Loading src/USER-FEP/pair_morse_soft.cpp +31 −0 Original line number Diff line number Diff line Loading @@ -333,6 +333,37 @@ void PairMorseSoft::read_restart(FILE *fp) } } /* ---------------------------------------------------------------------- proc 0 writes to restart file ------------------------------------------------------------------------- */ void PairMorseSoft::write_restart_settings(FILE *fp) { fwrite(&nlambda,sizeof(double),1,fp); fwrite(&shift_range,sizeof(double),1,fp); fwrite(&cut_global,sizeof(double),1,fp); fwrite(&offset_flag,sizeof(int),1,fp); } /* ---------------------------------------------------------------------- proc 0 reads from restart file, bcasts ------------------------------------------------------------------------- */ void PairMorseSoft::read_restart_settings(FILE *fp) { int me = comm->me; if (me == 0) { utils::sfread(FLERR,&nlambda,sizeof(double),1,fp,NULL,error); utils::sfread(FLERR,&shift_range,sizeof(double),1,fp,NULL,error); utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,NULL,error); utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&nlambda,1,MPI_DOUBLE,0,world); MPI_Bcast(&shift_range,1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&offset_flag,1,MPI_INT,0,world); } /* ---------------------------------------------------------------------- proc 0 writes to data file Loading src/USER-FEP/pair_morse_soft.h +2 −0 Original line number Diff line number Diff line Loading @@ -38,6 +38,8 @@ class PairMorseSoft : public PairMorse { virtual double init_one(int, int); virtual void write_restart(FILE *); virtual void read_restart(FILE *); virtual void write_restart_settings(FILE *); virtual void read_restart_settings(FILE *); void write_data(FILE *); void write_data_all(FILE *); Loading unittest/force-styles/tests/mol-pair-morse_soft.yaml +66 −66 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 8 16:27:40 202 date_generated: Sat Aug 8 17:10:43 202 epsilon: 5e-14 prerequisites: ! | atom full Loading @@ -8,7 +8,7 @@ prerequisites: ! | pre_commands: ! "" post_commands: ! "" input_file: in.fourmol pair_style: morse/soft 4 0.9 8.0 pair_style: morse/soft 4 0.1 8.0 pair_coeff: ! | 1 1 0.0202798941614106 2.78203488021395 2.725417159299 0.5 1 2 0.0101167811264648 3.9793050302425 1.90749569018897 0.6 Loading @@ -17,9 +17,9 @@ pair_coeff: ! | 1 5 0.0175731334238374 2.48316585521317 3.05258880102438 0.7 2 2 0.00503064360487288 6.98433077606902 1.08960295117864 0.56 2 3 0.0101296013842819 3.31380153807866 2.28919067558352 0.82 2 4 0.00497405122588691 14.0508902925745 0.544416409093563 0.02 2 4 0.00497405122588691 14.0508902925745 0.544416409093563 0.32 2 5 0.00877114211614446 3.39491256196178 2.23466262511073 0.41 3 3 0.0203039874239943 2.17204344301477 3.48881895084762 0. 