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update all force style reference results after refactoring of test codes

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This commit is contained in:
Axel Kohlmeyer
2020-07-12 20:32:29 -04:00
parent 24b5cd7dec
commit db289ba0b3
136 changed files with 6072 additions and 6065 deletions
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78
unittest/force-styles/tests/angle-charmm.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 17:49:19 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -14,73 +14,73 @@ angle_coeff: ! |
2 46.1 111.3 0.0 0.000
3 40.0 120.0 35.0 2.410
4 33.0 108.5 30.0 2.163
equilibrium: 4 1.92161 1.94255 2.0944 1.89368
equilibrium: 4 1.9216075064457565 1.9425514574696887 2.0943951023931953 1.8936822384138474
extract: ! ""
natoms: 29
init_energy: 85.4248638845977
init_stress: ! |2-
1.8143089201050887e+02 -4.4008327668528100e+00 1.1809359848490450e+02 1.3470039754098281e+02 9.3127587748087279e+01 2.3868960580224421e+01
init_forces: ! |2
21 1.5269813353706816e+00 1.9115283296031365e+00 -5.7126680835892021e+00
22 -2.4212822369319898e+01 -1.1732635537541306e+01 -7.1373318326447102e+00
23 2.2685841033949217e+01 9.8211072079381694e+00 1.2849999916233912e+01
19 -1.8729001948214922e+01 -1.6361947190261777e+01 -3.2134590021289293e+00
18 7.0507994374434446e-02 7.3680637947826888e-01 -2.9901987340388825e+00
20 1.8658493953840487e+01 1.5625140810783508e+01 6.2036577361678118e+00
28 -2.1397316777571888e+01 -6.8536308873550515e+00 -1.0104593869135021e+01
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21 1.5269813353706816e+00 1.9115283296031365e+00 -5.7126680835892021e+00
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29 2.1525602683408689e+01 5.8005040968281891e+00 1.0463323808678702e+01
run_energy: 69.5038576349246
run_stress: ! |2-
1.5649327850389238e+02 -1.3576175184752444e+01 1.0301817481047499e+02 1.1751125350905258e+02 8.1820504826714767e+01 8.0309752683500211e+00
run_forces: ! |2
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20 1.4410128016567219e+01 1.2896201455223173e+01 1.7400529010550347e+00
28 -1.9195019940436467e+01 -4.6371717881364969e+00 -9.5643824275161027e+00
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2 3.9740242751610664e+00 2.9513087966460372e+00 -5.0029928500601795e+00
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4 -1.6927467901050289e+01 -7.3859651827093025e+00 -1.4353585997401646e+01
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13 2.2164198238442463e+01 -1.6052737131589645e+01 7.1273217580409165e+00
2 3.9740242751610664e+00 2.9513087966460372e+00 -5.0029928500601795e+00
1 3.2673907043103924e+01 7.0945689163394468e+00 -1.8445622162375827e+01
27 2.7630957147703228e-01 -2.0949168656441595e+00 6.7238481135276018e-01
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18 -1.1328653272278899e-01 -8.7030074096365340e-01 3.4079850166128001e+00
19 -1.4296841483844430e+01 -1.2025900714259519e+01 -5.1480379176678346e+00
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27 2.7630957147703228e-01 -2.0949168656441595e+00 6.7238481135276018e-01
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29 1.8918710368959434e+01 6.7320886537806564e+00 8.8919976161633425e+00
...

78
unittest/force-styles/tests/angle-class2.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 17:49:19 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -21,73 +21,73 @@ angle_coeff: ! |
1 ba 20.0 0.0 1.5 1.5
3 ba 10.0 10.0 1.5 1.5
4 ba 0.0 20.0 1.5 1.5
equilibrium: 4 1.92161 1.93732 2.0944 1.89368
equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
extract: ! ""
natoms: 29
init_energy: 45.6315872862689
init_stress: ! |2-
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init_forces: ! |2
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29 9.2918408379842066e-01 -9.6249757381493684e-01 7.8214746705423799e-01
run_energy: 34.7710094271953
run_stress: ! |2-
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run_forces: ! |2
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29 1.3637404946955267e-01 -1.4167336782347603e-01 1.1115177578341261e-01
...

