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must not use fdotr to compute stress tensor for dielectric pair styles due to using a full neighbor list

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This commit is contained in:
Axel Kohlmeyer
2022-09-08 21:46:13 -04:00
parent d434031200
commit 1fe8354c20
16 changed files with 34 additions and 27 deletions
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6
unittest/force-styles/tests/mol-pair-coul_cut_dielectric.yaml
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@ -1,6 +1,6 @@
---
lammps_version: 3 Aug 2022
date_generated: Fri Aug 26 05:35:35 2022
date_generated: Thu Sep 8 21:41:39 2022
epsilon: 1e-13
skip_tests: single
prerequisites: ! |
@ -24,7 +24,7 @@ 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
-3.5713714207793729e-01 -2.8078935505683300e-01 -9.8914556096499540e-01 -7.2262043240912760e-02 -1.2264220430160169e-01 4.5748472823212760e-02
init_forces: ! |2
1 3.8969278764694713e-02 -1.0246334132546393e-03 7.4206330179761026e-03
2 -2.1134174221232802e-03 -6.0261871118319515e-02 -2.3235613173165380e-02
@ -58,7 +58,7 @@ init_forces: ! |2
run_vdwl: 0
run_coul: -1.6279844338440619
run_stress: ! |-
-3.5884511139918063e-01 -2.8085342226235194e-01 -9.8828590018252904e-01 -7.2896447086299665e-02 -1.2402649890512296e-01 4.4478009742746086e-02
-3.5884511139918035e-01 -2.8085342226235216e-01 -9.8828590018253004e-01 -7.2896447086299526e-02 -1.2402649890512313e-01 4.4478009742746190e-02
run_forces: ! |2
1 3.8998940510124883e-02 -9.9335721351631948e-04 7.5194893057167547e-03
2 -2.2500451368359410e-03 -6.0307993251300165e-02 -2.3308919513993949e-02

6
unittest/force-styles/tests/mol-pair-coul_long_dielectric.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 3 Aug 2022
date_generated: Fri Aug 26 05:35:35 2022
date_generated: Thu Sep 8 21:41:39 2022
epsilon: 2e-13
skip_tests: single
prerequisites: ! |
@ -24,7 +24,7 @@ natoms: 29
init_vdwl: 0
init_coul: -14.708394739954706
init_stress: ! |-
-4.4682500146741150e-01 -8.6047509216713802e-01 -6.4553825218803396e-01 1.0922786061031881e-01 -7.4123098855941677e-02 1.7858417444213548e-01
-4.4682500146741194e-01 -8.6047509216713802e-01 -6.4553825218803351e-01 1.0922786061031881e-01 -7.4123098855942093e-02 1.7858417444213537e-01
init_forces: ! |2
1 4.0718617791585518e-02 -8.6848060265624916e-03 1.2223963574482556e-02
2 -1.7228891831671828e-03 -5.6139418436589497e-02 -2.6106954349556590e-02
@ -58,7 +58,7 @@ init_forces: ! |2
run_vdwl: 0
run_coul: -14.71783473652635
run_stress: ! |-
-4.4852030899131468e-01 -8.6065441058496217e-01 -6.4453725069726198e-01 1.0854806534578959e-01 -7.5572045511376917e-02 1.7722268039484407e-01
-4.4852030899131456e-01 -8.6065441058496228e-01 -6.4453725069726231e-01 1.0854806534578959e-01 -7.5572045511377264e-02 1.7722268039484423e-01
run_forces: ! |2
1 4.0736613047264239e-02 -8.6547341993472946e-03 1.2288479044148651e-02
2 -1.8514036124753566e-03 -5.6185726479472987e-02 -2.6160589740846667e-02