3 3 0.0203039874239943 2.17204344301477 3.48881895084762 0.24 3 4 0.0175825321440736 2.20660439192238 3.43428999287994 0.37 3 5 0.0175825321440736 2.20660439192238 3.43428999287994 0.19 4 4 0.0152259201379927 2.24227873774009 3.37976131582396 0.64 Loading @@ -31,72 +31,72 @@ extract: ! | alpha 2 lambda 2 natoms: 29 init_vdwl: 22.1281115977958 init_vdwl: 108.878402738492 init_coul: 0 init_stress: ! |2- 4.5926112155551856e+01 5.4756275485445414e+01 4.8287460684927090e+01 -1.3317697661246999e+01 6.1781819397222284e+00 5.9706361032569844e-01 2.0616314640468093e+02 2.0694552515100577e+02 3.2253755241146825e+02 -3.7303720548619488e+01 2.3916353883528416e+01 2.9242881772029893e+01 init_forces: ! |2 1 -6.3642875490788606e+00 5.5897137517893798e+00 1.8780543231433221e+01 2 1.1436746208072897e+01 9.4101156669970507e+00 -1.3460905092771489e+01 3 -4.5422364153954842e+00 -1.3998876050972765e+01 -5.5488205902103314e+00 4 -7.2848186696926676e-01 1.5317937428405964e-01 -5.2340779661988290e-01 5 -3.0246966633628158e-01 -5.8646862872579886e-01 1.0680962678030779e+00 6 -1.7139791824500051e+01 1.3891864776211774e+01 -1.2387092531528296e+01 7 -9.7554335981732521e-02 2.6559605163290024e-02 -4.2517444195491727e-01 8 -3.1671447165892488e+00 -3.4903772079232147e+00 -3.9056655363166723e+00 9 4.9622674819589809e+00 5.3492358490834375e+00 2.1966992251846076e+01 10 1.3952488238692712e+01 -1.5778180996840387e+01 -4.3306131695600323e+00 11 -1.8390885667027318e-01 -5.1332469171990802e-01 -8.1857308216235636e-01 12 1.3479782539781962e+00 2.3415173345444212e-02 -4.7539100923013300e-01 13 7.3135404720744923e-01 -2.9053661501450939e-01 -1.2772661590474787e-02 14 -3.0248213957422304e-01 6.0184772878951791e-02 -7.6841457603399921e-01 15 -6.6675311381954299e-03 7.6707111168297593e-01 2.6636285528337750e-01 16 4.5704738414161256e-01 -6.3479079950559381e-01 3.9721558682871944e-01 17 -5.0301028600619482e-02 2.3577012385582602e-02 1.7726253898514807e-01 18 -2.3807503002293917e-03 -3.7926444746600387e-03 1.6971608232741293e-03 19 2.3193189796909461e-05 2.0606433071320604e-05 5.4849340725609120e-05 20 -4.3202841322073197e-05 -3.5985082683223355e-05 -4.6371952155626344e-06 21 -3.2751708103891264e-01 -3.8629633568156174e-01 1.1124265590396589e+00 22 -5.3584465325309472e-01 -1.2984463159747464e-01 -8.4074333373108712e-01 23 8.6217992825987666e-01 5.1747844702775336e-01 -2.7027064362346886e-01 24 2.1459144955374848e-01 -1.0188522995188376e+00 5.6904997807697888e-01 25 -7.5034049686533233e-01 1.2014280914990744e-01 -6.3168185193973636e-01 26 5.3457721685296233e-01 8.9760402704572018e-01 6.0400313039938959e-02 27 1.9945893157699912e-01 -1.1064997376009176e+00 4.1163026656143853e-01 28 -8.3960720022073532e-01 3.6086002530887967e-01 -5.6809627728246892e-01 29 6.4234698186864081e-01 7.4685361587103460e-01 1.5589537268892420e-01 run_vdwl: 20.8194609757227 1 -3.0944212552810693e+00 2.7528431270297691e+01 3.5084878282204052e+01 2 1.7072811991139108e+01 1.4045271856538758e+01 -2.0095944568992625e+01 3 -1.4025085996867746e+01 -3.5538505512353709e+01 -1.4266146234771622e+01 4 -3.5376204321278601e+00 9.1664299228139023e-01 -2.5211044377337370e+00 5 -1.1241238069956936e+00 -1.9082029209833646e+00 5.0529865621374874e+00 6 -4.8218002152189477e+01 5.1606236050098254e+01 4.1142630587317633e+01 7 -7.7221049787055362e-01 -1.3638968099119190e+01 -8.7287023318719548e+01 8 9.7922852984742914e-01 -4.3872500720308913e+00 2.4854499288733074e+01 