78
unittest/force-styles/tests/angle-cosine.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 18:19:48 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -14,73 +14,73 @@ angle_coeff: ! |
2 45.0
3 50.0
4 100.0
equilibrium: 4 3.14159 3.14159 3.14159 3.14159
equilibrium: 4 3.141592653589793 3.141592653589793 3.141592653589793 3.141592653589793
extract: ! ""
natoms: 29
init_energy: 1347.86708569396
init_stress: ! |2-
9.7042018787767176e+01 -4.8524910053092775e+01 -4.8517108734674437e+01 2.1991310128767722e+02 1.5350601447035655e+02 4.9763634294547245e+01
init_forces: ! |2
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22 -5.0127223013422530e+01 -3.4176713950473413e+01 3.7229939541731568e+01
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29 4.1966200036026713e+01 -4.3470789503612323e+01 3.5325354396826512e+01
run_energy: 1244.44896829426
run_stress: ! |2-
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run_forces: ! |2
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22 -4.3942601855226357e+01 -2.9895567644474593e+01 4.0574906186582929e+01
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29 3.6548693555942364e+01 -4.5118794315077615e+01 3.1421520699793842e+01
...

78
unittest/force-styles/tests/angle-cosine_delta.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 18:25:07 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -14,73 +14,73 @@ angle_coeff: ! |
2 45.0 111.0
3 50.0 120.0
4 100.0 108.5
equilibrium: 4 1.92161 1.93732 2.0944 1.89368
equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
extract: ! ""
natoms: 29
init_energy: 20.6509813301781
init_stress: ! |2-
4.0957903125808464e+01 -2.2499632589286239e+01 -1.8458270536522210e+01 3.4849378298981229e+01 -4.9327943096382150e+00 -2.6124108916945312e+00
init_forces: ! |2
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29 2.0153217887603549e+00 -2.0875759345863187e+00 1.6964117873548172e+00
run_energy: 18.2003409008082
run_stress: ! |2-
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run_forces: ! |2
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27 -5.4153121699149231e-01 4.1113464239260065e+00 -1.3188046982828696e+00
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29 1.5856308992507184e+00 -1.6556045883532153e+00 1.2943013674783828e+00
...

78
unittest/force-styles/tests/angle-cosine_periodic.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 18:27:17 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -14,73 +14,73 @@ angle_coeff: ! |
2 45.0 1 2
3 50.0 -1 3
4 100.0 -1 4
equilibrium: 4 3.14159 3.14159 3.14159 3.14159
equilibrium: 4 3.141592653589793 3.141592653589793 3.141592653589793 3.141592653589793
extract: ! ""
natoms: 29
init_energy: 946.676664091363
init_stress: ! |2-
3.8581448829084906e+00 -6.3926599144452858e+01 6.0068454261544439e+01 1.4347370855129017e+02 1.0109551149053127e+02 4.9470344115369670e+01
init_forces: ! |2
21 1.6243294930835876e+01 2.0333921382774719e+01 -6.0768622624445221e+01
22 -2.8924589352090472e+01 -1.9720769613680826e+01 2.1482552755004811e+01
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20 1.8532057187109345e+01 7.9174753787429015e+00 3.9962694539321184e+01
28 -1.9235439225569891e+01 -4.3179911322776611e+01 1.0030656861974458e+00
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5 2.7634466780141157e+01 1.5504150132065057e+01 1.0078115065618357e+01
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29 2.8032565034062209e+01 -2.9037600087592210e+01 2.3596615696208531e+01
run_energy: 898.669772734792
run_stress: ! |2-
3.3936204372603932e+01 -7.2755211808629142e+01 3.8819007436025174e+01 1.6151069358014291e+02 1.1122271842942311e+02 8.3043098226366141e+01
run_forces: ! |2
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22 -3.8201692739909106e+01 -2.5640471620503025e+01 3.3028167998478402e+01
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19 -2.4705881819407605e+01 -3.2561321639477612e+01 4.3525022787748128e+01
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20 2.1504448880273543e+01 7.6775744632130341e+00 5.4070161419453484e+01
28 -2.1142754917126503e+01 -5.6779623821268707e+01 2.1680211853374161e+00
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5 2.3856867402750257e+01 1.8173962539554573e+01 9.1115096388044901e+00
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29 3.4039779271821835e+01 -3.9883907026795981e+01 2.8782091767445245e+01
...

