From e17e6e7a9d98ed8f9e8f761c1d758be7ce4cdac5 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 25 Sep 2024 17:58:22 -0400 Subject: [PATCH] restore dihedral test --- .../tests/dihedral-charmmfsw-coul_long.yaml | 98 ------------------- ...charmmfsh.yaml => dihedral-charmmfsw.yaml} | 1 + 2 files changed, 1 insertion(+), 98 deletions(-) delete mode 100644 unittest/force-styles/tests/dihedral-charmmfsw-coul_long.yaml rename unittest/force-styles/tests/{dihedral-charmmfsw-coul_charmmfsh.yaml => dihedral-charmmfsw.yaml} (99%) diff --git a/unittest/force-styles/tests/dihedral-charmmfsw-coul_long.yaml b/unittest/force-styles/tests/dihedral-charmmfsw-coul_long.yaml deleted file mode 100644 index 7471d01703..0000000000 --- a/unittest/force-styles/tests/dihedral-charmmfsw-coul_long.yaml +++ /dev/null @@ -1,98 +0,0 @@ ---- -lammps_version: 17 Apr 2024 -tags: generated -date_generated: Fri Jun 7 16:23:40 2024 -epsilon: 5e-12 -skip_tests: -prerequisites: ! | - atom full - dihedral charmmfsw - pair lj/charmmfsw/coul/long - kspace ewald -pre_commands: ! "" -post_commands: ! | - special_bonds charmm - pair_style lj/charmmfsw/coul/long 7.0 8.0 - pair_coeff * * 0.1 3.0 - 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 -dihedral_style: charmmfsw -dihedral_coeff: ! | - 1 75.0 2 160 0.5 - 2 45.0 4 120 1.0 - 3 56.0 0 110 0.0 - 4 23.0 1 180 0.5 - 5 19.0 3 90 1.0 -extract: ! "" -natoms: 29 -init_energy: 1317.959844120986 -init_stress: ! |2- - 1.1266474992363544e+02 -1.4270359924600985e+01 -9.8394389999034431e+01 -1.4122826669412839e+02 1.1178234052730829e+02 -5.8711817976295805e+01 -init_forces: ! |2 - 1 -8.4495823087185045e+00 -4.2093267311705702e+01 1.3127601096975565e+02 - 2 3.2955286246430603e+01 1.4197862367303932e+01 6.5737468396698198e+00 - 3 5.5379495674167998e+01 1.1132071223210043e+02 -3.9482412875033083e+02 - 4 -1.1858181316779913e+02 -2.8990527442440381e+01 1.2941802628776989e+02 - 5 -1.1725492019162079e+01 4.9957619825587676e+00 -3.0833481208284885e-02 - 6 1.0265333887870889e+02 2.6871874547968563e+01 1.1613264119135926e+02 - 7 -8.8669444103938488e+01 -2.3270351424100422e+01 3.3781558210189599e+00 - 8 -5.6033173544494232e+01 1.5086553258749724e+01 -6.4873650226542736e+01 - 9 -1.0305783201835528e+02 -4.1694415283402950e+00 3.5635076710354952e+01 - 10 -4.3800895211309843e+01 -1.5717189146372669e+02 1.3863857167187743e+02 - 11 -2.1612127645703450e+02 -3.3255620636228798e+02 1.4567907068057804e+02 - 12 7.0801896755869336e+01 -4.9080793932425259e+01 1.0551732324411901e+01 - 13 1.3070532642211209e+01 3.5439498581558277e+00 -1.7387037727207378e+01 - 14 2.1125526955379084e+02 4.1303923294612446e+02 -1.8185565171257250e+02 - 15 6.6273615987383451e+01 7.9487781984517156e+01 -9.6811594036094661e+01 - 16 7.8648715327068601e+01 3.2632780804105394e+01 5.6133424643389045e+00 - 17 1.6997670471627025e+01 -6.3564865442710733e+01 3.0643412719807134e+01 - 18 -2.9782217093586932e-01 9.0977876216714204e-01 5.3713429327160087e+00 - 19 -6.6315223000143964e-01 -1.7839727477482548e+00 -1.1513239800708586e+00 - 20 2.0674863286431353e-01 7.2059999679532930e-02 -1.6408287496352498e+00 - 21 -1.8073798905964571e+00 2.1168316232834064e-01 4.1082142847656966e+00 - 22 3.2816238237015610e-01 2.8407694001718581e-01 -1.6814470254759213e+00 - 23 7.0151519587332423e-01 3.9079005819215124e-01 -1.5341532061974170e+00 - 24 1.1307164354518966e+00 -2.5367929767337531e+00 1.5248610042874839e+00 - 25 -1.4493138048482663e+00 8.2285992018801579e-01 -1.7696224878524753e+00 - 26 -3.8764215782897815e-01 1.1220736742810804e+00 -7.9026410030298877e-01 - 27 -1.6517613920874896e-01 -2.6637900606557841e+00 7.6582304907420817e-01 - 28 -1.1637543282823337e-01 1.2457697274803017e+00 -4.7750942874139402e-01 - 29 9.2340647324242942e-01 1.6462984669571890e+00 -4.8198403955260793e-01 -run_energy: 1317.1311369402445 -run_stress: ! |2- - 1.1432070958868700e+02 -1.5600786121398151e+01 -9.8719923467288822e+01 -1.4093405614329879e+02 1.1435750690497653e+02 -5.7663186847584967e+01 -run_forces: ! |2 - 1 -8.0518901941899230e+00 -4.3096367090096322e+01 1.3313778139599958e+02 - 2 3.2013481991506723e+01 1.4077346397605854e+01 6.2522352366075085e+00 - 3 5.5810044522534213e+01 1.1281742601031006e+02 -3.9725644902356771e+02 - 4 -1.1794544358562118e+02 -2.8707833770490584e+01 1.2954158597198622e+02 - 5 -1.1838945174304827e+01 4.8504969435155152e+00 -1.1256430929176942e-01 - 6 1.0008131471340151e+02 2.3988695498148282e+01 1.1752209732799237e+02 - 7 -8.8605890744643219e+01 -2.3973375104438055e+01 3.5418409020883734e+00 - 8 -5.2308514081929204e+01 1.9010432786021454e+01 -6.6050455196203870e+01 - 9 -1.0293882135382280e+02 -3.5526976911569950e+00 3.5171689213174361e+01 - 10 -4.6209455515089303e+01 -1.5994970942668488e+02 1.3945177765533629e+02 - 11 -2.0733422054084303e+02 -3.1385034825718981e+02 1.3668559958848857e+02 - 12 7.1264960283730915e+01 -4.9640326359414779e+01 1.0687314258110199e+01 - 13 1.2743209574749716e+01 3.5012831066691179e+00 -1.6986768868030108e+01 - 14 2.0170735537873088e+02 3.9584168841694702e+02 -1.7312142652232615e+02 - 15 6.7008060372700498e+01 7.9875982479596885e+01 -9.7075109158087457e+01 - 16 8.0101160152015950e+01 3.3807719530525624e+01 5.7541986688502380e+00 - 17 1.6098998929351538e+01 -6.4721248656229804e+01 3.0611178795194018e+01 - 18 -2.9822135623464524e-01 9.0947655129928451e-01 5.3657226225040500e+00 - 19 -6.6526653675195813e-01 -1.7871810919897348e+00 -1.1480977567792316e+00 - 20 2.1028884230638495e-01 7.5822131484023461e-02 -1.6377040958987441e+00 - 21 -1.8053872424510746e+00 2.1708045024223613e-01 4.1012209567019573e+00 - 22 3.2722543009028110e-01 2.8074937789538984e-01 -1.6785706033402996e+00 - 23 7.0113324051430059e-01 3.8742198701747005e-01 -1.5306723636576418e+00 - 24 1.1285374821310161e+00 -2.5289449949122149e+00 1.5163247086300022e+00 - 25 -1.4473049896166936e+00 8.2044874733470075e-01 -1.7626433223928939e+00 - 26 -3.8678075096816217e-01 1.1184903887538962e+00 -7.8645933205507257e-01 - 27 -1.6232096948469099e-01 -2.6617496295624394e+00 7.5993032616360967e-01 - 28 -1.1760372999850954e-01 1.2449226724055906e+00 -4.7476190178894107e-01 - 29 9.2029585218534626e-01 1.6442985963932129e+00 -4.7881517440734922e-01 -... diff --git a/unittest/force-styles/tests/dihedral-charmmfsw-coul_charmmfsh.yaml b/unittest/force-styles/tests/dihedral-charmmfsw.yaml similarity index 99% rename from unittest/force-styles/tests/dihedral-charmmfsw-coul_charmmfsh.yaml rename to unittest/force-styles/tests/dihedral-charmmfsw.yaml index 362dc2bb93..6d2035acc5 100644 --- a/unittest/force-styles/tests/dihedral-charmmfsw-coul_charmmfsh.yaml +++ b/unittest/force-styles/tests/dihedral-charmmfsw.yaml @@ -2,6 +2,7 @@ lammps_version: 17 Feb 2022 date_generated: Fri Mar 18 22:18:02 2022 epsilon: 5.0e-12 +skip_tests: prerequisites: ! | atom full dihedral charmmfsw