6
unittest/force-styles/tests/mol-pair-coul_table_dielectric.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 3 Aug 2022
date_generated: Fri Aug 26 05:35:35 2022
date_generated: Thu Sep 8 21:41:39 2022
epsilon: 2e-13
skip_tests: single
prerequisites: ! |
@ -24,7 +24,7 @@ natoms: 29
init_vdwl: 0
init_coul: -14.7083948637962
init_stress: ! |-
-4.4682508269949711e-01 -8.6047516792273337e-01 -6.4553822845944653e-01 1.0922781028842499e-01 -7.4123017150187404e-02 1.7858412765344503e-01
-4.4682508269949750e-01 -8.6047516792273226e-01 -6.4553822845944708e-01 1.0922781028842514e-01 -7.4123017150187639e-02 1.7858412765344514e-01
init_forces: ! |2
1 4.0718629303545417e-02 -8.6848345072482007e-03 1.2223950255874087e-02
2 -1.7228790059020203e-03 -5.6139396158228994e-02 -2.6106974211598740e-02
@ -58,7 +58,7 @@ init_forces: ! |2
run_vdwl: 0
run_coul: -14.717834907673769
run_stress: ! |-
-4.4852039779927910e-01 -8.6065450321623227e-01 -6.4453713992354955e-01 1.0854804314076133e-01 -7.5571991730931015e-02 1.7722268826576129e-01
-4.4852039779927888e-01 -8.6065450321623260e-01 -6.4453713992355122e-01 1.0854804314076144e-01 -7.5571991730931154e-02 1.7722268826576132e-01
run_forces: ! |2
1 4.0736628521230313e-02 -8.6547654533287149e-03 1.2288478820629799e-02
2 -1.8513991613052123e-03 -5.6185711375212923e-02 -2.6160612540236296e-02

6
unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_dielectric.yaml
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@ -1,6 +1,6 @@
---
lammps_version: 3 Aug 2022
date_generated: Fri Aug 26 05:35:35 2022
date_generated: Thu Sep 8 21:41:39 2022
epsilon: 2e-13
skip_tests: single
prerequisites: ! |
@ -26,7 +26,7 @@ natoms: 29
init_vdwl: 749.2372261744107
init_coul: -2.2172971529979915
init_stress: ! |2-
2.1789192047888478e+03 2.1983835289983535e+03 4.6649142105125075e+03 -7.5957971667789798e+02 2.4613875798212753e+01 6.6661752907962341e+02
2.1789192047888469e+03 2.1981451110187290e+03 4.6643993475530497e+03 -7.5957971667789900e+02 2.4613875798211151e+01 6.6657375281113514e+02
init_forces: ! |2
1 -2.3294420995765872e+01 2.6994465150249829e+02 3.3273569913923376e+02
2 1.5829093411789319e+02 1.3021228374705882e+02 -1.8632945386356391e+02
@ -60,7 +60,7 @@ init_forces: ! |2
run_vdwl: 719.4458960925226
run_coul: -2.2156577501695
run_stress: ! |2-
2.1325579099546176e+03 2.1542650125586251e+03 4.3971837937097562e+03 -7.3874465321305388e+02 4.1609142199222184e+01 6.2797707893710958e+02
2.1325579099546162e+03 2.1540265268193689e+03 4.3966693260214452e+03 -7.3874465321305490e+02 4.1609142199223399e+01 6.2793323789270698e+02
run_forces: ! |2
1 -2.0260531951381804e+01 2.6686052784433116e+02 3.2359555220480814e+02
2 1.5299170089009351e+02 1.2592759290794491e+02 -1.7964598235350664e+02

