7.2000138834856453e-01
8 4.3220098704215798e-01 2.9468204353923264e+00 1.4430740167011162e+01
9 4.3310884343913729e+00 -3.2580629157945875e+00 1.3255812041445541e+01
16 1.2178718931609737e+01 -1.0262107771688425e+01 -2.9695117391038831e+01
17 -1.4693441369260942e+01 1.4997009813765155e+01 2.6083840284019065e+01
5 -7.7390519446930195e-01 2.6338740279841244e-01 1.0379097944765308e+00
13 6.9654558405505884e-01 -3.0679580178778626e-01 -1.9611431186169320e-01
2 5.3854063528998513e+00 1.8452859185946684e+00 -7.8277781902932198e+00
1 2.3348555411341776e+00 1.0142042562567646e+01 1.2410309216855408e+01
27 9.8003978911014089e-02 3.1714750202002984e-01 1.6000864705443718e-01
29 3.5995501418915117e+00 6.2996885897472765e-01 1.4569275027501090e+00
24 5.8789689042146498e-01 -5.8674116769391371e-01 4.7932935341413768e-01
25 -4.2330726332052198e+00 -1.8106861749774830e+00 -2.7235232798402587e+00
26 3.0931052642335088e+00 2.1641064482851808e+00 1.6554096297073766e+00
...

98
unittest/force-styles/tests/mol-pair-lj_cut_coul_long_cs.yaml Normal file
View File

@ -0,0 +1,98 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 23:30:50 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
pair lj/cut/coul/long/cs
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 0
kspace_style ewald 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: lj/cut/coul/long/cs 8.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.005 1.0
2 4 0.005 0.5
3 3 0.02 3.2
4 4 0.015 3.1
5 5 0.015 3.1
extract: ! |
epsilon 2
sigma 2
cut_coul 0
natoms: 29
init_vdwl: 749.23722617121
init_coul: 225.8219568135
init_stress: ! |2-
2.1566096883368577e+03 2.1560522976327766e+03 4.6266535442985187e+03 -7.5506788864802854e+02 1.8227410249581407e+01 6.7620047292671313e+02
init_forces: ! |2
21 -6.9665144669852197e+01 -7.7245624584946313e+01 2.1699119464274335e+02
22 -1.0627536398257720e+02 -2.6762754386730229e+01 -1.6366210121213274e+02
23 1.7552272793970928e+02 1.0442579559738584e+02 -5.2822844008213480e+01
19 1.9902149885832001e+00 -7.2138358067299768e-01 5.5223502159188023e+00
18 3.5422367221988232e-01 4.7664456735918979e+00 -7.8521418903551856e+00
20 -2.9135955913850102e+00 -3.9876972795591668e+00 4.1254717312299736e+00
28 -1.7608385545374182e+02 7.3301751536276697e+01 -1.1852451219399934e+02
4 -7.9523003502941947e+00 2.1529962276690187e+00 -5.8368702489484967e+00
10 5.3094587097305089e+02 -6.1005663184472576e+02 -1.8379407390271172e+02
11 -3.2540497983167169e+00 -4.8802389114572753e+00 -1.0222975382885528e+01
12 2.0387996265038542e+01 1.0150732406709603e+01 -6.4963664858532129e+00
14 -4.4397844165167557e+00 1.0429786624535515e+00 -8.8467688389750787e+00
3 -1.3527534361324490e+02 -3.8712699694869161e+02 -1.4567473581938475e+02
6 -8.3040738895695506e+02 9.6005828094921776e+02 1.1483437877271833e+03
7 5.8120186153554570e+01 -3.3519870169376179e+02 -1.7141420805523358e+03
15 1.4977333114462649e-01 8.2844608464876099e+00 2.0022129942293878e+00
8 1.4294528781576560e+02 -1.0473948679649233e+02 4.0227439593122267e+02
9 8.0782667633044809e+01 7.9461688875509282e+01 3.5173824731978874e+02
16 4.6252785844031820e+02 -3.3138888549643650e+02 -1.1873830434774591e+03
17 -4.5576456556248422e+02 3.2171257442134981e+02 1.1992024574989593e+03
5 -3.0582327972936723e+00 -3.3883805856719702e+00 1.2083017943735594e+01
13 8.0249447303751946e+00 -3.2177042251285553e+00 -3.2677664571963699e-01
2 1.5804320669386465e+02 1.2736070728701573e+02 -1.8761875805098219e+02
1 -2.0618467212541777e+01 2.6955824242324525e+02 3.3303972464336766e+02
27 4.9789361752827517e+01 -2.1702162992279213e+02 8.7170431201336527e+01
29 1.2668895933351085e+02 1.4371758496011822e+02 3.1331338337280808e+01
24 3.5023967400253987e+01 -2.0265342402540912e+02 1.0716473517601423e+02
25 -1.4546286558474304e+02 2.0973100984963924e+01 -1.2144545193594621e+02
26 1.0987371086668497e+02 1.8142219943048167e+02 1.3660135282892755e+01