9 7.4225138545971374e+00 8.0074759576987375e+00 3.2868303191766280e+01 10 3.2682355772669943e+01 -4.3472141673678330e+01 -1.2345188879033808e+01 11 -9.8053636094008834e-01 -2.5162441168715972e+00 -4.0931585953339438e+00 12 7.3657281005189583e+00 3.1607948180645460e+00 -3.0753318573910082e+00 13 3.7333166161154954e+00 -1.4817905292870637e+00 -6.7097208092423047e-02 14 -1.5299206485919137e+00 3.0740619539499275e-01 -3.9337502375107878e+00 15 -8.5307685520786741e-02 3.8795827009966617e+00 1.3737663946108636e+00 16 2.7996640176038614e+01 -2.2546511796719816e+01 -5.8962960790633304e+01 17 -2.3854830997799155e+01 1.6068557300665013e+01 6.6255398581872612e+01 18 -2.0467423011750863e-02 -3.1694314292297306e-02 2.7201637979790010e-02 19 2.4436294301118436e-04 2.0012905845191923e-04 1.5669679663754508e-04 20 -2.8081950070034563e-04 -2.4223821049759885e-04 -4.8875367280606917e-05 21 -7.6736757358715622e+00 -9.1050363082586347e+00 2.6104871834050556e+01 22 -1.2588927402314571e+01 -3.0507263562631728e+00 -1.9751044277393568e+01 23 2.0259444216784011e+01 1.2159535351531510e+01 -6.3501150852564772e+00 24 5.0315681710043512e+00 -2.3929675288058473e+01 1.3365378575672175e+01 25 -1.7603333330572937e+01 2.8331030368741521e+00 -1.4800144896063490e+01 26 1.2562223515891764e+01 2.1092055586422212e+01 1.4199270940493447e+00 27 4.6456501792718932e+00 -2.6023140263358044e+01 9.6880319377243431e+00 28 -1.9732921668033161e+01 8.4805413222287829e+00 -1.3351550006152580e+01 29 1.5089940726667313e+01 1.7544294921333940e+01 3.6625786035313128e+00 run_vdwl: 97.3341961541961 run_coul: 0 run_stress: ! |2- 4.4517540187996204e+01 5.3173856448125882e+01 4.3917837918314731e+01 -1.3276068462862730e+01 6.1334832747947212e+00 8.8915408516682715e-01 1.9319979778883916e+02 1.9434741743350793e+02 2.8510713154844848e+02 -3.7239727436617017e+01 2.2388547684685680e+01 2.8444127184772217e+01 run_forces: ! |2 1 -5.0337726839237993e+00 6.1771644903827667e+00 1.6680597935404812e+01 2 1.0039287271090481e+01 8.3817188310460384e+00 -1.1452372555490332e+01 3 -4.5304162077570940e+00 -1.3555937022183517e+01 -5.4350777690552974e+00 4 -6.9110890027681349e-01 1.4532901465704179e-01 -5.0791496058368790e-01 5 -2.9418473819126523e-01 -5.7158384692893272e-01 1.0388640811775314e+00 6 -1.6134962069980961e+01 1.3209986173704076e+01 -1.1619729833935788e+01 7 -9.5322533797493170e-02 2.4992267581221927e-02 -4.1624338486985635e-01 8 -3.3938239385867686e+00 -2.1869022548208688e+00 -1.7286120333922557e+00 9 4.3432150704619934e+00 4.4620233745031133e+00 1.8951464692369463e+01 10 1.3829154466469513e+01 -1.5579450159957650e+01 -4.3627961624087623e+00 11 -1.7027669254013297e-01 -4.6425032964198476e-01 -7.4276071865343629e-01 12 1.3279451667684568e+00 6.5508219257311437e-03 -5.4713286971223019e-01 13 7.0456720072324097e-01 -2.6567560213165747e-01 -1.0701762305633723e-02 14 -2.7727528686323860e-01 4.5139017343686548e-02 -7.0077922634480205e-01 15 -1.8509684960693752e-02 7.7534075447411210e-01 2.8290633464429843e-01 16 4.4877076725110643e-01 -6.2689283898023940e-01 3.9069362582033612e-01 17 -5.0731584218065319e-02 