From d97c9948cbbae910a9270f801c7dac9c8692a613 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 5 Jun 2022 11:57:37 -0400 Subject: [PATCH] add force test inputs for DIELECTRIC package styles --- unittest/force-styles/tests/data.dielectric | 223 ++++++++++++++++++ unittest/force-styles/tests/in.dielectric | 30 +++ .../tests/kspace-msm_dielectric.yaml | 90 +++++++ .../tests/kspace-pppm_dielectric.yaml | 89 +++++++ .../tests/kspace-pppm_disp_dielectric.yaml | 100 ++++++++ .../tests/mol-pair-coul_cut_dielectric.yaml | 92 ++++++++ .../tests/mol-pair-coul_long_dielectric.yaml | 92 ++++++++ .../mol-pair-lj_cut_coul_cut_dielectric.yaml | 94 ++++++++ ...mol-pair-lj_cut_coul_debye_dielectric.yaml | 94 ++++++++ .../mol-pair-lj_cut_coul_long_dielectric.yaml | 99 ++++++++ .../mol-pair-lj_cut_coul_msm_dielectric.yaml | 100 ++++++++ ...mol-pair-lj_long_coul_long_dielectric.yaml | 102 ++++++++ 12 files changed, 1205 insertions(+) create mode 100644 unittest/force-styles/tests/data.dielectric create mode 100644 unittest/force-styles/tests/in.dielectric create mode 100644 unittest/force-styles/tests/kspace-msm_dielectric.yaml create mode 100644 unittest/force-styles/tests/kspace-pppm_dielectric.yaml create mode 100644 unittest/force-styles/tests/kspace-pppm_disp_dielectric.yaml create mode 100644 unittest/force-styles/tests/mol-pair-coul_cut_dielectric.yaml create mode 100644 unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml create mode 100644 unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_dielectric.yaml create mode 100644 unittest/force-styles/tests/mol-pair-lj_cut_coul_debye_dielectric.yaml create mode 100644 unittest/force-styles/tests/mol-pair-lj_cut_coul_long_dielectric.yaml create mode 100644 unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_dielectric.yaml create mode 100644 unittest/force-styles/tests/mol-pair-lj_long_coul_long_dielectric.yaml diff --git a/unittest/force-styles/tests/data.dielectric b/unittest/force-styles/tests/data.dielectric new file mode 100644 index 0000000000..668a4292fb --- /dev/null +++ b/unittest/force-styles/tests/data.dielectric @@ -0,0 +1,223 @@ +LAMMPS data file via write_data, version 5 May 2020, timestep = 0 + +29 atoms +5 atom types +24 bonds +5 bond types +30 angles +4 angle types +31 dihedrals +5 dihedral types +2 impropers +2 improper types + + -6.024572 8.975428 xlo xhi + -7.692866 7.307134 ylo yhi + -8.086924 6.913076 zlo zhi + +Masses + +1 12.0107 +2 4.00794 +3 14.0067 +4 15.9994 +5 15.9994 + +Pair Coeffs # zero + +1 +2 +3 +4 +5 + +Bond Coeffs # zero + +1 1.5 +2 1.1 +3 1.3 +4 1.2 +5 1 + +Angle Coeffs # zero + +1 110.1 +2 111 +3 120 +4 108.5 + +Dihedral Coeffs # zero + +1 +2 +3 +4 +5 + +Improper Coeffs # zero + +1 +2 + +Atoms # dielectric + +10 2 1 7.0000000000000007e-02 2.0185283555536988e+00 -1.4283966846517357e+00 -9.6733527271133024e-01 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0 +11 2 2 8.9999999999999997e-02 1.7929780509347666e+00 -1.9871047540768743e+00 -1.8840626643185674e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0 +12 2 1 -2.7000000000000002e-01 3.0030247876861225e+00 -4.8923319967572748e-01 -1.6188658531537248e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0 +13 2 2 8.9999999999999997e-02 4.0447273787895934e+00 -9.0131998547446246e-01 -1.6384447268320836e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0 +14 2 2 8.9999999999999997e-02 2.6033152817257075e+00 -4.0789761505963579e-01 -2.6554413538823063e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0 + 2 1 2 3.1000000000000000e-01 3.0197083955402204e-01 2.9515239068888608e+00 -8.5689735572907566e-01 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0 + 3 1 1 -2.0000000000000000e-02 -6.9435377880558602e-01 1.2440473127136711e+00 -6.2233801468892025e-01 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0 + 4 1 2 8.9999999999999997e-02 -1.5771614164685133e+00 1.4915333140468066e+00 -1.2487126845040522e+00 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-1.9613581876744359e+00 -4.3556300596085160e+00 2.1101467673534788e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0 +28 6 2 4.2359999999999998e-01 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0 +29 6 2 4.2359999999999998e-01 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00 -0.0406403 0.572055 -0.819208 0.490491 45 57.5 57.5 0 0 0 0 + +Velocities + +1 7.7867804888392077e-04 5.8970331623292821e-04 -2.2179517633030531e-04 +2 2.7129529964126462e-03 4.6286427111164284e-03 3.5805549693846352e-03 +3 -1.2736791029204805e-03 1.6108674226414498e-03 -3.3618185901550799e-04 +4 -9.2828595122009308e-04 -1.2537885319521818e-03 -4.1204974953432108e-03 +5 -1.1800848061603740e-03 7.5424401975844038e-04 6.9023177964912290e-05 +6 -3.0914004879905335e-04 1.2755385764678133e-03 7.9574303350202582e-04 +7 -1.1037894966874103e-04 -7.6764845099077425e-04 -7.7217630460203659e-04 +8 3.9060281273221989e-04 -8.1444231918053418e-04 1.5134641148324972e-04 +9 1.2475530960659720e-03 -2.6608454451432528e-03 1.1117602907112732e-03 +10 4.5008983776042893e-04 4.9530197647538077e-04 -2.3336234361093645e-04 +11 -3.6977669078869707e-04 -1.5289071951960539e-03 -2.9176389881837113e-03 +12 1.0850834530183159e-03 -6.4965897903201833e-04 -1.2971152622619948e-03 +13 4.0754559196230639e-03 3.5043502394946119e-03 -7.8324487687854666e-04 +14 -1.3837220448746613e-04 -4.0656048637594394e-03 -3.9333461173944500e-03 +15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03 +16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03 +17 6.5692180538157174e-04 