From 875327117bd4e9d76d39e3548013d2c47b9e5956 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 23 Mar 2021 07:36:12 -0400 Subject: [PATCH] add unit test for dihedral styles table and table/cut --- .../tests/dihedral-table_cut_linear.yaml | 86 + .../tests/dihedral-table_cut_spline.yaml | 86 + .../tests/dihedral-table_linear.yaml | 86 + .../tests/dihedral-table_spline.yaml | 86 + .../force-styles/tests/harmonic_dihedral.txt | 3621 +++++++++++++++++ 5 files changed, 3965 insertions(+) create mode 100644 unittest/force-styles/tests/dihedral-table_cut_linear.yaml create mode 100644 unittest/force-styles/tests/dihedral-table_cut_spline.yaml create mode 100644 unittest/force-styles/tests/dihedral-table_linear.yaml create mode 100644 unittest/force-styles/tests/dihedral-table_spline.yaml create mode 100644 unittest/force-styles/tests/harmonic_dihedral.txt diff --git a/unittest/force-styles/tests/dihedral-table_cut_linear.yaml b/unittest/force-styles/tests/dihedral-table_cut_linear.yaml new file mode 100644 index 0000000000..c34c6269de --- /dev/null +++ b/unittest/force-styles/tests/dihedral-table_cut_linear.yaml @@ -0,0 +1,86 @@ +--- +lammps_version: 10 Mar 2021 +date_generated: Tue Mar 23 08:05:02 202 +epsilon: 1e-14 +prerequisites: ! | + atom full + dihedral table/cut +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +dihedral_style: table/cut linear 3600 +dihedral_coeff: ! | + 1 aat 1.00 170 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_1 + 2 aat 1.00 170 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_2 + 3 aat 0.50 175 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_3 + 4 aat 1.00 170 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_4 + 5 aat 0.25 170 175 ${input_dir}/harmonic_dihedral.txt HARMONIC_5 +extract: ! "" +natoms: 29 +init_energy: 552.225725624496 +init_stress: ! |- + -7.4008882268909986e+01 1.3648518393804071e+02 -6.2476301669130748e+01 3.4620215707793108e+01 1.3017899329318067e+02 1.9706621502063012e+02 +init_forces: ! |2 + 1 -8.1198888996808620e+01 7.1073378215839497e+01 -1.1918247546822441e+02 + 2 3.8575810899979956e+01 -1.9920126773772417e+01 1.8847596663648414e+01 + 3 1.0913741754895571e+02 -7.1292512160682776e+01 7.5572753355603993e+01 + 4 -4.7848742793736733e+01 -7.5245295675494663e+00 6.4464643610526949e+01 + 5 -1.5539692023725792e+01 5.7172364237479494e+00 -1.3226941634858840e+00 + 6 -1.1355716924924745e+02 -8.6143836335725510e+01 -5.7299648623432482e+00 + 7 4.1372375526613887e+01 4.5139121695653614e+01 -7.4310043691848229e+00 + 8 2.1399043677828325e+02 1.8625470581545247e+02 -3.3675100353189755e+00 + 9 5.2653582674682809e+01 5.6583201775589529e+01 -2.5669664860295835e+01 + 10 -4.7984520275438535e+02 -5.1382692638722949e+02 -1.3749287390453020e+02 + 11 1.6539670687119863e+02 1.4091972117987351e+02 -1.2657881071783035e+02 + 12 3.4200742496423310e+01 1.2794076077133660e+02 2.3610219433759886e+02 + 13 1.8270592580559917e+00 4.1997746033241778e+00 8.8146411631557697e+00 + 14 1.8694466162959706e+01 -2.6013807510038696e+01 -9.2498849040619788e+00 + 15 -6.2869548680867373e+00 2.1284514172388507e+00 -6.4318098210331209e+00 + 16 -1.0694908795819050e+02 -5.9251517113768401e+01 1.0405679351593225e+01 + 17 1.7537714042702788e+02 1.4401690395071051e+02 2.8249184624181581e+01 + 18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +run_energy: 549.782031215547 +run_stress: ! 