78
unittest/force-styles/tests/angle-cosine_shift.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 18:46:58 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -14,73 +14,73 @@ angle_coeff: ! |
2 45.0 111.0
3 50.0 120.0
4 100.0 108.5
equilibrium: 4 1.92161 1.93732 2.0944 1.89368
equilibrium: 4 1.9216075064457567 1.9373154697137058 2.0943951023931953 1.8936822384138474
extract: ! ""
natoms: 29
init_energy: -2039.67450933491
init_stress: ! |2-
2.2236590310678018e+01 -2.1731920007845627e+01 -5.0467030283239134e-01 2.2818792439800895e+01 -6.9536967934807379e+00 -2.1412469755446228e-01
init_forces: ! |2
21 8.5417233825380412e-01 1.0692826330710425e+00 -3.1955878841457617e+00
22 -1.5210327846109488e+00 -1.0370393423753146e+00 1.1296847343187952e+00
23 6.6686044635714470e-01 -3.2243290695727900e-02 2.0659031498269664e+00
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20 4.4367624168644504e-01 1.8955238936609081e-01 9.5674743186107480e-01
28 -1.5699617393892926e-01 -3.5242662198670610e-01 8.1868406068466293e-03
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4 -3.9947027489528111e+00 -6.1291802260361044e+00 3.2084116555510889e+00
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27 -7.1800548840952522e-02 5.8942625899320822e-01 -2.0077814766093691e-01
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19 -4.8313423265057098e-01 -6.0188718518189532e-01 7.1664060981367173e-01
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21 8.5417233825380412e-01 1.0692826330710425e+00 -3.1955878841457617e+00
22 -1.5210327846109488e+00 -1.0370393423753146e+00 1.1296847343187952e+00
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29 2.2879672277988178e-01 -2.3699963700650206e-01 1.9259130705409028e-01
run_energy: -2040.63077069513
run_stress: ! |2-
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run_forces: ! |2
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22 -5.4816718570416034e-01 -3.6026307031720456e-01 4.2587666227557575e-01
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29 5.2512815378793903e-02 -5.4435647949418853e-02 4.2773538009412027e-02
...

78
unittest/force-styles/tests/angle-cosine_shift_exp.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 18:50:49 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -14,73 +14,73 @@ angle_coeff: ! |
2 45.0 111.0 -1.2
3 50.0 120.0 1.5
4 100.0 108.5 -0.5
equilibrium: 4 1.92161 1.93732 2.0944 1.89368
equilibrium: 4 1.9216075064457567 1.9373154697137058 2.0943951023931953 1.8936822384138474
extract: ! ""
natoms: 29
init_energy: -2037.74792247299
init_stress: ! |2-
3.1544969690090625e+01 -4.0852408597894950e+01 9.3074389078043254e+00 2.4930817297140411e+01 -4.2843599056057773e+00 5.4955553986615975e+00
init_forces: ! |2
21 1.9723953889780230e+00 2.4691131292019586e+00 -7.3790294130202927e+00
22 -3.5122631774568323e+00 -2.3946591635962085e+00 2.6085894627826085e+00
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29 5.2918694209942296e-01 -5.4815957004246063e-01 4.4544696102546910e-01
run_energy: -2039.29043001045
run_stress: ! |2-
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run_forces: ! |2
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22 -9.6651487888787813e-01 -6.3588254799908128e-01 7.5512929355341774e-01
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29 7.8008757316469682e-02 -8.0939837604843634e-02 6.3558008978471400e-02
...

78
unittest/force-styles/tests/angle-cosine_squared.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 18:51:42 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -14,73 +14,73 @@ angle_coeff: ! |
2 45.0 111.0
3 50.0 120.0
4 100.0 108.5
equilibrium: 4 1.92161 1.93732 2.0944 1.89368
equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
extract: ! ""
natoms: 29
init_energy: 36.0116244857696
init_stress: ! |2-
8.2725682858254814e+01 -6.8273473783801748e+01 -1.4452209074453092e+01 7.7211820652748884e+01 -2.5730361871697109e+01 -4.8550526943318175e+00
init_forces: ! |2
21 3.1048427588597933e+00 3.8867501226417454e+00 -1.1615686270844733e+01
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29 8.1161794053738068e-01 -8.4071640082179400e-01 6.8318531007554939e-01
run_energy: 26.1675352329513
run_stress: ! |2-
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run_forces: ! |2
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...

78
unittest/force-styles/tests/angle-fourier.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 19:00:31 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -14,73 +14,73 @@ angle_coeff: ! |
2 45.0 0.5 0.0 0.5
3 50.0 0.0 0.0 1.0
4 100.0 0.3 0.3 0.3
equilibrium: 4 3.14159 1.5708 1.5708 1.82348
equilibrium: 4 3.141592653589793 1.5707963267948966 1.5707963267948966 1.8234765819369754
extract: ! ""
natoms: 29
init_energy: 400.840366320102
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78
unittest/force-styles/tests/angle-fourier_simple.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 19:03:15 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -14,73 +14,73 @@ angle_coeff: ! |
2 45.0 1.0 2.0
3 50.0 1.0 3.0
4 100.0 -0.5 1.5
equilibrium: 4 3.14159 1.5708 1.0472 2.0944
equilibrium: 4 3.141592653589793 1.5707963267948966 1.0471975511965976 2.0943951023931953
extract: ! ""
natoms: 29
init_energy: 2474.07480135906
init_stress: ! |-
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init_forces: ! |2
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29 -4.6952450851048468e+01 4.0843882895284516e+01 -3.6419735991490157e+01
...