2.4771206014335606e-02 1.7918021011782878e-01 18 -2.3782995921447785e-03 -3.7921424009001864e-03 1.6956154518481328e-03 19 1.3388025304645558e-05 1.2558197446778542e-05 5.4870914258698521e-05 20 -3.4158909680616622e-05 -2.8665798450152757e-05 -2.2628751556387011e-06 21 -3.5179138921106462e-01 -3.7805988668413737e-01 1.1335288898077802e+00 22 -5.6700348067575146e-01 -1.4753697239319391e-01 -8.5882004928093891e-01 23 9.1760341860568995e-01 5.2695258491049568e-01 -2.7328561811878477e-01 24 2.7835173872670921e-01 -1.1083528801194287e+00 6.4400041236318883e-01 25 -8.6732435183857004e-01 1.1926751654660436e-01 -7.3222393101815275e-01 26 5.8781707219281110e-01 9.8800567315096766e-01 8.6031951569037493e-02 27 2.2993498803683932e-01 -1.1426022147593762e+00 4.0950818607601075e-01 28 -8.8230845652312562e-01 3.7400164630725957e-01 -5.8496900503543836e-01 29 6.5456390949452170e-01 7.6980888605544007e-01 1.7489533736415555e-01 1 -1.2861689236158784e+00 2.6124775571833457e+01 3.0238621702044544e+01 2 1.4224150243987660e+01 1.1766201131718656e+01 -1.6341829843443257e+01 3 -1.3984995579871924e+01 -3.1285028739057193e+01 -1.2575280302967942e+01 4 -3.3473594528059039e+00 8.7703152903671666e-01 -2.4414113598418896e+00 5 -1.0397415103295957e+00 -1.7686521538234090e+00 4.7774139976666676e+00 6 -4.2965959632773547e+01 4.5788501008332908e+01 3.0780964589104197e+01 7 -2.2405319643293076e-01 -1.2029536192419945e+01 -7.2313478446117216e+01 8 -4.0905921418197766e-01 -2.3740611048794991e+00 2.4396591699082343e+01 9 6.3828517076449023e+00 6.5929945550547782e+00 2.7775326860615209e+01 10 3.0208911016544072e+01 -4.0556055803458612e+01 -1.2389739450444475e+01 11 -9.4367369401912182e-01 -2.2762320136153318e+00 -3.7598184234474146e+00 12 7.1589233203138241e+00 3.0988532310292505e+00 -3.4462702027649317e+00 13 3.5539607180805932e+00 -1.3442600631983403e+00 -5.3277726703797677e-02 14 -1.3774167613538149e+00 2.2280711633443001e-01 -3.5107835729532928e+00 15 -1.6599974080859461e-01 3.8380488820831258e+00 1.4394284632993852e+00 16 2.4655339294769281e+01 -2.0644459521071692e+01 -4.9673945184824333e+01 17 -2.0408955961303882e+01 1.3999678648125169e+01 5.7082432128988373e+01 18 -2.0415519764652862e-02 -3.1629865924393243e-02 2.7112886381819818e-02 19 1.8503878045281037e-04 1.5145652856423606e-04 1.4470529045297712e-04 20 -2.1726034031919374e-04 -1.8965028143025351e-04 -3.4849273244762223e-05 21 -7.0280784818649487e+00 -7.6737317981520885e+00 2.3064455189377767e+01 22 -1.1422385338560913e+01 -2.9414907058328290e+00 -1.7461807267673567e+01 23 1.8447200134551053e+01 1.0619117977690159e+01 -5.5988073260761881e+00 24 5.7575692689381226e+00 -2.2441828398210717e+01 1.3144700900274648e+01 25 -1.7520089936062256e+01 2.5322614167293449e+00 -1.4816077823942399e+01 26 1.1752809396468171e+01 1.9905032096165826e+01 1.6562984436553274e+00 27 4.4145736295533631e+00 -2.3292454132649759e+01 8.2354615899678194e+00 28 -1.7657926613336663e+01 7.5915269420119964e+00 -1.1738450553275785e+01 29 1.3246023047795436e+01 1.5702628579900875e+01 3.5020591780011472e+00 ... Loading