3.6635779995305095e-04 8.3495414466050911e-04 +18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04 +19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03 +20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03 +21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04 +22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03 +23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03 +24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04 +25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03 +26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-03 +27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04 +28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03 +29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03 + +Bonds + +1 5 1 2 +2 3 1 3 +3 2 3 4 +4 2 3 5 +5 1 3 6 +6 3 6 8 +7 4 6 7 +8 5 8 9 +9 3 8 10 +10 2 10 11 +11 1 10 12 +12 1 10 16 +13 2 12 13 +14 2 12 14 +15 2 12 15 +16 4 16 17 +17 5 18 19 +18 5 18 20 +19 5 21 22 +20 5 21 23 +21 5 24 25 +22 5 24 26 +23 5 27 28 +24 5 27 29 + +Angles + +1 4 2 1 3 +2 4 1 3 5 +3 4 1 3 4 +4 4 1 3 6 +5 4 4 3 5 +6 2 5 3 6 +7 2 4 3 6 +8 3 3 6 7 +9 3 3 6 8 +10 3 7 6 8 +11 2 6 8 9 +12 2 9 8 10 +13 3 6 8 10 +14 2 8 10 11 +15 3 8 10 16 +16 2 11 10 12 +17 1 12 10 16 +18 1 8 10 12 +19 2 11 10 16 +20 2 10 12 15 +21 2 10 12 14 +22 2 10 12 13 +23 4 13 12 15 +24 4 13 12 14 +25 4 14 12 15 +26 4 10 16 17 +27 1 19 18 20 +28 1 22 21 23 +29 1 25 24 26 +30 1 28 27 29 + +Dihedrals + +1 2 2 1 3 6 +2 2 2 1 3 4 +3 3 2 1 3 5 +4 1 1 3 6 8 +5 1 1 3 6 7 +6 5 4 3 6 8 +7 5 4 3 6 7 +8 5 5 3 6 8 +9 5 5 3 6 7 +10 4 3 6 8 9 +11 3 3 6 8 10 +12 3 7 6 8 9 +13 4 7 6 8 10 +14 2 6 8 10 12 +15 2 6 8 10 16 +16 2 6 8 10 11 +17 2 9 8 10 12 +18 4 9 8 10 16 +19 5 9 8 10 11 +20 5 8 10 12 13 +21 1 8 10 12 14 +22 5 8 10 12 15 +23 4 8 10 16 17 +24 5 11 10 12 13 +25 5 11 10 12 14 +26 5 11 10 12 15 +27 2 11 10 16 17 +28 2 12 10 16 17 +29 5 16 10 12 13 +30 5 16 10 12 14 +31 5 16 10 12 15 + +Impropers + +1 1 6 3 8 7 +2 2 8 6 10 9 diff --git a/unittest/force-styles/tests/in.dielectric b/unittest/force-styles/tests/in.dielectric new file mode 100644 index 0000000000..1df2f6b785 --- /dev/null +++ b/unittest/force-styles/tests/in.dielectric @@ -0,0 +1,30 @@ +variable newton_pair index on +variable newton_bond index on +variable bond_factor index 0.10 +variable angle_factor index 0.25 +variable dihedral_factor index 0.50 +variable units index real +variable input_dir index . +variable data_file index ${input_dir}/data.dielectric +variable pair_style index 'zero 8.0' +variable bond_style index zero +variable angle_style index zero +variable dihedral_style index zero +variable improper_style index zero +variable t_target index 100.0 + +atom_style dielectric +atom_modify map array +neigh_modify delay 2 every 2 check no +units ${units} +timestep 0.1 +newton ${newton_pair} ${newton_bond} +special_bonds lj/coul ${bond_factor} ${angle_factor} ${dihedral_factor} + +pair_style ${pair_style} +bond_style ${bond_style} +angle_style ${angle_style} +dihedral_style ${dihedral_style} +improper_style ${improper_style} + +read_data ${data_file} diff --git a/unittest/force-styles/tests/kspace-msm_dielectric.yaml b/unittest/force-styles/tests/kspace-msm_dielectric.yaml new file mode 100644 index 0000000000..1c23e9ceef --- /dev/null +++ b/unittest/force-styles/tests/kspace-msm_dielectric.yaml @@ -0,0 +1,90 @@ +--- +lammps_version: 10 Feb 2021 +tags: slow +date_generated: Fri Feb 26 23:09:26 2021 +epsilon: 5e-11 +prerequisites: ! | + atom dielectric + pair coul/msm/dielectric + kspace msm/dielectric +pre_commands: ! "" +post_commands: ! | + pair_modify compute no + kspace_style msm/dielectric 1.0e-4 + kspace_modify cutoff/adjust no + kspace_modify pressure/scalar no # required for OPENMP with msm +input_file: in.dielectric +pair_style: coul/msm/dielectric 12.0 +pair_coeff: ! | + * * +extract: ! "" +natoms: 29 +init_vdwl: 0 +init_coul: 0 +init_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +init_forces: ! |2 + 1 -1.2431042274554520e-01 1.9802439635164294e-02 -1.2934560805652109e-01 + 2 2.8269278524385981e-02 -3.4942207920179560e-02 1.0640770297542697e-01 + 3 -8.1680189465386487e-03 -4.8785986221933948e-04 -5.6695928705039408e-03 + 4 4.7243507011203875e-02 5.7225810677036214e-03 2.2981157415777751e-02 + 5 4.3987668885808254e-02 2.8248082526437083e-03 1.9808257579061947e-02 + 6 8.8800593109410506e-02 3.0616972893154053e-02 1.7757857593900081e-01 + 7 -5.0486939698542926e-02 -4.9269456481661235e-02 -1.4635709147687803e-01 + 8 1.6854633689262176e-02 -5.3889877013588897e-02 -1.8285642394974652e-01 + 9 -1.8208650616643934e-02 2.4182790534936032e-02 9.4524210516868185e-02 + 10 -2.0672900504789076e-02 1.6267660397450753e-02 3.1642325617085749e-02 + 11 -2.6077347154308362e-02 2.5698647975433354e-02 3.9926142487441321e-02 + 12 1.3654719159291959e-01 -4.6387879848293581e-02 -1.2630362459819144e-01 + 13 -5.8109748793923867e-02 2.0198435165201065e-02 4.3686597342588833e-02 + 14 -4.1188291677340401e-02 1.5483839448333378e-02 3.3581503274580475e-02 + 15 -4.1921005103050787e-02 4.6161233544482179e-03 4.0635456166781297e-02 + 16 -2.2170937444674826e-01 1.5851926934095659e-01 1.9868545500611781e-01 + 17 1.6534628352924507e-01 -1.4039310969049748e-01 -1.0077971131805565e-01 + 18 2.9446307550914391e-01 2.1107871134197267e-01 -2.3822295188757561e-01 + 19 -1.1497979411501752e-01 -9.8017275380857638e-02 6.3040972959571770e-02 + 20 -1.7622648355130471e-01 -1.3725908418675883e-01 1.0944379079200225e-01 + 21 3.8912194870992411e-01 -1.8828921633907061e-01 -2.4484558396330772e-01 + 22 -2.1179780459421113e-01 1.1630259668318758e-01 5.7538328830163223e-02 + 23 -1.5378773433013196e-01 8.2471585685037790e-02 8.8670855699777451e-02 + 24 2.1889058460877792e-01 1.9224905198267170e-01 2.0132393658378891e-01 + 25 -4.8606884549553260e-02 -7.5467587141116996e-02 -5.3747830520043643e-02 + 26 -1.4967846816434563e-01 -1.1230654336245335e-01 -1.1936419612620909e-01 + 27 -3.3273527730870717e-01 2.9848870486028883e-02 -1.1257620438329453e-01 + 28 2.1291483938325045e-01 -4.0520384302646095e-02 8.8122927793408815e-02 + 29 1.5537778047382528e-01 2.1826593660998664e-02 4.1685376599454566e-02 +run_vdwl: 0 +run_coul: 0 +run_stress: ! 