6
unittest/force-styles/tests/mol-pair-lj_cut_coul_debye_dielectric.yaml
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@ -1,6 +1,6 @@
---
lammps_version: 3 Aug 2022
date_generated: Fri Aug 26 05:35:35 2022
date_generated: Thu Sep 8 21:41:39 2022
epsilon: 5e-14
skip_tests: single
prerequisites: ! |
@ -26,7 +26,7 @@ natoms: 29
init_vdwl: 749.2372261744107
init_coul: -0.453841549211297
init_stress: ! |2-
2.1790428027393864e+03 2.1985673111225965e+03 4.6649946116134061e+03 -7.5966836897522296e+02 2.4669597896456729e+01 6.6656390314795749e+02
2.1790428027393882e+03 2.1985671135552925e+03 4.6649942248548887e+03 -7.5966836897522398e+02 2.4669597896455837e+01 6.6656388121858902e+02
init_forces: ! |2
1 -2.3307229383266996e+01 2.6995776712265945e+02 3.3270161124718533e+02
2 1.5826349417165275e+02 1.3023112365488237e+02 -1.8627245039605054e+02
@ -60,7 +60,7 @@ init_forces: ! |2
run_vdwl: 719.4454512689834
run_coul: -0.4523971147852765
run_stress: ! |2-
2.1326803818980479e+03 2.1544487279657633e+03 4.3972610198322627e+03 -7.3883316594752262e+02 4.1663294159898854e+01 6.2792366267583293e+02
2.1326803818980484e+03 2.1544485300669253e+03 4.3972606339552049e+03 -7.3883316594752330e+02 4.1663294159898385e+01 6.2792364063903528e+02
run_forces: ! |2
1 -2.0274215780044702e+01 2.6687309856417193e+02 3.2356233345725599e+02
2 1.5296509276086505e+02 1.2594701888239310e+02 -1.7958977746082724e+02

6
unittest/force-styles/tests/mol-pair-lj_cut_coul_long_dielectric.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 3 Aug 2022
date_generated: Fri Aug 26 05:35:35 2022
date_generated: Thu Sep 8 21:41:39 2022
epsilon: 7.5e-14
skip_tests: single
prerequisites: ! |
@ -31,7 +31,7 @@ natoms: 29
init_vdwl: 749.2383389865666
init_coul: -14.708394739954706
init_stress: ! |2-
2.1789400433718470e+03 2.1980397146355749e+03 4.6647550140640496e+03 -7.5945564545716627e+02 2.4676533122149131e+01 6.6669814022299795e+02
2.1789400433718447e+03 2.1980397146355758e+03 4.6647550140640560e+03 -7.5945564545716536e+02 2.4676533122150420e+01 6.6669814022299647e+02
init_forces: ! |2
1 -2.3292588777246699e+01 2.6993731751639575e+02 3.3274039468449547e+02
2 1.5828382345778670e+02 1.3019394915153933e+02 -1.8632293060130323e+02
@ -65,7 +65,7 @@ init_forces: ! |2
run_vdwl: 719.4470396574956
run_coul: -14.67912401921343
run_stress: ! |2-
2.1325789705936331e+03 2.1539215471342845e+03 4.3970250900481042e+03 -7.3862011690601412e+02 4.1671588676557640e+01 6.2805766457360596e+02
2.1325789705936336e+03 2.1539215471342850e+03 4.3970250900481115e+03 -7.3862011690601435e+02 4.1671588676557725e+01 6.2805766457360482e+02
run_forces: ! |2
1 -2.0258938197728771e+01 2.6685302382619051e+02 3.2360054172956171e+02
2 1.5298485030216648e+02 1.2590948224095322e+02 -1.7963975334499048e+02

6
unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_dielectric.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 3 Aug 2022
date_generated: Fri Aug 26 05:35:35 2022
date_generated: Thu Sep 8 21:41:39 2022
epsilon: 7.5e-14
skip_tests: gpu single
prerequisites: ! |
@ -32,7 +32,7 @@ natoms: 29
init_vdwl: 749.2346094132243
init_coul: -14.706914690233697
init_stress: ! |2-
2.1789612031842807e+03 2.1981152381312972e+03 4.6646680277585247e+03 -7.5946779142985656e+02 2.4645422189075937e+01 6.6671392029405706e+02
2.1789604565899708e+03 2.1980919499627157e+03 4.6646477918383953e+03 -7.5946835675893374e+02 2.4645973885972793e+01 6.6671172171793467e+02
init_forces: ! |2
1 -2.3293036641030355e+01 2.6994009662099148e+02 3.3273967774089687e+02
2 1.5828456542677557e+02 1.3019548569092080e+02 -1.8632394391624678e+02
@ -66,7 +66,7 @@ init_forces: ! |2
run_vdwl: 719.4432950773695
run_coul: -14.677691617615784
run_stress: ! |2-
2.1325998460373276e+03 2.1539968508015713e+03 4.3969380677052832e+03 -7.3863226882661615e+02 4.1640490950223843e+01 6.2807365617309108e+02
2.1325991142348348e+03 2.1539735638063876e+03 4.3969179363860712e+03 -7.3863283556009901e+02 4.1641056200069123e+01 6.2807144554279864e+02
run_forces: ! |2
1 -2.0259372193237134e+01 2.6685579767770241e+02 3.2359978985813552e+02
2 1.5298556885115576e+02 1.2591099934752508e+02 -1.7964073866086045e+02

