From 4e46c0aef4d704249344c71a231372df2c863f76 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 3 Aug 2020 23:02:29 -0400 Subject: [PATCH] add missing born/coul/long variant using tabulation --- .../tests/mol-pair-born_coul_table_cs.yaml | 104 ++++++++++++++++++ 1 file changed, 104 insertions(+) create mode 100644 unittest/force-styles/tests/mol-pair-born_coul_table_cs.yaml diff --git a/unittest/force-styles/tests/mol-pair-born_coul_table_cs.yaml b/unittest/force-styles/tests/mol-pair-born_coul_table_cs.yaml new file mode 100644 index 0000000000..2efbaa0d17 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-born_coul_table_cs.yaml @@ -0,0 +1,104 @@ +--- +lammps_version: 21 Jul 2020 +date_generated: Mon Aug 3 23:01:29 202 +epsilon: 7.5e-14 +prerequisites: ! | + atom full + pair born/coul/long/cs + kspace ewald +pre_commands: ! "" +post_commands: ! | + 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: born/coul/long/cs 8.0 +pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 + 141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 + 4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 + 403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 + 303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 + 303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 + 0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 + 17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 + 0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 + 12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 + 1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 + 778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 + 778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 + 592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 + 592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 + 592.979935420722 \n" +extract: ! | + cut_coul 0 +natoms: 29 +init_vdwl: 225.013257749962 +init_coul: 225.821984927182 +init_stress: ! |2- + 4.6612535625392223e+02 4.5192055444711946e+02 7.9054321026840489e+02 -1.0129681203253186e+02 3.7655451167028815e+01 1.0478181459526597e+02 +init_forces: ! |2 + 1 -4.2744171995291200e+00 6.5642049804715057e+01 8.4068013672777155e+01 + 2 4.0209527054590872e+01 3.0391860097447168e+01 -4.8931506055848843e+01 + 3 -3.3540726546558716e+01 -9.0449991459008160e+01 -3.5301559106720546e+01 + 4 -5.4885786039716677e+00 1.4626415089572660e+00 -4.0890600022047829e+00 + 5 -2.2350692696076688e+00 -2.1239945832175642e+00 7.8825542300878579e+00 + 6 -1.3482330357706749e+02 1.4551263564508565e+02 1.3402990144793662e+02 + 7 3.2821833942167022e+00 -4.2934248972448188e+01 -2.4388196078229467e+02 + 8 7.8570433339101591e+00 -8.2133390712202736e+00 6.5769497957263397e+01 + 9 1.9839979052896229e+01 1.3822694649422328e+01 8.2044395343559273e+01 + 10 9.3004048017983607e+01 -1.1568985543733307e+02 -3.3734440281173242e+01 + 11 -2.4562224334558551e+00 -2.9027342373792737e+00 -6.9791136678084067e+00 + 12 1.4141624566026227e+01 5.2480390959728984e+00 -3.4118155597270396e+00 + 13 5.5944703623716618e+00 -2.2564548462311267e+00 -2.8118816287021392e-01 + 14 -3.3931147380056803e+00 8.3034742626630687e-01 -6.1327534306612552e+00 + 15 2.1513224229068897e-01 5.7084758703545893e+00 1.0852112214827847e+00 + 16 7.5247047780629714e+01 -5.8376867982950195e+01 -1.7489363873408669e+02 + 17 -7.2022975653132946e+01 