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| + atom dielectric + pair coul/long/dielectric + kspace pppm/dielectric +pre_commands: ! "" +post_commands: ! | + pair_modify compute no + kspace_style pppm/dielectric 1.0e-6 + kspace_modify gewald 0.3 +input_file: in.dielectric +pair_style: coul/long/dielectric 8.0 +pair_coeff: ! | + * * +extract: ! 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| + atom dielectric + pair lj/long/coul/long/dielectric + kspace pppm/disp/dielectric +pre_commands: ! "" +post_commands: ! | + pair_modify compute no + kspace_style pppm/disp/dielectric 1.0e-5 + kspace_modify gewald 0.3 + kspace_modify force/disp/real 0.001 + kspace_modify force/disp/kspace 0.005 +input_file: in.dielectric +pair_style: lj/long/coul/long/dielectric long long 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: 0 +init_coul: 0 +init_stress: ! |2- + 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 +init_forces: ! |2 + 1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 3 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 4 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 5 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 6 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 7 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 8 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 9 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 10 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 11 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 12 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 + 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_vdwl: 0 +run_coul: 0 +run_stress: ! 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| + atom dielectric + pair coul/cut/dielectric +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic +input_file: in.dielectric +pair_style: coul/cut/dielectric 8.0 +pair_coeff: ! | + 1 1 + 2 2 7.0 + 2 3 7.5 + 3 3 + 4 4 8.0 + 5 5 +extract: ! | + cut_coul 2 +natoms: 29 +init_vdwl: 0 +init_coul: -1.6270720580997668 +init_stress: ! |- + -3.5713714207793740e-01 -2.8078935505683300e-01 -9.8914556096499673e-01 -7.2262043240913010e-02 -1.2264220430160128e-01 4.5748472823212968e-02 +init_forces: ! |2 + 1 3.8969278764694713e-02 -1.0246334132546393e-03 7.4206330179761026e-03 + 2 -2.1134174221232802e-03 -6.0261871118319515e-02 -2.3235613173165380e-02 + 3 -2.6973608856894799e-04 -1.5002594313647160e-03 5.2813178596309521e-04 + 4 8.9662063621354137e-04 1.7643306885217823e-04 -5.3680195131562483e-03 + 5 -6.9342562701838577e-03 1.2264882646071867e-02 -1.3569098786614022e-03 + 6 3.5060698792442190e-02 -6.5188020878109099e-02 -5.1711194849922065e-02 + 7 -5.7191356035078871e-03 1.3045634164130269e-02 6.7754689993642384e-02 + 8 -2.9718083669643798e-02 7.2727093180817270e-02 4.2243873275634086e-02 + 9 3.1789583921195103e-02 -9.8651998343020422e-02 2.8717723394066582e-02 + 10 -5.1067808250566862e-03 7.3934394012401834e-03 -3.5334581341062892e-03 + 11 -1.6844266093789088e-02 2.2293015808582266e-02 -7.1243259593589334e-03 + 12 5.7572504009300952e-02 -1.3308179061057249e-02 2.2098332489433652e-02 + 13 -5.3720613841083276e-03 4.3657854099130224e-03 1.8555178030664056e-03 + 14 -2.1973243711431761e-02 1.0322839978677868e-02 3.4951863342062546e-03 + 15 5.9415991161152664e-03 -2.4292551695784346e-04 -1.8703461283733593e-02 + 16 -1.8288281884380322e-02 -6.3875839946378118e-03 4.8674090580776146e-02 + 17 -4.2213783031065884e-02 8.9535611157287601e-02 -1.2129715116075911e-01 + 18 -5.8126235563822183e-03 1.8205768400956471e-01 -1.6618574733715125e-01 + 19 3.1593965218707880e-02 -2.5150637821907903e-02 1.3136720115037517e-01 + 20 -5.6272372172188848e-02 -6.7250121511075012e-02 9.3456324515715367e-02 + 21 6.9952408748007414e-02 2.8056259338065222e-02 -1.7811685153312032e-01 + 22 2.4999207017236989e-02 -1.6635890602519493e-02 1.1474919942476801e-01 + 23 -7.7177080204682058e-02 -6.7734866104500482e-02 7.1667456048558287e-02 + 24 -2.6517940754153507e-02 2.0371901343696727e-01 -1.0477951882351583e-01 + 25 5.5476284150380126e-02 -7.1938288352785110e-02 6.7995800159027120e-02 + 26 -3.9355505454990239e-02 -1.4888664391188711e-01 -2.0141260355940084e-02 + 27 -6.4051467101888859e-02 1.8163546376478723e-01 -6.5777131190689814e-02 + 28 9.3967890617017130e-02 -7.7834513810279476e-02 6.4029117642704053e-02 + 29 -2.2480005763165722e-02 -1.0559672149328110e-01 1.2773655773676701e-03 +run_vdwl: 0 +run_coul: -1.6279844338440619 +run_stress: ! 