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| + atom full + dihedral table/cut +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +dihedral_style: table/cut spline 3600 +dihedral_coeff: ! | + 1 aat 1.00 170 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_1 + 2 aat 1.00 170 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_2 + 3 aat 0.50 175 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_3 + 4 aat 1.00 170 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_4 + 5 aat 0.25 170 175 ${input_dir}/harmonic_dihedral.txt HARMONIC_5 +extract: ! "" +natoms: 29 +init_energy: 552.218725263499 +init_stress: ! |- + -7.4019824552159534e+01 1.3649499111894895e+02 -6.2475166566789284e+01 3.4617375151088808e+01 1.3019745657214429e+02 1.9709007795400348e+02 +init_forces: ! |2 + 1 -8.1213286444115909e+01 7.1080525227994045e+01 -1.1918872501604099e+02 + 2 3.8585732128399350e+01 -1.9925249987601369e+01 1.8852444035804549e+01 + 3 1.0914957240045973e+02 -7.1293677289031876e+01 7.5564572526931997e+01 + 4 -4.7856039321211888e+01 -7.5256880640368262e+00 6.4474469548287303e+01 + 5 -1.5540068306011690e+01 5.7173997377718440e+00 -1.3227187051350375e+00 + 6 -1.1356202282295826e+02 -8.6148464023143134e+01 -5.7287967059654719e+00 + 7 4.1373182001548223e+01 4.5140001882310173e+01 -7.4311492797065428e+00 + 8 2.1400860040790070e+02 1.8627156816363441e+02 -3.3695416437372394e+00 + 9 5.2656207239745335e+01 5.6586006420025306e+01 -2.5670940543260770e+01 + 10 -4.7989294342864497e+02 -5.1388484267202580e+02 -1.3749831844924219e+02 + 11 1.6541995228367492e+02 1.4093778373411678e+02 -1.2659553837843652e+02 + 12 3.4200230035629019e+01 1.2795430859179336e+02 2.3612094879489862e+02 + 13 1.8271828366360419e+00 4.2000586675545639e+00 8.8152373675940172e+00 + 14 1.8695088969660507e+01 -2.6014674160815950e+01 -9.2501930642549315e+00 + 15 -6.2873518284233292e+00 2.1285858083405422e+00 -6.4322159275576647e+00 + 16 -1.0696654386912348e+02 -5.9261377200437906e+01 1.0407194734343612e+01 + 17 1.7540250771683571e+02 1.4403773516355190e+02 2.8253270705477313e+01 + 18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +run_energy: 549.770211120194 +run_stress: ! 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| + atom full + dihedral table +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +dihedral_style: table linear 3600 +dihedral_coeff: ! | + 1 ${input_dir}/harmonic_dihedral.txt HARMONIC_1 + 2 ${input_dir}/harmonic_dihedral.txt HARMONIC_2 + 3 ${input_dir}/harmonic_dihedral.txt HARMONIC_3 + 4 ${input_dir}/harmonic_dihedral.txt HARMONIC_4 + 5 ${input_dir}/harmonic_dihedral.txt HARMONIC_5 +extract: ! "" +natoms: 29 +init_energy: 789.184256783584 +init_stress: ! |- + -1.6165501104216639e+02 -7.4114380315441565e+01 2.3576939135760787e+02 -2.3488521541598647e+02 3.4341737187983938e+02 -1.5959461001900144e+02 +init_forces: ! |2 + 1 -2.1498835469576278e+01 4.0242705861631180e+01 -9.0007821437717382e+01 + 2 -8.2018888113291979e+00 4.2353656629457461e+00 -4.0073270940910781e+00 + 3 9.1203773212580060e+01 -1.3765900530865244e+02 8.1977349479812418e+01 + 4 -4.8195100042546727e+01 -8.0451084249021534e+00 6.4747111681716376e+01 + 5 -6.2251242080533295e+01 2.2803637398534534e+01 -5.3285420895267421e+00 + 6 9.1265646559106216e+01 1.3743040689865262e+02 -3.9343488033831335e+01 + 7 -4.7432736093120091e+01 -5.1202947877496094e+01 8.4096202947719512e+00 + 8 