src/USER-FEP/pair_morse_soft.cpp +31 −0 Original line number Diff line number Diff line Loading @@ -333,6 +333,37 @@ void PairMorseSoft::read_restart(FILE *fp) } } /* ---------------------------------------------------------------------- proc 0 writes to restart file ------------------------------------------------------------------------- */ void PairMorseSoft::write_restart_settings(FILE *fp) { fwrite(&nlambda,sizeof(double),1,fp); fwrite(&shift_range,sizeof(double),1,fp); fwrite(&cut_global,sizeof(double),1,fp); fwrite(&offset_flag,sizeof(int),1,fp); } /* ---------------------------------------------------------------------- proc 0 reads from restart file, bcasts ------------------------------------------------------------------------- */ void PairMorseSoft::read_restart_settings(FILE *fp) { int me = comm->me; if (me == 0) { utils::sfread(FLERR,&nlambda,sizeof(double),1,fp,NULL,error); utils::sfread(FLERR,&shift_range,sizeof(double),1,fp,NULL,error); utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,NULL,error); utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error); } MPI_Bcast(&nlambda,1,MPI_DOUBLE,0,world); MPI_Bcast(&shift_range,1,MPI_DOUBLE,0,world); MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world); MPI_Bcast(&offset_flag,1,MPI_INT,0,world); } /* ---------------------------------------------------------------------- proc 0 writes to data file Loading
src/USER-FEP/pair_morse_soft.h +2 −0 Original line number Diff line number Diff line Loading @@ -38,6 +38,8 @@ class PairMorseSoft : public PairMorse { virtual double init_one(int, int); virtual void write_restart(FILE *); virtual void read_restart(FILE *); virtual void write_restart_settings(FILE *); virtual void read_restart_settings(FILE *); void write_data(FILE *); void write_data_all(FILE *); Loading
unittest/force-styles/tests/mol-pair-morse_soft.yaml +66 −66 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Sat Aug 8 16:27:40 202 date_generated: Sat Aug 8 17:10:43 202 epsilon: 5e-14 prerequisites: ! | atom full Loading @@ -8,7 +8,7 @@ prerequisites: ! | pre_commands: ! "" post_commands: ! "" input_file: in.fourmol pair_style: morse/soft 4 0.9 8.0 pair_style: morse/soft 4 0.1 8.0 pair_coeff: ! | 1 1 0.0202798941614106 2.78203488021395 2.725417159299 0.5 1 2 0.0101167811264648 3.9793050302425 1.90749569018897 0.6 Loading @@ -17,9 +17,9 @@ pair_coeff: ! | 1 5 0.0175731334238374 2.48316585521317 3.05258880102438 0.7 2 2 0.00503064360487288 6.98433077606902 1.08960295117864 0.56 2 3 0.0101296013842819 3.31380153807866 2.28919067558352 0.82 2 4 0.00497405122588691 14.0508902925745 0.544416409093563 0.02 2 4 0.00497405122588691 14.0508902925745 0.544416409093563 0.32 2 5 0.00877114211614446 3.39491256196178 2.23466262511073 0.41 3 3 0.0203039874239943 2.17204344301477 3.48881895084762 0. 