run_vdwl: 146.969929538219
run_coul: 231.547264708378
run_stress: ! |2-
6.0915005812817071e+02 6.3099735259936688e+02 4.5850632798383162e+02 -3.1002780229416248e+02 -2.9989789593280726e+01 1.3053414712792963e+02
run_forces: ! |2
21 -9.8190604496526213e+00 -9.2646576803347855e+00 3.5602737459636401e+01
22 -1.7981862049227122e+01 -5.1466130088156756e+00 -2.7099140070738564e+01
23 2.7159819088592272e+01 1.5032333629456989e+01 -7.6944586308781631e+00
19 2.4124997833840771e+00 -8.7926676388707059e-01 5.4232845317552982e+00
18 -6.3726844859522769e-01 4.7973204031635337e+00 -6.5667855687451171e+00
20 -2.7248694153143038e+00 -3.8904570058984658e+00 3.4619672230089416e+00
28 -2.4164736857777790e+01 9.4962437758555840e+00 -1.5922776145711470e+01
4 -8.8799791960752703e+00 3.3241585635154105e+00 -6.4497294227693063e+00
10 6.4064118711318343e+01 -7.5531390986309731e+01 -7.5546937595754869e+01
11 -7.3191391401304138e+00 -6.8855179514389633e+00 -1.7097024150430183e+01
12 1.7332128534369886e+01 1.1587338787527001e+01 -6.6950982284603437e+00
14 -4.2029784848341114e+00 8.3858532487319060e-01 -7.1469692881780098e+00
3 -2.4626010953940070e+02 1.0353987528938436e+02 8.5144848313417469e+01
6 1.1514350991129784e+02 -9.9343275643233497e+01 -1.4128643682471943e+02
7 4.4121956417521897e+00 -1.0659283249353107e+01 -4.1672995676673636e+01
15 -2.3374757771468560e-01 7.7706239405600224e+00 2.0011108550611731e+00
8 -1.9867785591059242e+01 2.2748960676152095e+01 5.6456512758704058e+01
9 1.3497118516138364e+01 6.1641755893752510e+00 5.3035388445873195e+01
16 5.2778367561845492e+01 -6.8528214293833656e+01 1.3739542340740513e+01
17 -1.8300843740178685e+01 1.7606325466806506e+01 3.7169235758254487e+01
5 -2.3921300208834291e+00 -1.8640442852709882e+00 1.0409771277454372e+01
13 7.3167739546895616e+00 -2.7360226017305367e+00 -4.0451096791732105e-01
2 1.9396975672712376e+01 1.2345006413759098e+01 -2.5332936418250078e+01
1 1.5318919274287161e+01 7.9282402689767522e+01 6.1573406995103099e+01
27 2.2656455991073692e+00 -3.4112800647789015e+01 1.0080921171286972e+01
29 2.2535473718625141e+01 2.4637997690668584e+01 5.7705994264820708e+00
24 1.1638954275987080e+01 -3.2222667812651558e+01 2.1229973339134027e+01
25 -2.9814604043690224e+01 3.4701667034149346e+00 -2.4986496061386624e+01
26 1.7326614310426660e+01 2.8422696986266970e+01 2.8029951547009917e+00
...

98
unittest/force-styles/tests/mol-pair-lj_cut_coul_table_cs.yaml Normal file
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@ -0,0 +1,98 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 23:30:50 202
epsilon: 5e-13
prerequisites: ! |
atom full
pair lj/cut/coul/long/cs
kspace ewald
pre_commands: ! ""
post_commands: ! |
pair_modify mix arithmetic
pair_modify table 16
kspace_style ewald 1.0e-6
kspace_modify gewald 0.3
kspace_modify compute no
input_file: in.fourmol
pair_style: lj/cut/coul/long/cs 8.0
pair_coeff: ! |
1 1 0.02 2.5
2 2 0.005 1.0
2 4 0.005 0.5
3 3 0.02 3.2
4 4 0.015 3.1
5 5 0.015 3.1
extract: ! |
epsilon 2
sigma 2
cut_coul 0
natoms: 29
init_vdwl: 749.237226171238
init_coul: 225.821984927182
init_stress: ! |2-
2.1566097157669415e+03 2.1560523229060404e+03 4.6266535638176556e+03 -7.5506788575767314e+02 1.8227430846963689e+01 6.7620047262857724e+02
init_forces: ! |2
21 -6.9665144702413272e+01 -7.7245624525684335e+01 2.1699119472792961e+02
22 -1.0627536870617244e+02 -2.6762756626081508e+01 -1.6366210338317708e+02
23 1.7552273278997288e+02 1.0442579773438581e+02 -5.2822842077386554e+01
19 1.9902112356131654e+00 -7.2138659669358218e-01 5.5223494464958822e+00
18 3.5422385526918510e-01 4.7664455015255465e+00 -7.8521419822413758e+00
20 -2.9135920013359144e+00 -3.9876942824745454e+00 4.1254730500062440e+00
28 -1.7608386016445402e+02 7.3301750096137496e+01 -1.1852451438078860e+02
4 -7.9523002134561676e+00 2.1529963438869673e+00 -5.8368701901408047e+00