5.4112669923453062e+01 1.8109984221090852e+02 + 18 3.5544765059221800e-01 4.7678957109253099e+00 -7.8535241427322164e+00 + 19 1.9896136259819237e+00 -7.2222882870608585e-01 5.5228269214075212e+00 + 20 -2.9131654353716931e+00 -3.9874541061789577e+00 4.1258302234457789e+00 + 21 -1.6536116783325870e+01 -1.7262823342184745e+01 5.2560386651291260e+01 + 22 -2.7766851624962559e+01 -7.7369191155269332e+00 -4.0489986551383495e+01 + 23 4.3884346040036966e+01 2.5418133861326432e+01 -1.1563360040889810e+01 + 24 9.7879302105559187e+00 -4.7514662492120735e+01 2.6203574236090979e+01 + 25 -3.8118683101718617e+01 3.6915827459256549e+00 -3.1203297458536532e+01 + 26 2.7765734167841497e+01 4.3564040916174591e+01 4.3785230272041078e+00 + 27 9.7332884809348705e+00 -5.1358738629501516e+01 1.9618779693342940e+01 + 28 -4.2804259382932656e+01 1.6023914430085185e+01 -2.8346203528536542e+01 + 29 3.3466068368781215e+01 3.5333331417895330e+01 8.7040706686759854e+00 +run_vdwl: 158.33589406052 +run_coul: 227.519616203199 +run_stress: ! |2- + 3.6506610142382198e+02 3.5585432196398307e+02 5.1680854242642044e+02 -9.2985868616835177e+01 3.2903389766521045e+01 7.6473484219988137e+01 +run_forces: ! |2 + 1 3.4740137122325940e+00 5.4427031477546514e+01 5.7644049810271660e+01 + 2 2.4668394006494108e+01 1.7380374422568075e+01 -3.0485717186930390e+01 + 3 -3.0671694194688300e+01 -6.2331979212361382e+01 -2.4103728809060588e+01 + 4 -5.2737304857458360e+00 1.5284955928957380e+00 -3.9921020143568069e+00 + 5 -2.0255502655412516e+00 -1.7100705193238788e+00 7.2330110746998724e+00 + 6 -9.7881004917114424e+01 9.9614230606340129e+01 5.2490653321805482e+01 + 7 4.2990285326590163e+00 -2.6421621180728582e+01 -1.3451140836832613e+02 + 8 4.2808110486564885e+00 -1.4375951474610740e+00 5.7456664336142353e+01 + 9 1.3778432911071590e+01 6.0184713878678728e+00 5.3704104527341073e+01 + 10 6.9397553151684576e+01 -8.8421946603081096e+01 -2.9728906298815073e+01 + 11 -2.6530111544007715e+00 -2.6254011528391357e+00 -6.9016420719866858e+00 + 12 1.3488997494690972e+01 5.3096597788660667e+00 -3.9761000038075451e+00 + 13 5.2476618246843048e+00 -2.0217253969516493e+00 -2.9021853056035080e-01 + 14 -3.1782541836839560e+00 6.9912061140625337e-01 -5.2298944690262426e+00 + 15 5.1522252095229384e-02 5.5229852065671130e+00 1.1243213270377830e+00 + 16 4.7485121131117580e+01 -4.0801417892954383e+01 -9.5835978095106611e+01 + 17 -4.3156227647458110e+01 3.5026673322355016e+01 1.0362037387690761e+02 + 18 -2.8012872173427644e-01 4.4055348930819980e+00 -7.2872470347236336e+00 + 19 2.4156852945869032e+00 -4.9849041715282327e-01 5.6276372347324282e+00 + 20 -2.8096179678915001e+00 -3.8549753374075713e+00 3.5986537839123063e+00 + 21 -1.1657126725063907e+01 -1.0584980409994705e+01 3.5967714751480528e+01 + 22 -1.9631687853001058e+01 -5.8903303709644561e+00 -2.7738970022953254e+01 + 23 3.0820812352804918e+01 1.6933499181982242e+01 -7.6539279665433311e+00 + 24 9.5662818501205109e+00 -3.4566226551842625e+01 2.0565441879541613e+01 + 25 -3.0571279410409204e+01 2.3365486317254778e+00 -2.5139482149253311e+01 + 26 2.0369330645008652e+01 3.1959194195493058e+01 3.8804233038006255e+00 + 27 6.2843935712978904e+00 -3.5026318882468502e+01 1.2415958172673916e+01 + 28 -2.9249621303753152e+01 1.0572624422891584e+01 -1.8990200158235847e+01 + 29 2.3410895051280438e+01 2.4458635343944739e+01 6.5365157793386128e+00 +...