3 3 0.0203039874239943 2.17204344301477 3.48881895084762 0.24 3 4 0.0175825321440736 2.20660439192238 3.43428999287994 0.37 3 5 0.0175825321440736 2.20660439192238 3.43428999287994 0.19 4 4 0.0152259201379927 2.24227873774009 3.37976131582396 0.64 Loading @@ -31,72 +31,72 @@ extract: ! | alpha 2 lambda 2 natoms: 29 init_vdwl: 22.1281115977958 init_vdwl: 108.878402738492 init_coul: 0 init_stress: ! |2- 4.5926112155551856e+01 5.4756275485445414e+01 4.8287460684927090e+01 -1.3317697661246999e+01 6.1781819397222284e+00 5.9706361032569844e-01 2.0616314640468093e+02 2.0694552515100577e+02 3.2253755241146825e+02 -3.7303720548619488e+01 2.3916353883528416e+01 2.9242881772029893e+01 init_forces: ! |2 1 -6.3642875490788606e+00 5.5897137517893798e+00 1.8780543231433221e+01 2 1.1436746208072897e+01 9.4101156669970507e+00 -1.3460905092771489e+01 3 -4.5422364153954842e+00 -1.3998876050972765e+01 -5.5488205902103314e+00 4 -7.2848186696926676e-01 1.5317937428405964e-01 -5.2340779661988290e-01 5 -3.0246966633628158e-01 -5.8646862872579886e-01 1.0680962678030779e+00 6 -1.7139791824500051e+01 1.3891864776211774e+01 -1.2387092531528296e+01 7 -9.7554335981732521e-02 2.6559605163290024e-02 -4.2517444195491727e-01 8 -3.1671447165892488e+00 -3.4903772079232147e+00 -3.9056655363166723e+00 9 4.9622674819589809e+00 5.3492358490834375e+00 2.1966992251846076e+01 10 1.3952488238692712e+01 -1.5778180996840387e+01 -4.3306131695600323e+00 11 -1.8390885667027318e-01 -5.1332469171990802e-01 -8.1857308216235636e-01 12 1.3479782539781962e+00 2.3415173345444212e-02 -4.7539100923013300e-01 13 7.3135404720744923e-01 -2.9053661501450939e-01 -1.2772661590474787e-02 14 -3.0248213957422304e-01 6.0184772878951791e-02 -7.6841457603399921e-01 15 -6.6675311381954299e-03 7.6707111168297593e-01 2.6636285528337750e-01 16 4.5704738414161256e-01 -6.3479079950559381e-01 3.9721558682871944e-01 17 -5.0301028600619482e-02 2.3577012385582602e-02 1.7726253898514807e-01 18 -2.3807503002293917e-03 -3.7926444746600387e-03 1.6971608232741293e-03 19 2.3193189796909461e-05 2.0606433071320604e-05 5.4849340725609120e-05 20 -4.3202841322073197e-05 -3.5985082683223355e-05 -4.6371952155626344e-06 21 -3.2751708103891264e-01 -3.8629633568156174e-01 1.1124265590396589e+00 22 -5.3584465325309472e-01 -1.2984463159747464e-01 -8.4074333373108712e-01 23 8.6217992825987666e-01 5.1747844702775336e-01 -2.7027064362346886e-01 24 2.1459144955374848e-01 -1.0188522995188376e+00 5.6904997807697888e-01 25 -7.5034049686533233e-01 1.2014280914990744e-01 -6.3168185193973636e-01 26 5.3457721685296233e-01 8.9760402704572018e-01 6.0400313039938959e-02 27 1.9945893157699912e-01 -1.1064997376009176e+00 4.1163026656143853e-01 28 -8.3960720022073532e-01 3.6086002530887967e-01 -5.6809627728246892e-01 29 6.4234698186864081e-01 7.4685361587103460e-01 1.5589537268892420e-01 run_vdwl: 20.8194609757227 1 -3.0944212552810693e+00 2.7528431270297691e+01 3.5084878282204052e+01 2 1.7072811991139108e+01 1.4045271856538758e+01 -2.0095944568992625e+01 3 -1.4025085996867746e+01 -3.5538505512353709e+01 -1.4266146234771622e+01 4 -3.5376204321278601e+00 9.1664299228139023e-01 -2.5211044377337370e+00 5 -1.1241238069956936e+00 -1.9082029209833646e+00 5.0529865621374874e+00 6 -4.8218002152189477e+01 5.1606236050098254e+01 4.1142630587317633e+01 7 -7.7221049787055362e-01 -1.3638968099119190e+01 -8.7287023318719548e+01 8 9.7922852984742914e-01 -4.3872500720308913e+00 2.4854499288733074e+01 9 7.4225138545971374e+00 8.0074759576987375e+00 3.2868303191766280e+01 10 3.2682355772669943e+01 -4.3472141673678330e+01 -1.2345188879033808e+01 11 -9.8053636094008834e-01 -2.5162441168715972e+00 -4.0931585953339438e+00 12 7.3657281005189583e+00 3.1607948180645460e+00 -3.0753318573910082e+00 13 3.7333166161154954e+00 -1.4817905292870637e+00 -6.7097208092423047e-02 14 -1.5299206485919137e+00 3.0740619539499275e-01 -3.9337502375107878e+00 15 -8.5307685520786741e-02 3.8795827009966617e+00 1.3737663946108636e+00 16 2.7996640176038614e+01 -2.2546511796719816e+01 -5.8962960790633304e+01 17 -2.3854830997799155e+01 1.6068557300665013e+01 6.6255398581872612e+01 18 -2.0467423011750863e-02 -3.1694314292297306e-02 2.7201637979790010e-02 19 2.4436294301118436e-04 2.0012905845191923e-04 1.5669679663754508e-04 20 -2.8081950070034563e-04 -2.4223821049759885e-04 -4.8875367280606917e-05 21 -7.6736757358715622e+00 -9.1050363082586347e+00 2.6104871834050556e+01 22 -1.2588927402314571e+01 -3.0507263562631728e+00 -1.9751044277393568e+01 23 2.0259444216784011e+01 1.2159535351531510e+01 -6.3501150852564772e+00 24 5.0315681710043512e+00 -2.3929675288058473e+01 1.3365378575672175e+01 25 -1.7603333330572937e+01 2.8331030368741521e+00 -1.4800144896063490e+01 26 1.2562223515891764e+01 2.1092055586422212e+01 1.4199270940493447e+00 27 4.6456501792718932e+00 -2.6023140263358044e+01 9.6880319377243431e+00 28 -1.9732921668033161e+01 8.4805413222287829e+00 -1.3351550006152580e+01 29 1.5089940726667313e+01 1.7544294921333940e+01 3.6625786035313128e+00 run_vdwl: 97.3341961541961 run_coul: 0 run_stress: ! |2- 4.4517540187996204e+01 5.3173856448125882e+01 4.3917837918314731e+01 -1.3276068462862730e+01 6.1334832747947212e+00 8.8915408516682715e-01 1.9319979778883916e+02 1.9434741743350793e+02 2.8510713154844848e+02 -3.7239727436617017e+01 2.2388547684685680e+01 2.8444127184772217e+01 run_forces: ! |2 1 -5.0337726839237993e+00 6.1771644903827667e+00 1.6680597935404812e+01 2 1.0039287271090481e+01 8.3817188310460384e+00 -1.1452372555490332e+01 3 -4.5304162077570940e+00 -1.3555937022183517e+01 -5.4350777690552974e+00 4 -6.9110890027681349e-01 1.4532901465704179e-01 -5.0791496058368790e-01 5 -2.9418473819126523e-01 -5.7158384692893272e-01 1.0388640811775314e+00 6 -1.6134962069980961e+01 1.3209986173704076e+01 -1.1619729833935788e+01 7 -9.5322533797493170e-02 2.4992267581221927e-02 -4.1624338486985635e-01 8 -3.3938239385867686e+00 -2.1869022548208688e+00 -1.7286120333922557e+00 9 4.3432150704619934e+00 4.4620233745031133e+00 1.8951464692369463e+01 10 1.3829154466469513e+01 -1.5579450159957650e+01 -4.3627961624087623e+00 11 -1.7027669254013297e-01 -4.6425032964198476e-01 -7.4276071865343629e-01 12 1.3279451667684568e+00 6.5508219257311437e-03 -5.4713286971223019e-01 13 7.0456720072324097e-01 -2.6567560213165747e-01 -1.0701762305633723e-02 14 -2.7727528686323860e-01 4.5139017343686548e-02 -7.0077922634480205e-01 15 -1.8509684960693752e-02 7.7534075447411210e-01 2.8290633464429843e-01 16 4.4877076725110643e-01 -6.2689283898023940e-01 3.9069362582033612e-01 