6
unittest/force-styles/tests/mol-pair-lj_cut_coul_table_dielectric.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 3 Aug 2022
date_generated: Fri Aug 26 05:35:35 2022
date_generated: Thu Sep 8 21:41:39 2022
epsilon: 7.5e-14
skip_tests: single
prerequisites: ! |
@ -31,7 +31,7 @@ natoms: 29
init_vdwl: 749.2383389865666
init_coul: -14.7083948637962
init_stress: ! |2-
2.1789400432906150e+03 2.1980397145598190e+03 4.6647550140877775e+03 -7.5945564550748713e+02 2.4676533203855477e+01 6.6669814017620854e+02
2.1789400432906150e+03 2.1980397145598195e+03 4.6647550140877756e+03 -7.5945564550748588e+02 2.4676533203856106e+01 6.6669814017620774e+02
init_forces: ! |2
1 -2.3292588765734763e+01 2.6993731748791504e+02 3.3274039467117694e+02
2 1.5828382346796397e+02 1.3019394917381771e+02 -1.8632293062116526e+02
@ -65,7 +65,7 @@ init_forces: ! |2
run_vdwl: 719.4470396574953
run_coul: -14.679124253243254
run_stress: ! |2-
2.1325789704593140e+03 2.1539215469678184e+03 4.3970250900325609e+03 -7.3862011690475572e+02 4.1671588718552556e+01 6.2805766449371924e+02
2.1325789704593126e+03 2.1539215469678197e+03 4.3970250900325655e+03 -7.3862011690475742e+02 4.1671588718551654e+01 6.2805766449371913e+02
run_forces: ! |2
1 -2.0258938181153660e+01 2.6685302378855795e+02 3.2360054172735954e+02
2 1.5298485031190913e+02 1.2590948226081667e+02 -1.7963975335757499e+02

6
unittest/force-styles/tests/mol-pair-lj_long_coul_long_dielectric.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 3 Aug 2022
date_generated: Fri Aug 26 05:35:36 2022
date_generated: Thu Sep 8 21:41:39 2022
epsilon: 2.5e-09
skip_tests: single
prerequisites: ! |
@ -34,7 +34,7 @@ natoms: 29
init_vdwl: 749.2372263849394
init_coul: -12.764472354523122
init_stress: ! |2-
2.1789896124191414e+03 2.1981530585237952e+03 4.6647324596388034e+03 -7.5948722849527769e+02 2.4637932651155779e+01 6.6668980660846535e+02
2.1789896124191409e+03 2.1981506635268597e+03 4.6647256305144138e+03 -7.5948722849527928e+02 2.4637932651156468e+01 6.6668896399382447e+02
init_forces: ! |2
1 -2.3286174143980553e+01 2.6993893821321313e+02 3.3273369487474804e+02
2 1.5828133163638364e+02 1.3019983831998124e+02 -1.8631981366975324e+02
@ -68,7 +68,7 @@ init_forces: ! |2
run_vdwl: 719.4456731444792
run_coul: -12.735380452239427
run_stress: ! |2-
2.1326277434189610e+03 2.1540343134567347e+03 4.3970009687048478e+03 -7.3865219002148149e+02 4.1632846446227049e+01 6.2804905206522301e+02
2.1326277434189606e+03 2.1540319211274309e+03 4.3969941693404471e+03 -7.3865219002148024e+02 4.1632846446226282e+01 6.2804820439446110e+02
run_forces: ! |2
1 -2.0252579201884870e+01 2.6685458181423871e+02 3.2359388407993112e+02
2 1.5298241409528828e+02 1.2591543640824665e+02 -1.7963667094402959e+02