78
unittest/force-styles/tests/angle-harmonic.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 17:49:20 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -14,73 +14,73 @@ angle_coeff: ! |
2 45.0 111.0
3 50.0 120.0
4 100.0 108.5
equilibrium: 4 1.92161 1.93732 2.0944 1.89368
equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
extract: ! ""
natoms: 29
init_energy: 41.530817896491
init_stress: ! |2-
8.9723357320869255e+01 -8.7188643750026529e+01 -2.5347135708427588e+00 9.2043419883119697e+01 -2.8187238090404989e+01 -1.5291148024927028e+00
init_forces: ! |2
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22 -6.0875600315279446e+00 -4.1504951869796436e+00 4.5212856070195588e+00
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29 9.1520300398842180e-01 -9.4801523858010661e-01 7.7037879134105569e-01
run_energy: 29.2286477697792
run_stress: ! |2-
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run_forces: ! |2
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1 3.6220193547187421e+01 1.1585587142479543e+01 -1.7238241972840832e+01
27 -1.4554421797154906e-02 1.1056084388051551e-01 -3.5467198058544314e-02
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29 4.2812328190663218e-02 -4.4471254485253520e-02 3.4893068510691336e-02
...

78
unittest/force-styles/tests/angle-hybrid.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 19:08:46 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -15,73 +15,73 @@ angle_coeff: ! |
2 cosine/shift 45.0 111.0
3 cosine/shift 50.0 120.0
4 harmonic 100.0 108.5
equilibrium: 4 1.92161 1.93732 2.0944 1.89368
equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
extract: ! ""
natoms: 29
init_energy: -669.446517131318
init_stress: ! |2-
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init_forces: ! |2
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run_energy: -678.497727741936
run_stress: ! |2-
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run_forces: ! |2
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29 4.2812328190663218e-02 -4.4471254485253520e-02 3.4893068510691336e-02
...

78
unittest/force-styles/tests/angle-quartic.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 21:09:28 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -14,73 +14,73 @@ angle_coeff: ! |
2 111.0 45.0 -5.0 2.0
3 120.0 50.0 -9.5 -1.5
4 108.5 100.0 5.0 -2.0
equilibrium: 4 1.92161 1.93732 2.0944 1.89368
equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
extract: ! ""
natoms: 29
init_energy: 41.0458477552901
init_stress: ! |2-
8.9219936238979074e+01 -8.4659896678146225e+01 -4.5600395608328208e+00 9.1474094820946405e+01 -2.5970677094019297e+01 -1.7436792207668637e+00
init_forces: ! |2
21 3.3782476603682650e+00 4.2290078847897892e+00 -1.2638535351292170e+01
22 -6.0156776517253148e+00 -4.1014858187180927e+00 4.4678979167928112e+00
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29 9.1331657440762881e-01 -9.4606117594995109e-01 7.6879087550810066e-01
run_energy: 29.1502240990426
run_stress: ! |2-
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run_forces: ! |2
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1 3.6505789840992350e+01 1.1382172519452340e+01 -1.6875444601860664e+01
27 -1.4670545669870434e-02 1.1144302048037638e-01 -3.5750197695858035e-02
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29 4.3154075129372728e-02 -4.4826053131538646e-02 3.5171557086110666e-02
...

78
unittest/force-styles/tests/angle-table_linear.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 2 Jun 2020
date_generated: Sun Jun 14 14:43:01 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -14,73 +14,73 @@ angle_coeff: ! |
2 ${input_dir}/angle_table.txt harmonic_2
3 ${input_dir}/angle_table.txt harmonic_3
4 ${input_dir}/angle_table.txt harmonic_4
equilibrium: 4 1.92161 1.93732 2.0944 1.89368
equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
extract: ! ""
natoms: 29
init_energy: 41.5339263499027
init_stress: ! |2-
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init_forces: ! |2
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29 9.1520300398842580e-01 -9.4801523858011116e-01 7.7037879134105924e-01
run_energy: 29.2317863480852
run_stress: ! |2-
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run_forces: ! |2
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...