2.2566883016909227e+02 1.6219571012359663e+02 5.7664673263129927e+01 + 9 -2.0799357954651114e+00 5.0308583175017674e+00 -7.5442843674616533e-01 + 10 -4.0472227269030174e+02 -4.7265020465440665e+02 -9.9994880868353093e+01 + 11 3.9893735247972799e+01 2.0808487532188158e+02 -1.3663466833430391e+02 + 12 6.2491147091194719e+01 7.0245646325825419e+01 1.9568453298435855e+02 + 13 2.9232948128895806e+01 6.7196393653186874e+01 1.4103425861049234e+02 + 14 7.2097046578806413e+01 -1.0032480603588586e+02 -3.5673090473056490e+01 + 15 -1.0059127788938771e+02 3.4055222675821568e+01 -1.0290895713652986e+02 + 16 -9.2256978542416007e+01 -1.2565565388894508e+02 -6.3113527034307076e+01 + 17 1.7537714042702783e+02 1.4401690395071046e+02 2.8249184624181567e+01 + 18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +run_energy: 786.199103735512 +run_stress: ! 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| + atom full + dihedral table +pre_commands: ! "" +post_commands: ! "" +input_file: in.fourmol +dihedral_style: table spline 3600 +dihedral_coeff: ! | + 1 ${input_dir}/harmonic_dihedral.txt HARMONIC_1 + 2 ${input_dir}/harmonic_dihedral.txt HARMONIC_2 + 3 ${input_dir}/harmonic_dihedral.txt HARMONIC_3 + 4 ${input_dir}/harmonic_dihedral.txt HARMONIC_4 + 5 ${input_dir}/harmonic_dihedral.txt HARMONIC_5 +extract: ! "" +natoms: 29 +init_energy: 789.17395865366 +init_stress: ! |- + -1.6167160198618581e+02 -7.4120077515581954e+01 2.3579167950176785e+02 -2.3490764576822448e+02 3.4342184840668585e+02 -1.5962456212434762e+02 +init_forces: ! |2 + 1 -2.1511698354927645e+01 4.0249060385771472e+01 -9.0013321064696271e+01 + 2 -8.1931699818042816e+00 4.2308633547530370e+00 -4.0030671970615401e+00 + 3 9.1213724085941266e+01 -1.3766351443388791e+02 8.1969246814730084e+01 + 4 -4.8202572709944334e+01 -8.0465316616826055e+00 6.4757081268568328e+01 + 5 -6.2252471687916213e+01 2.2804485237535822e+01 -5.3285277358374286e+00 + 6 9.1271091175285207e+01 1.3743691094855717e+02 -3.9344000146381845e+01 + 7 -4.7435622491834799e+01 -5.1206081227011012e+01 8.4101355534202042e+00 + 8 2.2568717307036252e+02 1.6221073791401761e+02 5.7667169771245945e+01 + 9 -2.0794865262354030e+00 5.0314964866185363e+00 -7.5468527912272698e-01 + 10 -4.0476567716026062e+02 -4.7270660864081441e+02 -9.9999223852109083e+01 + 11 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b/unittest/force-styles/tests/harmonic_dihedral.txt @@ -0,0 +1,3621 @@ +# UNITS: real Dihedral table + +HARMONIC_1 +N 720 RADIANS + +0 0.0 150.0 -0.0 +1 0.008726646259971648 149.98857713672933 2.6178609655925102 +2 0.017453292519943295 149.95431202643218 5.234924505375115 +3 0.02617993877991494 149.89721510659302 7.850393436441557 +4 0.03490658503988659 149.81730376948678 10.463471061618776 +5 0.04363323129985824 149.71460235688093 13.073361412148756 +6 0.05235987755982988 149.58914215262052 15.679269490147995 +7 0.061086523819801536 149.44096137309916 18.280401510772094 +8 0.06981317007977318 149.27010515561776 20.875965144009786 +9 0.07853981633974483 149.07662554463536 23.46516975603466 +10 0.08726646259971647 148.86058147591564 26.047226650039544 +11 0.09599310885968812 148.62203875857477 28.62134930648175 +12 0.10471975511965977 148.36107005503544 31.186753622663918 +13 0.11344640137963141 148.07775485889266 33.74265815157973 +14 0.12217304763960307 147.77217947069977 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