10 5.3094587101134687e+02 -6.1005663196599448e+02 -1.8379407431228162e+02
11 -3.2540499805185501e+00 -4.8802386083933813e+00 -1.0222975436827451e+01
12 2.0387995107074278e+01 1.0150731872384274e+01 -6.4963662203006960e+00
14 -4.4397849789880066e+00 1.0429790627597175e+00 -8.8467688764347923e+00
3 -1.3527534352749143e+02 -3.8712699686274698e+02 -1.4567473579013750e+02
6 -8.3040739045533951e+02 9.6005828360955832e+02 1.1483437842793146e+03
7 5.8120184549770144e+01 -3.3519870224271858e+02 -1.7141420837497367e+03
15 1.4977261307101383e-01 8.2844610161921555e+00 2.0022135182024345e+00
8 1.4294528979930365e+02 -1.0473948895984468e+02 4.0227439788761023e+02
9 8.0782668628130523e+01 7.9461690970113438e+01 3.5173824843647265e+02
16 4.6252785997712436e+02 -3.3138888749129995e+02 -1.1873830431487147e+03
17 -4.5576456460451368e+02 3.2171257147532435e+02 1.1992024603941520e+03
5 -3.0582324702615238e+00 -3.3883799910875778e+00 1.2083018155138449e+01
13 8.0249451648934063e+00 -3.2177038691150739e+00 -3.2677688799333215e-01
2 1.5804320721718588e+02 1.2736071003001784e+02 -1.8761875755234357e+02
1 -2.0618469093268669e+01 2.6955824115728359e+02 3.3303972355990447e+02
27 4.9789361859027338e+01 -2.1702162982324529e+02 8.7170431119454051e+01
29 1.2668896406496889e+02 1.4371758629323210e+02 3.1331340577864808e+01
24 3.5023967675120289e+01 -2.0265342376976849e+02 1.0716473533049570e+02
25 -1.4546286960217307e+02 2.0973098629462047e+01 -1.2144545413790398e+02
26 1.0987371495251448e+02 1.8142220182288500e+02 1.3660137643367555e+01
run_vdwl: 146.969928706786
run_coul: 231.547284956704
run_stress: ! |2-
6.0915007504981611e+02 6.3099736121260946e+02 4.5850632923628029e+02 -3.1002779221768753e+02 -2.9989774106737205e+01 1.3053414718596068e+02
run_forces: ! |2
21 -9.8190605000754303e+00 -9.2646568135013290e+00 3.5602736550901255e+01
22 -1.7981865173915267e+01 -5.1466147266930236e+00 -2.7099140823578551e+01
23 2.7159822090428914e+01 1.5032334761247675e+01 -7.6944568355962275e+00
19 2.4124962236064058e+00 -8.7926998063031792e-01 5.4232836819417152e+00
18 -6.3726798676735386e-01 4.7973202783225739e+00 -6.5667860161419780e+00
20 -2.7248660983527304e+00 -3.8904542983056145e+00 3.4619684384082627e+00
28 -2.4164739821793603e+01 9.4962422393668877e+00 -1.5922777430204471e+01
4 -8.8799793792533528e+00 3.3241589546099952e+00 -6.4497293923710250e+00
10 6.4064118708908936e+01 -7.5531391362862877e+01 -7.5546937245829895e+01
11 -7.3191394032015262e+00 -6.8855175915282079e+00 -1.7097024291252982e+01
12 1.7332128669672841e+01 1.1587337518954648e+01 -6.6950982800562135e+00
14 -4.2029789682975176e+00 8.3858577610080898e-01 -7.1469693889093362e+00
3 -2.4626010970607831e+02 1.0353987493157926e+02 8.5144848450080104e+01
6 1.1514351430345427e+02 -9.9343278439348040e+01 -1.4128644149173567e+02
7 4.4121937105623523e+00 -1.0659282055304553e+01 -4.1672994216340925e+01
15 -2.3374855723158977e-01 7.7706240764194980e+00 2.0011113886105751e+00
8 -1.9867787969993614e+01 2.2748961876933816e+01 5.6456512020200691e+01
9 1.3497119413122370e+01 6.1641761607304568e+00 5.3035389461784376e+01
16 5.2778366202621179e+01 -6.8528213293826852e+01 1.3739545983764470e+01
17 -1.8300841028167838e+01 1.7606322780566334e+01 3.7169233760348867e+01
5 -2.3921296326904220e+00 -1.8640436519553909e+00 1.0409771718361517e+01
13 7.3167744206112229e+00 -2.7360220869328438e+00 -4.0451120729657158e-01
2 1.9396975912642198e+01 1.2345009310312596e+01 -2.5332935479992813e+01
1 1.5318917913998423e+01 7.9282401075238297e+01 6.1573406501467240e+01
27 2.2656453905895795e+00 -3.4112799325915127e+01 1.0080920666391256e+01
29 2.2535476685417503e+01 2.4637997867395594e+01 5.7706011868836118e+00
24 1.1638953894622333e+01 -3.2222666358885888e+01 2.1229972504563992e+01
25 -2.9814606552965838e+01 3.4701643199475036e+00 -2.4986497429352909e+01
26 1.7326617238525905e+01 2.8422698057964208e+01 2.8029972149516653e+00
...