78
unittest/force-styles/tests/angle-table_spline.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 2 Jun 2020
date_generated: Sun Jun 14 14:43:02 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -14,73 +14,73 @@ angle_coeff: ! |
2 ${input_dir}/angle_table.txt harmonic_2
3 ${input_dir}/angle_table.txt harmonic_3
4 ${input_dir}/angle_table.txt harmonic_4
equilibrium: 4 1.92161 1.93732 2.0944 1.89368
equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
extract: ! ""
natoms: 29
init_energy: 41.530817896491
init_stress: ! |2-
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init_forces: ! |2
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run_stress: ! |2-
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...

78
unittest/force-styles/tests/angle-zero.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 17:49:20 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
epsilon: 1e-14
prerequisites: ! |
atom full
@ -14,73 +14,73 @@ angle_coeff: ! |
2 111
3 120
4 108.5
equilibrium: 4 1.92161 1.93732 2.0944 1.89368
equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
extract: ! ""
natoms: 29
init_energy: 0
init_stress: ! |2-
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2 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
1 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
29 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
...

6
unittest/force-styles/tests/atomic-pair-adp.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 5 May 2020
date_generated: Tue May 26 18:05:10 202
epsilon: 5.0e-13
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:20 202
epsilon: 5e-13
prerequisites: ! |
pair adp
pre_commands: ! ""

6
unittest/force-styles/tests/atomic-pair-atm.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 5 May 2020
date_generated: Tue May 26 18:19:54 202
epsilon: 5.0e-12
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:20 202
epsilon: 5e-12
prerequisites: ! |
pair atm
pre_commands: ! |

4
unittest/force-styles/tests/atomic-pair-beck.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Fri May 29 23:03:56 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:21 202
epsilon: 5e-13
prerequisites: ! |
pair beck