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| + atom dielectric + pair coul/long/dielectric + kspace ewald +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 0 + kspace_style pppm/dielectric 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify compute no +input_file: in.dielectric +pair_style: coul/long/dielectric 8.0 +pair_coeff: ! | + * * +extract: ! | + cut_coul 0 +natoms: 29 +init_vdwl: 0 +init_coul: -12.764472354523122 +init_stress: ! |- + -3.9632067580868002e-01 -7.4621041481496886e-01 -6.7722223884919353e-01 7.7680371362448097e-02 -1.1370103909189347e-01 1.6768462396072983e-01 +init_forces: ! |2 + 1 4.7216130618938403e-02 -6.7379228277100007e-03 5.4163685229554597e-03 + 2 -4.2146678546406743e-03 -5.0250115389891298e-02 -2.2990080600894351e-02 + 3 2.3815186365223345e-04 -1.4584917775814455e-03 2.6171504750286073e-04 + 4 -1.4120085324675260e-03 3.1206965161445250e-04 -4.1985587336587334e-03 + 5 -9.4009895378253348e-03 1.1543828684121571e-02 -1.2119339814404971e-03 + 6 2.6074215865186441e-02 -6.7536922961656559e-02 -4.4632463753853185e-02 + 7 -1.4474939035446844e-03 1.5503216535233014e-02 6.6443888592924549e-02 + 8 -2.7280614910609551e-02 7.8874350515755282e-02 4.1190622423608582e-02 + 9 2.8273382924928241e-02 -1.0106644187171693e-01 2.4634444823431342e-02 + 10 -4.2240244789892092e-03 6.1439366615400120e-03 -4.0929831031492206e-03 + 11 -1.5670159784483308e-02 1.7869992676002724e-02 -9.8070146167755709e-03 + 12 4.9753741827908392e-02 -8.3893422785020957e-03 2.4853460357152194e-02 + 13 -1.2816799646996524e-03 -1.3729778216013886e-04 -3.0924001038008346e-03 + 14 -1.8339346331904947e-02 6.2020402043471761e-03 -1.6704204620636525e-03 + 15 6.1621334837421646e-03 -3.4809737560748907e-03 -1.7581719741800277e-02 + 16 -1.2790561123219617e-02 -8.8970511663584214e-03 3.3390915115038985e-02 + 17 -4.2110303204600845e-02 1.0729722794776389e-01 -1.1547625477433053e-01 + 18 6.4884833814997161e-03 8.3475732027143201e-02 -1.3709852676515291e-01 + 19 3.4613441518584455e-02 -1.2545843863972244e-02 9.5705648911045729e-02 + 20 -5.0604358937625646e-02 -6.9213884023417799e-02 7.1664578329557443e-02 + 21 3.2893584500488030e-02 7.5435023650051253e-02 -1.5488649802563570e-01 + 22 3.1625598143495283e-02 -9.4772038588418171e-03 1.0287417716029769e-01 + 23 -7.1685695205557426e-02 -5.9047683599520485e-02 6.0573488487053961e-02 + 24 -2.7269012369860089e-02 1.5933456948396091e-01 -8.6431803525476511e-02 + 25 5.3080163951159935e-02 -5.1026643004111673e-02 5.9321171853215879e-02 + 26 -3.5411171923804524e-02 -1.1257198482763967e-01 1.7158644812652203e-02 + 27 -3.5148779688420090e-02 1.7448840062595766e-01 -6.3977928284978947e-02 + 28 7.5292449042291820e-02 -7.3605839335243672e-02 6.1654321670322310e-02 + 29 -3.3420609369621941e-02 -1.0103674633909202e-01 2.0051403662517181e-03 +run_vdwl: 0 +run_coul: -12.773824418380013 +run_stress: ! 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| + atom dielectric + pair lj/cut/coul/cut/dielectric +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic +input_file: in.dielectric +pair_style: lj/cut/coul/cut/dielectric 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 2 +natoms: 29 +init_vdwl: 749.2372261744107 +init_coul: -2.2172971529979915 +init_stress: ! |2- + 2.1789032040011703e+03 2.1980296226965111e+03 4.6641320003755554e+03 -7.5962362887040160e+02 2.4590035446162030e+01 6.6652510597035143e+02 +init_forces: ! |2 + 1 -2.3294420995765872e+01 2.6994465150249829e+02 3.3273569913923376e+02 + 2 1.5829093411789319e+02 1.3021228374705882e+02 -1.8632945386356391e+02 + 3 -1.3528930717680649e+02 -3.8704463376732781e+02 -1.4568925612931545e+02 + 4 -7.8702130499372025e+00 2.1352282956040529e+00 -5.6008212380423972e+00 + 5 -2.5246099829977968e+00 -4.0398861854152157e+00 1.2151347148105136e+01 + 6 -8.3187159492168303e+02 9.6387646547301028e+02 1.1508584380475938e+03 + 7 5.8197696930560916e+01 -3.3607709058635970e+02 -1.7178948459687756e+03 + 8 1.4448420837926491e+02 -1.0920203343172346e+02 3.9994818672657021e+02 + 9 7.9188734867030234e+01 8.5174357785743453e+01 3.5035047470796894e+02 + 10 5.3118364541024414e+02 -6.1040251502641911e+02 -1.8356226038445442e+02 + 11 -2.3702102237609441e+00 -5.8881381286755046e+00 -9.6684629648574223e+00 + 12 1.7584727701368713e+01 1.0619811335621414e+01 -7.9033414578991836e+00 + 13 8.0919919905611462e+00 -3.2100099724374105e+00 -1.4911554671749166e-01 + 14 -3.4066383520829762e+00 6.9414041196824527e-01 -8.7509858912485736e+00 + 15 -2.0070909472290605e-01 8.4817754715280760e+00 2.9963654510440163e+00 + 16 4.6324502643372762e+02 -3.3088369250762952e+02 -1.1892543434700769e+03 + 17 -4.5338399021972424e+02 3.1564818799492878e+02 1.2057072634902349e+03 + 18 3.3072958725370257e-03 8.2686831829560201e-02 -1.4141521125196704e-01 + 19 2.8604992254538920e-02 -2.9760063761604783e-02 8.1551496941216009e-02 + 20 -5.7473373620847701e-02 -4.3293835503472253e-02 6.1559884836961974e-02 + 21 -7.1533123312253977e+01 -8.1624660728545265e+01 2.2571152938303931e+02 + 22 -1.0805810833805909e+02 -2.6156296398729360e+01 -1.6946328563103364e+02 + 23 1.7956661108786219e+02 1.0775461836960672e+02 -5.6231347196777250e+01 + 24 3.6549719314977544e+01 -2.1164458017178578e+02 1.1221001792284775e+02 + 25 -1.4845269285608160e+02 2.3853075761507686e+01 -1.2478778352905718e+02 + 26 1.1187720607678698e+02 1.8776883996072669e+02 1.2608666569451243e+01 + 27 5.1760890406149173e+01 -2.2686143761501393e+02 9.0772192790296970e+01 + 28 -1.8032886976019998e+02 7.7442061025399042e+01 -1.2199865251972031e+02 + 29 1.2858865665314352e+02 1.4941984445229608e+02 3.1232078244627552e+01 +run_vdwl: 719.44587524952 +run_coul: -2.2156577114907288 +run_stress: ! |2- + 2.1325416834918383e+03 2.1539109583465283e+03 4.3964021132751004e+03 -7.3878863946661454e+02 4.1585230190522324e+01 6.2788446408022423e+02 +run_forces: ! |2 + 1 -2.0260531945942390e+01 2.6686052784824216e+02 3.2359555221463933e+02 + 2 1.5299170088950251e+02 1.2592759290531079e+02 -1.7964598236552865e+02 + 3 -1.3353652546744053e+02 -3.7923887988987889e+02 -1.4291784973467520e+02 + 4 -7.8366134413829167e+00 2.1278676749016574e+00 -5.5898964498857575e+00 + 5 -2.5083849923250998e+00 -4.0127357710352936e+00 1.2102205856980632e+01 + 6 -8.0678115807491940e+02 9.2159344278175081e+02 1.0270338070680652e+03 + 7 5.5774821869383985e+01 -3.1116354949021957e+02 -1.5746388509464987e+03 + 8 1.3450247100958674e+02 -1.0057564707041412e+02 3.8856072474495988e+02 + 9 7.6778366139449773e+01 8.2402096078376459e+01 3.3947310197189785e+02 + 10 5.2127425711986564e+02 -5.9919256607524210e+02 -1.8126358126146789e+02 + 11 -2.3745570695588514e+00 -5.8420113503689626e+00 -9.6144372700712744e+00 + 12 1.7561596538345590e+01 1.0613629921463042e+01 -8.0380519653323432e+00 + 13 8.0463786768562393e+00 -3.1758448802098900e+00 -1.4639227060120361e-01 + 14 -3.3631175476919397e+00 6.7273297662876730e-01 -8.6347855481869367e+00 + 15 -2.1870412343489970e-01 8.4996404155266809e+00 3.0200752195358778e+00 + 16 4.3474681500958587e+02 -3.1171887586280798e+02 -1.1134782385329556e+03 + 17 -4.2474141573690059e+02 2.9626134493601728e+02 1.1301272573072270e+03 + 18 2.3957635585246796e-03 8.2179961919637348e-02 -1.4027398223080798e-01 + 19 2.9208053090156599e-02 -2.9501819183915645e-02 8.1689680344238264e-02 + 20 -5.7220460440298312e-02 -4.3001732145308877e-02 6.0510559051407189e-02 + 21 -7.0458687750660417e+01 -7.9760026051817491e+01 2.2153033839205426e+02 + 22 -1.0635855668802422e+02 -2.5911971552561749e+01 -1.6634329153246696e+02 + 23 1.7679254926455948e+02 1.0564570331429090e+02 -5.5170062168300589e+01 + 24 3.8163687795543481e+01 -2.1006067497259926e+02 1.1263531873125325e+02 + 25 -1.4912806388007252e+02 2.3708523203496121e+01 -1.2542451072068255e+02 + 26 1.1093856575901825e+02 1.8632954460481537e+02 1.2820023616217650e+01 + 27 5.0752788066788099e+01 -2.2277623008397296e+02 8.8532781226689110e+01 + 28 -1.7686116000861398e+02 7.5939433036194600e+01 -1.1943685874340260e+02 + 29 1.2612909523227358e+02 1.4683725694352310e+02 3.0909676903371725e+01 +... diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye_dielectric.yaml new file mode 100644 index 0000000000..315db0feb8 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye_dielectric.yaml @@ -0,0 +1,94 @@ +--- +lammps_version: 2 Jun 2022 +date_generated: Sun Jun 5 11:47:57 2022 +epsilon: 5e-14 +skip_tests: single +prerequisites: ! | + atom dielectric + pair lj/cut/coul/debye/dielectric +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic +input_file: in.dielectric +pair_style: lj/cut/coul/debye/dielectric 1.4 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 2 +natoms: 29 +init_vdwl: 749.2372261744107 +init_coul: -0.453841549211297 +init_stress: ! |2- + 2.1790427913732965e+03 2.1985670170467010e+03 4.6649940254471439e+03 -7.5966840185927333e+02 2.4669592772539595e+01 6.6656386736058641e+02 +init_forces: ! |2 + 1 -2.3307229383266996e+01 2.6995776712265945e+02 3.3270161124718533e+02 + 2 1.5826349417165275e+02 1.3023112365488237e+02 -1.8627245039605054e+02 + 3 -1.3528920299182568e+02 -3.8704416579257901e+02 -1.4569003546603216e+02 + 4 -7.8705167734825743e+00 2.1360802287231948e+00 -5.5950662047806370e+00 + 5 -2.5184199182855949e+00 -4.0470424000266414e+00 1.2152507070255092e+01 + 6 -8.3188786389030179e+02 9.6391346618050454e+02 1.1508688957029192e+03 + 7 5.8200148523680333e+01 -3.3607938488629367e+02 -1.7179240970492883e+03 + 8 1.4450698429825641e+02 -1.0924757120516352e+02 3.9994374941876833e+02 + 9 7.9160005637673436e+01 8.5239895625877139e+01 3.5029842997040635e+02 + 10 5.3118609348470829e+02 -6.1040512321217750e+02 -1.8355942011460579e+02 + 11 -2.3569977435584697e+00 -5.9034417556285979e+00 -9.6617506857129154e+00 + 12 1.7536760274894299e+01 1.0631770975177549e+01 -7.9244108105262008e+00 + 13 8.0955062655249499e+00 -3.2075936227945925e+00 -1.4968728644508020e-01 + 14 -3.3898246634555722e+00 6.8826494283852357e-01 -8.7473430931886238e+00 + 15 -2.0401444076167513e-01 8.4808618305012260e+00 3.0091548053886652e+00 + 16 4.6325009608594650e+02 -3.3087110571702283e+02 -1.1892587958422396e+03 + 17 -4.5333769606790270e+02 3.1555453542829514e+02 1.2057891726204259e+03 + 18 -1.3113356669009686e-02 5.3131278982315577e-03 -9.5860868041130490e-02 + 19 4.3525843582272412e-02 1.9995856639011361e-02 7.7707035394659715e-02 + 20 -5.2113674347746657e-02 -6.0608531147807121e-02 5.6096715697675971e-02 + 21 -7.1530407752515174e+01 -8.1569801762038779e+01 2.2576552522303697e+02 + 22 -1.0805303335873785e+02 -2.6191724256507918e+01 -1.6949164491804905e+02 + 23 1.7957302207638850e+02 1.0777356501993265e+02 -5.6262495822096504e+01 + 24 3.6564206093359850e+01 -2.1169726524452702e+02 1.1211488320681585e+02 + 25 -1.4845227161458564e+02 2.3877504212907702e+01 -1.2479697980238090e+02 + 26 1.1187424375349835e+02 1.8780793870533472e+02 1.2656882652872108e+01 + 27 5.1790732915559545e+01 -2.2692432382662844e+02 9.0802827722164437e+01 + 28 -1.8034484450981202e+02 7.7484602679937353e+01 -1.2201795083491248e+02 + 29 1.2856273071478316e+02 1.4944646662042760e+02 3.1210545803020260e+01 +run_vdwl: 719.4454512585348 +run_coul: -0.4523971147564384 +run_stress: ! |2- + 2.1326803704001968e+03 2.1544484333864548e+03 4.3972604349685107e+03 -7.3883319891582300e+02 4.1663288995722283e+01 6.2792362669843919e+02 +run_forces: ! |2 + 1 -2.0274215780045068e+01 2.6687309856417181e+02 3.2356233345725616e+02 + 2 1.5296509276086525e+02 1.2594701888239302e+02 -1.7958977746082800e+02 + 3 -1.3353643631635472e+02 -3.7923844065251456e+02 -1.4291860232396260e+02 + 4 -7.8368980095852718e+00 2.1286998947899294e+00 -5.5841216601346861e+00 + 5 -2.5021799738629498e+00 -4.0199000851740845e+00 1.2103336843159406e+01 + 6 -8.0679620992595130e+02 9.2162924992589410e+02 1.0270430648975223e+03 + 7 5.5777145289063597e+01 -3.1116547648946266e+02 -1.5746658117291358e+03 + 8 1.3452311370572608e+02 -1.0062025667445165e+02 3.8855428217701109e+02 + 9 7.6749746718599738e+01 8.2468560441180088e+01 3.3942206100249609e+02 + 10 5.2127731447063013e+02 -5.9919582177169445e+02 -1.8126092419658201e+02 + 11 -2.3613071952349962e+00 -5.8573604096643779e+00 -9.6076657998819268e+00 + 12 1.7513584089234918e+01 1.0625571456230279e+01 -8.0592569119630237e+00 + 13 8.0499029240931463e+00 -3.1734415316582258e+00 -1.4691186863163586e-01 + 14 -3.3461929782909734e+00 6.6684808204240642e-01 -8.6311436240637995e+00 + 15 -2.2200687594519991e-01 8.4987958613698300e+00 3.0329455695240206e+00 + 16 4.3475136279816752e+02 -3.1170569899728304e+02 -1.1134813344481831e+03 + 17 -4.2469445455853696e+02 2.9616683900897686e+02 1.1302079682990006e+03 + 18 -1.3816225489295706e-02 4.6132773611968093e-03 -9.5323836776079224e-02 + 19 4.3938286513256979e-02 2.0362929121195743e-02 7.7856493572922972e-02 + 20 -5.1823687432405743e-02 -6.0248245707817220e-02 5.5421713397408374e-02 + 21 -7.0456025865681681e+01 -7.9704697867238963e+01 2.2158319609453224e+02 + 22 -1.0635311845831943e+02 -2.5947600542003087e+01 -1.6637083364626670e+02 + 23 1.7679870227105656e+02 1.0566436179726887e+02 -5.5200949899583676e+01 + 24 3.8178905279222960e+01 -2.1011241318436174e+02 1.1254026226327932e+02 + 25 -1.4912778580774369e+02 2.3732897083805831e+01 -1.2543383916324633e+02 + 26 1.1093504102721595e+02 1.8636769273807451e+02 1.2868342316903263e+01 + 27 5.0781894030947456e+01 -2.2283867869321264e+02 8.8562633418380500e+01 + 28 -1.7687618782159447e+02 7.5981595077790985e+01 -1.1945539475239681e+02 + 29 1.2610291582873170e+02 1.4686383012395589e+02 3.0888186775600918e+01 +... diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_dielectric.yaml new file mode 100644 index 0000000000..6ef5d2c9bf --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_dielectric.yaml @@ -0,0 +1,99 @@ +--- +lammps_version: 2 Jun 2022 +date_generated: Sun Jun 5 11:47:57 2022 +epsilon: 7.5e-14 +skip_tests: single +prerequisites: ! | + atom dielectric + pair lj/cut/coul/long/dielectric + kspace pppm/dielectric +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 0 + kspace_style pppm/dielectric 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify compute no +input_file: in.dielectric +pair_style: lj/cut/coul/long/dielectric 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: 749.2372261744107 +init_coul: -12.764472354523122 +init_stress: ! |2- + 2.1789893904390310e+03 2.1981494802837110e+03 4.6647221131957231e+03 -7.5948778921182122e+02 2.4637691722063732e+01 6.6668830146141090e+02 +init_forces: ! |2 + 1 -2.3286174143911666e+01 2.6993893821308376e+02 3.3273369487473877e+02 + 2 1.5828133163638449e+02 1.3019983831997891e+02 -1.8631981366975234e+02 + 3 -1.3528879928885425e+02 -3.8704459199967403e+02 -1.4568952254605387e+02 + 4 -7.8725216791058870e+00 2.1353639321868152e+00 -5.5996517772628991e+00 + 5 -2.5270767162654368e+00 -4.0406072393771648e+00 1.2151492124002358e+01 + 6 -8.3188058140461067e+02 9.6387411657092673e+02 1.1508655167786897e+03 + 7 5.8201968572260881e+01 -3.3607463300398842e+02 -1.7178961567701756e+03 + 8 1.4448664584802395e+02 -1.0919588617438859e+02 3.9994713347571820e+02 + 9 7.9185218666033961e+01 8.5171943342214746e+01 3.5034639142939841e+02 + 10 5.3118452816659021e+02 -6.1040376452915882e+02 -1.8356281990942350e+02 + 11 -2.3686858863416718e+00 -5.8898940148828860e+00 -9.6688794102782225e+00 + 12 1.7576908939187316e+01 1.0624730172403968e+01 -7.9005863300314649e+00 + 13 8.0973592781065875e+00 -3.2099461247138898e+00 -1.5205639881767744e-01 + 14 -3.4036114754537570e+00 6.9256385245422691e-01 -8.7523895067458426e+00 + 15 -1.9838785840233089e-01 8.4811355785451372e+00 2.9955798222422607e+00 + 16 4.6325052415448880e+02 -3.3088620197480122e+02 -1.1892696266455432e+03 + 17 -4.5338533090954508e+02 3.1565027690770086e+02 1.2057268653196707e+03 + 18 -1.2374146488658828e-02 5.0073709534213147e-02 -1.0609803461877558e-01 + 19 3.4932595239086491e-02 -1.2784321837371430e-02 9.7438148237622133e-02 + 20 -5.1599514088180191e-02 -7.0224727471959861e-02 7.2026471068359882e-02 + 21 -7.1533268155859403e+01 -8.1540291838802247e+01 2.2574083245066171e+02 + 22 -1.0805678212180881e+02 -2.6203276757695246e+01 -1.6947625431323814e+02 + 23 1.7957295281239053e+02 1.0776197954082497e+02 -5.6245239243178951e+01 + 24 3.6564154580825573e+01 -2.1165664059104685e+02 1.1209665698612777e+02 + 25 -1.4846188055766945e+02 2.3856102627263009e+01 -1.2479708577213631e+02 + 26 1.1187593553490971e+02 1.8778526224944696e+02 1.2667301882978261e+01 + 27 5.1775264052639614e+01 -2.2688020067687808e+02 9.0785175512774316e+01 + 28 -1.8033786288346332e+02 7.7460473243543007e+01 -1.2200797020049461e+02 + 29 1.2857721190478765e+02 1.4942614571460948e+02 3.1218045251443211e+01 +run_vdwl: 719.4456726924075 +run_coul: -12.7353804433069 +run_stress: ! |2- + 2.1326275178321880e+03 2.1540307377181516e+03 4.3969906672108054e+03 -7.3865275316899033e+02 4.1632604721737273e+01 6.2804753817408118e+02 +run_forces: ! |2 + 1 -2.0252579201775298e+01 2.6685458181413577e+02 3.2359388408004264e+02 + 2 1.5298241409529655e+02 1.2591543640822537e+02 -1.7963667094417320e+02 + 3 -1.3353603656114632e+02 -3.7923886687284829e+02 -1.4291812947798041e+02 + 4 -7.8389214359895201e+00 2.1280125500682203e+00 -5.5887048693118881e+00 + 5 -2.5108529039281473e+00 -4.0134453944969692e+00 1.2102355523517906e+01 + 6 -8.0679028747892880e+02 9.2159111835190765e+02 1.0270407076371089e+03 + 7 5.5779147495126807e+01 -3.1116108144521712e+02 -1.5746399501308993e+03 + 8 1.3450499468984302e+02 -1.0056967489513424e+02 3.8855934583311728e+02 + 9 7.6774861780613392e+01 8.2399790304278412e+01 3.3946923108356879e+02 + 10 5.2127507824736199e+02 -5.9919375415092236e+02 -1.8126411002328371e+02 + 11 -2.3730241143266722e+00 -5.8437712780786475e+00 -9.6148365370578137e+00 + 12 1.7553761950409775e+01 1.0618527650832590e+01 -8.0353575511458324e+00 + 13 8.0517481167878344e+00 -3.1757790199830933e+00 -1.4931726527303202e-01 + 14 -3.3600804083920797e+00 6.7115990922993529e-01 -8.6361682069391943e+00 + 15 -2.1638368438369782e-01 8.4990156872074536e+00 3.0193112281863024e+00 + 16 4.3475198408542224e+02 -3.1172110706806285e+02 -1.1134925068040984e+03 + 17 -4.2474237904608151e+02 2.9626311496057019e+02 1.1301458844347576e+03 + 18 -1.3340771075691723e-02 4.9378733673067679e-02 -1.0519157302984471e-01 + 19 3.5554019142942768e-02 -1.2432173153909969e-02 9.7654579038677747e-02 + 20 -5.1313724303262739e-02 -6.9850616520923683e-02 7.1050028946576180e-02 + 21 -7.0459114143727845e+01 -7.9675386471627405e+01 2.2155911314507483e+02 + 22 -1.0635689885265255e+02 -2.5959094859731024e+01 -1.6635576615162216e+02 + 23 1.7679885108312430e+02 1.0565294517138175e+02 -5.5183922538067591e+01 + 24 3.8178443245632209e+01 -2.1007237452777082e+02 1.1252191848094802e+02 + 25 -1.4913731490409080e+02 2.3711542974720807e+01 -1.2543384135860936e+02 + 26 1.1093703918406416e+02 1.8634557933190652e+02 1.2878773247859675e+01 + 27 5.0766748013931959e+01 -2.2279500870246375e+02 8.8545430125799356e+01 + 28 -1.7686973159396652e+02 7.5957723646532244e+01 -1.1944584241209397e+02 + 29 1.2611763281801181e+02 1.4684369998134130e+02 3.0895656415619577e+01 +... diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_dielectric.yaml new file mode 100644 index 0000000000..23dc54a136 --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_dielectric.yaml @@ -0,0 +1,100 @@ +--- +lammps_version: 2 Jun 2022 +date_generated: Sun Jun 5 11:47:57 2022 +epsilon: 7.5e-14 +skip_tests: gpu single +prerequisites: ! | + atom dielectric + pair lj/cut/coul/msm/dielectric + kspace msm/dielectric +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 0 + kspace_style msm/dielectric 1.0e-4 + kspace_modify compute no + kspace_modify cutoff/adjust no + kspace_modify pressure/scalar no # required for OPENMP with msm +input_file: in.dielectric +pair_style: lj/cut/coul/msm/dielectric 12.0 +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: 749.2346094132243 +init_coul: -29.70925961533066 +init_stress: ! |2- + 2.1789560441420208e+03 2.1980819715214766e+03 4.6646375483486836e+03 -7.5946546444355715e+02 2.4645510027521585e+01 6.6670910164701684e+02 +init_forces: ! |2 + 1 -2.3292873513516014e+01 2.6993945119176516e+02 3.3273943940490079e+02 + 2 1.5828443940879242e+02 1.3019608106853011e+02 -1.8632371068161325e+02 + 3 -1.3528922598585643e+02 -3.8704474519286561e+02 -1.4568911629958581e+02 + 4 -7.8704788266796895e+00 2.1358082724794132e+00 -5.6013907696743885e+00 + 5 -2.5250470315782123e+00 -4.0393246379098082e+00 1.2150491628502039e+01 + 6 -8.3187229433473499e+02 9.6388088755172453e+02 1.1508506498251068e+03 + 7 5.8196832682789250e+01 -3.3608075408855814e+02 -1.7178867835004614e+03 + 8 1.4448389454013949e+02 -1.0920570204693719e+02 3.9995620694323009e+02 + 9 7.9188698927667730e+01 8.5177110984807982e+01 3.5034562361416681e+02 + 10 5.3118399579697586e+02 -6.1040217798625724e+02 -1.8356362793009529e+02 + 11 -2.3697084769505512e+00 -5.8876939946615074e+00 -9.6702570644123931e+00 + 12 1.7582532611802932e+01 1.0618099896891673e+01 -7.8977968340952778e+00 + 13 8.0956393085803597e+00 -3.2082505793911271e+00 -1.5237512336727776e-01 + 14 -3.4058945671555638e+00 6.9468397988539154e-01 -8.7528221436476503e+00 + 15 -2.0005670988592508e-01 8.4825505284514016e+00 2.9946191361146970e+00 + 16 4.6324833616193962e+02 -3.3088107910865062e+02 -1.1892639277238359e+03 + 17 -4.5338577483115978e+02 3.1564497000797678e+02 1.2057151805155029e+03 + 18 -5.0366103866113223e-03 7.3185171125866477e-02 -1.2502537703187283e-01 + 19 3.2556059737927141e-02 -2.4659473952600423e-02 1.0859360489498640e-01 + 20 -5.5212199413909653e-02 -8.0107043777652306e-02 8.2565597299729759e-02 + 21 -7.1531196591456663e+01 -8.1529001421654272e+01 2.2572521949880743e+02 + 22 -1.0805810454204224e+02 -2.6206570602390844e+01 -1.6946717589225798e+02 + 23 1.7957039460612467e+02 1.0775610657712568e+02 -5.6237479510609568e+01 + 24 3.6562330475053592e+01 -2.1163107012721099e+02 1.1209170307970913e+02 + 25 -1.4845967047995876e+02 2.3846747629736665e+01 -1.2479343652329726e+02 + 26 1.1187381966366785e+02 1.8777178064050872e+02 1.2669005304644061e+01 + 27 5.1767688363504675e+01 -2.2685446173388769e+02 9.0770752807003433e+01 + 28 -1.8033185064001378e+02 7.7445560434804904e+01 -1.2200002478110378e+02 + 29 1.2858126673401298e+02 1.4941257410229190e+02 3.1224899195205538e+01 +run_vdwl: 719.4432875326798 +run_coul: -29.65032506486627 +run_stress: ! |2- + 2.1325946385449270e+03 2.1539635752735121e+03 4.3969077231176789e+03 -7.3862995604972059e+02 4.1640564667399609e+01 6.2806882000841892e+02 +run_forces: ! |2 + 1 -2.0259204800196937e+01 2.6685515430247017e+02 3.2359955072454983e+02 + 2 1.5298544040612373e+02 1.2591159781035589e+02 -1.7964050221144018e+02 + 3 -1.3353645516692612e+02 -3.7923901636241465e+02 -1.4291772579007767e+02 + 4 -7.8368787063585463e+00 2.1284520796101627e+00 -5.5904578096632900e+00 + 5 -2.5088227462641930e+00 -4.0121693626379304e+00 1.2101356939910008e+01 + 6 -8.0678163569949129e+02 9.2159785124182986e+02 1.0270267630769590e+03 + 7 5.5773980929129301e+01 -3.1116738245862808e+02 -1.5746313818362541e+03 + 8 1.3450183987292397e+02 -1.0057921537031470e+02 3.8856836863853363e+02 + 9 7.6778382178604048e+01 8.2404935976028966e+01 3.3946848319398367e+02 + 10 5.2127460997568312e+02 -5.9919222608770110e+02 -1.8126496130611883e+02 + 11 -2.3740532326768427e+00 -5.8415649034013875e+00 -9.6162247516371426e+00 + 12 1.7559397787092109e+01 1.0611909534459590e+01 -8.0325301001614786e+00 + 13 8.0500246607582753e+00 -3.1740827260453086e+00 -1.4964524395649664e-01 + 14 -3.3623698524186603e+00 6.7327909721431445e-01 -8.6366123984072249e+00 + 15 -2.1805043528341020e-01 8.5004204177201572e+00 3.0183356569480373e+00 + 16 4.3474996046741296e+02 -3.1171610081374007e+02 -1.1134873333675359e+03 + 17 -4.2474302130922177e+02 2.9625795514391001e+02 1.1301346823708736e+03 + 18 -5.9623019866188792e-03 7.2638954002393549e-02 -1.2396391166657704e-01 + 19 3.3164204940938670e-02 -2.4378502273185255e-02 1.0874674949492137e-01 + 20 -5.4955201912676353e-02 -7.9796616037251591e-02 8.1527950844887495e-02 + 21 -7.0457111439606948e+01 -7.9664268398476963e+01 2.2154376043131899e+02 + 22 -1.0635833956548636e+02 -2.5962360630236390e+01 -1.6634686550655957e+02 + 23 1.7679647633148653e+02 1.0564721545250484e+02 -5.5176237019494870e+01 + 24 3.8176498365768694e+01 -2.1004716859300314e+02 1.1251696318881467e+02 + 25 -1.4913521144074315e+02 2.3702207939634729e+01 -1.2543024415199167e+02 + 26 1.1093514675313737e+02 1.8633246015866212e+02 1.2880523435030142e+01 + 27 5.0759332189635444e+01 -2.2276947387661525e+02 8.8531231839023562e+01 + 28 -1.7686406040649837e+02 7.5942907295218191e+01 -1.1943815388753437e+02 + 29 1.2612187818237487e+02 1.4683021929790431e+02 3.0902545096215519e+01 +... diff --git a/unittest/force-styles/tests/mol-pair-lj_long_coul_long_dielectric.yaml b/unittest/force-styles/tests/mol-pair-lj_long_coul_long_dielectric.yaml new file mode 100644 index 0000000000..5e08c4981f --- /dev/null +++ b/unittest/force-styles/tests/mol-pair-lj_long_coul_long_dielectric.yaml @@ -0,0 +1,102 @@ +--- +lammps_version: 2 Jun 2022 +date_generated: Sun Jun 5 11:51:18 2022 +epsilon: 2.5e-09 +skip_tests: single +prerequisites: ! | + atom dielectric + pair lj/long/coul/long/dielectric + kspace pppm/disp/dielectric +pre_commands: ! "" +post_commands: ! | + pair_modify mix arithmetic + pair_modify table 0 + pair_modify table/disp 0 + kspace_style pppm/disp/dielectric 1.0e-6 + kspace_modify gewald 0.3 + kspace_modify force/disp/real 0.001 + kspace_modify force/disp/kspace 0.005 + kspace_modify compute no +input_file: in.dielectric +pair_style: lj/long/coul/long/dielectric long long 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: 749.2372263849394 +init_coul: -12.764472354523122 +init_stress: ! |2- + 2.1789893904401933e+03 2.1981494802861594e+03 4.6647221131974611e+03 -7.5948778921204905e+02 2.4637691721687734e+01 6.6668830146126845e+02 +init_forces: ! |2 + 1 -2.3286174143980553e+01 2.6993893821321313e+02 3.3273369487474804e+02 + 2 1.5828133163638364e+02 1.3019983831998124e+02 -1.8631981366975324e+02 + 3 -1.3528879928889739e+02 -3.8704459199964435e+02 -1.4568952254606154e+02 + 4 -7.8725216791087202e+00 2.1353639321886426e+00 -5.5996517772648398e+00 + 5 -2.5270767162674161e+00 -4.0406072393760333e+00 1.2151492124002500e+01 + 6 -8.3188058140463954e+02 9.6387411657094094e+02 1.1508655167786710e+03 + 7 5.8201968572218199e+01 -3.3607463300397569e+02 -1.7178961567702568e+03 + 8 1.4448664584801398e+02 -1.0919588617440031e+02 3.9994713347571548e+02 + 9 7.9185218666034203e+01 8.5171943342215087e+01 3.5034639142939920e+02 + 10 5.3118452816660954e+02 -6.1040376452919065e+02 -1.8356281990943322e+02 + 11 -2.3686858863408191e+00 -5.8898940148850487e+00 -9.6688794102806366e+00 + 12 1.7576908939234539e+01 1.0624730172398207e+01 -7.9005863300595145e+00 + 13 8.0973592781106607e+00 -3.2099461247144938e+00 -1.5205639881972763e-01 + 14 -3.4036114754517417e+00 6.9256385245433427e-01 -8.7523895067493704e+00 + 15 -1.9838785839976880e-01 8.4811355785466347e+00 2.9955798222407606e+00 + 16 4.6325052415452609e+02 -3.3088620197486028e+02 -1.1892696266455252e+03 + 17 -4.5338533090950523e+02 3.1565027690762309e+02 1.2057268653197470e+03 + 18 -1.2374146467945003e-02 5.0073709650900328e-02 -1.0609803472411003e-01 + 19 3.4932595238755408e-02 -1.2784321834355168e-02 9.7438148235662186e-02 + 20 -5.1599514086917479e-02 -7.0224727471220175e-02 7.2026471066843734e-02 + 21 -7.1533268155774365e+01 -8.1540291838897716e+01 2.2574083245059913e+02 + 22 -1.0805678212180737e+02 -2.6203276757697196e+01 -1.6947625431324036e+02 + 23 1.7957295281239305e+02 1.0776197954082350e+02 -5.6245239243180713e+01 + 24 3.6564154580855345e+01 -2.1165664059094655e+02 1.1209665698626495e+02 + 25 -1.4846188055766922e+02 2.3856102627265713e+01 -1.2479708577213361e+02 + 26 1.1187593553491131e+02 1.8778526224945043e+02 1.2667301882981674e+01 + 27 5.1775264052549062e+01 -2.2688020067700194e+02 9.0785175512857407e+01 + 28 -1.8033786288346673e+02 7.7460473243539269e+01 -1.2200797020049274e+02 + 29 1.2857721190478520e+02 1.4942614571460496e+02 3.1218045251445680e+01 +run_vdwl: 719.4456729029332 +run_coul: -12.735380443306896 +run_stress: ! 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