17 -5.0731584218065319e-02 2.4771206014335606e-02 1.7918021011782878e-01 18 -2.3782995921447785e-03 -3.7921424009001864e-03 1.6956154518481328e-03 19 1.3388025304645558e-05 1.2558197446778542e-05 5.4870914258698521e-05 20 -3.4158909680616622e-05 -2.8665798450152757e-05 -2.2628751556387011e-06 21 -3.5179138921106462e-01 -3.7805988668413737e-01 1.1335288898077802e+00 22 -5.6700348067575146e-01 -1.4753697239319391e-01 -8.5882004928093891e-01 23 9.1760341860568995e-01 5.2695258491049568e-01 -2.7328561811878477e-01 24 2.7835173872670921e-01 -1.1083528801194287e+00 6.4400041236318883e-01 25 -8.6732435183857004e-01 1.1926751654660436e-01 -7.3222393101815275e-01 26 5.8781707219281110e-01 9.8800567315096766e-01 8.6031951569037493e-02 27 2.2993498803683932e-01 -1.1426022147593762e+00 4.0950818607601075e-01 28 -8.8230845652312562e-01 3.7400164630725957e-01 -5.8496900503543836e-01 29 6.5456390949452170e-01 7.6980888605544007e-01 1.7489533736415555e-01 1 -1.2861689236158784e+00 2.6124775571833457e+01 3.0238621702044544e+01 2 1.4224150243987660e+01 1.1766201131718656e+01 -1.6341829843443257e+01 3 -1.3984995579871924e+01 -3.1285028739057193e+01 -1.2575280302967942e+01 4 -3.3473594528059039e+00 8.7703152903671666e-01 -2.4414113598418896e+00 5 -1.0397415103295957e+00 -1.7686521538234090e+00 4.7774139976666676e+00 6 -4.2965959632773547e+01 4.5788501008332908e+01 3.0780964589104197e+01 7 -2.2405319643293076e-01 -1.2029536192419945e+01 -7.2313478446117216e+01 8 -4.0905921418197766e-01 -2.3740611048794991e+00 2.4396591699082343e+01 9 6.3828517076449023e+00 6.5929945550547782e+00 2.7775326860615209e+01 10 3.0208911016544072e+01 -4.0556055803458612e+01 -1.2389739450444475e+01 11 -9.4367369401912182e-01 -2.2762320136153318e+00 -3.7598184234474146e+00 12 7.1589233203138241e+00 3.0988532310292505e+00 -3.4462702027649317e+00 13 3.5539607180805932e+00 -1.3442600631983403e+00 -5.3277726703797677e-02 14 -1.3774167613538149e+00 2.2280711633443001e-01 -3.5107835729532928e+00 15 -1.6599974080859461e-01 3.8380488820831258e+00 1.4394284632993852e+00 16 2.4655339294769281e+01 -2.0644459521071692e+01 -4.9673945184824333e+01 17 -2.0408955961303882e+01 1.3999678648125169e+01 5.7082432128988373e+01 18 -2.0415519764652862e-02 -3.1629865924393243e-02 2.7112886381819818e-02 19 1.8503878045281037e-04 1.5145652856423606e-04 1.4470529045297712e-04 20 -2.1726034031919374e-04 -1.8965028143025351e-04 -3.4849273244762223e-05 21 -7.0280784818649487e+00 -7.6737317981520885e+00 2.3064455189377767e+01 22 -1.1422385338560913e+01 -2.9414907058328290e+00 -1.7461807267673567e+01 23 1.8447200134551053e+01 1.0619117977690159e+01 -5.5988073260761881e+00 24 5.7575692689381226e+00 -2.2441828398210717e+01 1.3144700900274648e+01 25 -1.7520089936062256e+01 2.5322614167293449e+00 -1.4816077823942399e+01 26 1.1752809396468171e+01 1.9905032096165826e+01 1.6562984436553274e+00 27 4.4145736295533631e+00 -2.3292454132649759e+01 8.2354615899678194e+00 28 -1.7657926613336663e+01 7.5915269420119964e+00 -1.1738450553275785e+01 29 1.3246023047795436e+01 1.5702628579900875e+01 3.5020591780011472e+00 ...