136
unittest/force-styles/tests/atomic-pair-eam.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 15 Jun 2020
date_generated: Thu Jun 25 12:25:55 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:21 202
epsilon: 6e-12
prerequisites: ! |
pair eam
@ -17,75 +17,75 @@ natoms: 32
init_vdwl: -368.582927487109
init_coul: 0
init_stress: ! |-
-3.9250135569982547e+02 -4.6446788990491922e+02 -4.1339651642483534e+02 1.9400736722937047e+01 1.1111963280257109e+00 1.2102392154667630e+01
-3.9250135569983178e+02 -4.6446788990492507e+02 -4.1339651642484176e+02 1.9400736722937040e+01 1.1111963280257418e+00 1.2102392154667420e+01
init_forces: ! |2
1 3.8702196239123237e+00 3.2087381358567679e+00 -3.2785146725168746e+00
2 1.5399659055502801e+00 5.3765327929110125e+00 1.5740005508928423e+00
3 9.6731722224674677e-01 -1.3144867798433710e+01 -9.0231732944261689e-01
4 -2.5073370343027146e+00 -5.2079180074533618e+00 -5.8913203171674402e+00
5 -2.8515169765266575e+00 7.6648779774003719e+00 -1.6135262802376316e+00
6 2.0428463056677254e-01 5.1885731021366555e+00 -5.9322347514392992e-01
7 -9.7176119399525651e-01 3.5285494740740462e+00 3.2284411698905560e+00
8 7.5364432092290201e-01 -5.2936287201396057e+00 -6.2408220629962896e+00
9 -5.8493861425957814e+00 -3.7463543270548563e+00 -3.9409131835960420e+00
10 -1.8023712766215385e+00 3.7006913245199451e+00 -3.8897352514951287e+00
11 3.5323555367973203e-01 -1.1327469434419406e+01 6.7182457803171030e+00
12 -4.4655507115633153e+00 -4.1270694194866087e+00 4.6918435871989708e+00
13 4.4725135751254337e+00 -3.8312677334791485e+00 -2.6917694312049267e-01
14 -2.7336352778320090e+00 7.7812926164057377e+00 2.4973630791939097e+00
15 1.8398608400295208e-01 5.9059792700196434e+00 -9.9161720399808750e+00
16 5.8469261701364097e+00 -2.2571985010582432e+00 2.9857327422767823e+00
17 2.7560211432940238e+00 4.9207971970570350e+00 2.9070576476805532e+00
18 -1.4813870095597501e+00 -1.7378482556644488e+00 -1.6058192501275290e+00
19 1.4804205290003427e+00 -1.2245161773643600e+01 4.9726493930925530e-01
20 -3.6615637886242993e+00 -4.8732204205525411e+00 5.2596344008240576e+00
21 -1.3508123203296574e+00 1.0609703405450992e+01 2.7016894640855278e+00
22 -3.5308456248307213e-01 -1.2267881896396968e+01 3.8041687814180614e-01
23 2.1268575998905277e+00 -9.8195553504983524e-01 -5.0711605404266065e+00
24 6.0440647757301482e+00 -3.8588578230300516e+00 7.2719736140423983e+00
25 8.4455109296650068e+00 7.0624962219255796e+00 -3.1806612774968732e+00
26 -3.0905548748191465e+00 -7.7229205387362132e-01 5.3313905785014661e+00
27 -2.9657410879726704e+00 -8.6651631017774271e+00 -6.7853125584804292e+00
28 4.9373045778342588e+00 6.6292206752376668e+00 4.6463544925063864e+00
29 -6.7596568116029587e+00 1.1854971416292608e+01 -3.1889511538178256e-01
30 -3.1599376372205530e+00 1.2411259590817497e+01 -3.3705452712364457e+00
31 -4.7553805255326909e+00 2.0807423151380857e+00 9.7968713347921295e+00
32 4.7774045900242150e+00 -3.5862707137302143e+00 -3.6201646908067486e+00
1 3.8702196239124556e+00 3.2087381358565223e+00 -3.2785146725167640e+00
2 1.5399659055501953e+00 5.3765327929110578e+00 1.5740005508931318e+00
3 9.6731722224682848e-01 -1.3144867798433951e+01 -9.0231732944275522e-01
4 -2.5073370343026689e+00 -5.2079180074531992e+00 -5.8913203171676738e+00
5 -2.8515169765268102e+00 7.6648779774003026e+00 -1.6135262802375598e+00
6 2.0428463056677881e-01 5.1885731021366395e+00 -5.9322347514395024e-01
7 -9.7176119399521776e-01 3.5285494740740844e+00 3.2284411698902957e+00
8 7.5364432092290057e-01 -5.2936287201395666e+00 -6.2408220629964086e+00
9 -5.8493861425956810e+00 -3.7463543270547230e+00 -3.9409131835957951e+00
10 -1.8023712766218374e+00 3.7006913245202173e+00 -3.8897352514946566e+00
11 3.5323555367961745e-01 -1.1327469434419125e+01 6.7182457803169395e+00
12 -4.4655507115630835e+00 -4.1270694194868245e+00 4.6918435871986608e+00
13 4.4725135751255225e+00 -3.8312677334793439e+00 -2.6917694312022555e-01
14 -2.7336352778319069e+00 7.7812926164057457e+00 2.4973630791940713e+00
15 1.8398608400308647e-01 5.9059792700197038e+00 -9.9161720399810651e+00
16 5.8469261701361397e+00 -2.2571985010583182e+00 2.9857327422767290e+00
17 2.7560211432941584e+00 4.9207971970570217e+00 2.9070576476804888e+00
18 -1.4813870095596227e+00 -1.7378482556645491e+00 -1.6058192501277275e+00
19 1.4804205290004067e+00 -1.2245161773643698e+01 4.9726493930928467e-01
20 -3.6615637886244712e+00 -4.8732204205525784e+00 5.2596344008243827e+00
21 -1.3508123203299385e+00 1.0609703405450899e+01 2.7016894640854958e+00
22 -3.5308456248317949e-01 -1.2267881896396879e+01 3.8041687814183101e-01
23 2.1268575998906152e+00 -9.8195553504959066e-01 -5.0711605404262796e+00
24 6.0440647757302921e+00 -3.8588578230301529e+00 7.2719736140424249e+00
25 8.4455109296649944e+00 7.0624962219256604e+00 -3.1806612774971015e+00
26 -3.0905548748190270e+00 -7.7229205387351962e-01 5.3313905785011455e+00
27 -2.9657410879726527e+00 -8.6651631017773774e+00 -6.7853125584803529e+00
28 4.9373045778342091e+00 6.6292206752377218e+00 4.6463544925066387e+00
29 -6.7596568116029836e+00 1.1854971416292619e+01 -3.1889511538200521e-01
30 -3.1599376372206285e+00 1.2411259590817284e+01 -3.3705452712365678e+00
31 -4.7553805255326385e+00 2.0807423151379889e+00 9.7968713347922520e+00
32 4.7774045900241520e+00 -3.5862707137300642e+00 -3.6201646908068756e+00
run_vdwl: -373.391968845895
run_coul: 0
run_stress: ! |-
-3.9486584521928387e+02 -4.6496789731502832e+02 -4.1710147439166667e+02 1.8213412417226081e+01 7.6724894655338038e-01 1.2094096020348012e+01
-3.9486584521928921e+02 -4.6496789731503287e+02 -4.1710147439167230e+02 1.8213412417225918e+01 7.6724894655356990e-01 1.2094096020347751e+01
run_forces: ! |2
1 3.6065103849698468e+00 3.3850045614133313e+00 -3.2099404138931509e+00
2 1.5272319527263032e+00 5.1159618338839312e+00 1.4386822600144664e+00
3 8.8889124738965819e-01 -1.2549265126891074e+01 -7.6286300397645501e-01
4 -2.5149887025851170e+00 -5.1630477798481431e+00 -5.7927560583461730e+00
5 -2.7577319227243340e+00 7.7337372091606680e+00 -1.6161053768722711e+00
6 2.9829137219780122e-01 4.9518159754562241e+00 -6.3319133869634869e-01
7 -8.7309179105028933e-01 3.7242971801706921e+00 3.1667500872407377e+00
8 7.4988511941705449e-01 -5.2345536588071093e+00 -6.0694489025295839e+00
9 -5.6748652076461674e+00 -3.6155005353015062e+00 -3.8960205269343655e+00
10 -1.6985487726687425e+00 3.3586465595352220e+00 -3.9313302972889002e+00
11 3.0645290480830667e-01 -1.1180223984570517e+01 6.5832137421124841e+00
12 -4.4891921700259347e+00 -4.1479969157235592e+00 4.6314455848790201e+00
13 4.3217028924633345e+00 -3.6856204342214225e+00 -3.0397864454481671e-01
14 -2.5849914165064707e+00 7.5606403552491512e+00 2.3174690493053731e+00
15 1.1796272962339260e-01 5.7288100295841362e+00 -9.7607016326972875e+00
16 5.7880766878601184e+00 -2.4198072924490344e+00 3.0510124864170507e+00
17 2.6948634470285198e+00 4.9491285704784493e+00 2.8470505948516216e+00
18 -1.3885896269097586e+00 -1.7319937370042313e+00 -1.4698594584039826e+00
19 1.3993184597149559e+00 -1.1797240539240345e+01 4.4955145029402199e-01
20 -3.6118153030811628e+00 -4.8252169436385737e+00 5.1301467326003083e+00
21 -1.3245618504864409e+00 1.0413638773882035e+01 2.6136063969881485e+00
22 -3.6531531607881618e-01 -1.2221686471408907e+01 3.4297492050272915e-01
23 2.1591154306811964e+00 -8.2020156536698485e-01 -4.8505116467228593e+00
24 5.8317944566991562e+00 -3.8285931693697965e+00 7.1438153964941415e+00
25 8.3117675961796262e+00 7.0110643410721547e+00 -3.1321086296777607e+00
26 -2.9593072762047514e+00 -7.3717349777411822e-01 5.3317823136164311e+00
27 -2.8851089719214054e+00 -8.5425149524249182e+00 -6.6688154620289835e+00
28 4.7313345552457529e+00 6.4894520960745865e+00 4.4358188230989617e+00
29 -6.6981970679986764e+00 1.1511660045027716e+01 -2.4612864290481729e-01
30 -2.9580050013088863e+00 1.2189750141569847e+01 -3.2455167441500565e+00
31 -4.5434783129378946e+00 1.9394948274115587e+00 9.6218495408600599e+00
32 4.5945894731298162e+00 -3.5624658959294715e+00 -3.5158925996077341e+00
1 3.6065103849699045e+00 3.3850045614132207e+00 -3.2099404138932623e+00
2 1.5272319527262948e+00 5.1159618338837785e+00 1.4386822600145812e+00
3 8.8889124738980918e-01 -1.2549265126891047e+01 -7.6286300397668594e-01
4 -2.5149887025850397e+00 -5.1630477798480570e+00 -5.7927560583462672e+00
5 -2.7577319227244645e+00 7.7337372091604548e+00 -1.6161053768723057e+00
6 2.9829137219776214e-01 4.9518159754561530e+00 -6.3319133869644395e-01
7 -8.7309179105045454e-01 3.7242971801707845e+00 3.1667500872406640e+00
8 7.4988511941697533e-01 -5.2345536588071431e+00 -6.0694489025296816e+00
9 -5.6748652076462358e+00 -3.6155005353015071e+00 -3.8960205269341404e+00
10 -1.6985487726686137e+00 3.3586465595355084e+00 -3.9313302972887927e+00
11 3.0645290480838572e-01 -1.1180223984570464e+01 6.5832137421123793e+00
12 -4.4891921700259259e+00 -4.1479969157236125e+00 4.6314455848788976e+00
13 4.3217028924633798e+00 -3.6856204342215526e+00 -3.0397864454471007e-01
14 -2.5849914165064791e+00 7.5606403552492631e+00 2.3174690493052812e+00
15 1.1796272962344825e-01 5.7288100295841273e+00 -9.7607016326974527e+00
16 5.7880766878599035e+00 -2.4198072924487954e+00 3.0510124864169175e+00
17 2.6948634470284509e+00 4.9491285704784609e+00 2.8470505948517495e+00
18 -1.3885896269096671e+00 -1.7319937370044067e+00 -1.4698594584041307e+00
19 1.3993184597150856e+00 -1.1797240539240288e+01 4.4955145029417165e-01
20 -3.6118153030813107e+00 -4.8252169436387415e+00 5.1301467326004531e+00
21 -1.3245618504865346e+00 1.0413638773882186e+01 2.6136063969881778e+00
22 -3.6531531607884909e-01 -1.2221686471408978e+01 3.4297492050278428e-01
23 2.1591154306812275e+00 -8.2020156536692501e-01 -4.8505116467226950e+00
24 5.8317944566992397e+00 -3.8285931693700967e+00 7.1438153964941540e+00
25 8.3117675961795374e+00 7.0110643410720712e+00 -3.1321086296778664e+00
26 -2.9593072762046271e+00 -7.3717349777414354e-01 5.3317823136164080e+00
27 -2.8851089719213050e+00 -8.5425149524249200e+00 -6.6688154620289044e+00
28 4.7313345552455530e+00 6.4894520960747961e+00 4.4358188230991802e+00
29 -6.6981970679986054e+00 1.1511660045027632e+01 -2.4612864290500908e-01
30 -2.9580050013088357e+00 1.2189750141569929e+01 -3.2455167441500277e+00
31 -4.5434783129378431e+00 1.9394948274115187e+00 9.6218495408601559e+00
32 4.5945894731298269e+00 -3.5624658959292090e+00 -3.5158925996075792e+00
...

7
unittest/force-styles/tests/atomic-pair-eam_alloy.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 5 May 2020
date_generated: Fri May 15 23:19:20 202
epsilon: 5.0e-12
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:21 202
epsilon: 5e-12
prerequisites: ! |
pair eam/alloy
pre_commands: ! ""
@ -10,6 +10,7 @@ input_file: in.metal
pair_style: eam/alloy
pair_coeff: ! |
* * CuNi.eam.alloy Cu Ni
extract: ! ""
natoms: 32
init_vdwl: -118.717513292074
init_coul: 0

138
unittest/force-styles/tests/atomic-pair-eam_alloy_real.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 15 Jun 2020
date_generated: Thu Jun 25 11:40:47 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:21 202
epsilon: 7.5e-12
prerequisites: ! |
pair eam/alloy
@ -13,78 +13,78 @@ pair_coeff: ! |
* * CuNi.eam.alloy Cu Ni
extract: ! ""
natoms: 32
init_vdwl: -2737.69103243003
init_vdwl: -2737.69103243002
init_coul: 0
init_stress: ! |2-
1.1764167914492630e+03 1.1205980824873152e+03 1.0864455580994877e+03 8.1647231129875934e+01 -2.5037139879631205e+01 -6.3600641311729632e+01
1.1764167914493003e+03 1.1205980824873511e+03 1.0864455580995223e+03 8.1647231129873333e+01 -2.5037139879634061e+01 -6.3600641311730442e+01
init_forces: ! |2
1 5.2672451511791571e+00 2.9722735284353401e+01 1.1075184641021506e+01
2 -1.0636773406463684e+01 -4.4073764067943728e+01 2.0771028937481248e+01
3 -2.2965537069495454e+01 9.7562921273648755e+01 -2.4642335703402438e+01
4 7.4656490760559127e+00 -5.4658324632906563e-01 -2.4960279603333927e+01
5 3.1230848773422942e+01 6.4617845424874886e+01 2.1933694652888928e+01
6 2.1832213719963605e+01 1.1143486075604935e+01 -3.4239959293183455e+00
7 -2.9357107589496898e+01 4.2158182777227005e+01 -8.5586094830391737e+00
8 -3.6073223340439661e+01 -2.4215275768396296e+01 2.9725386697629890e+01
9 1.4987399784928266e+01 -2.7061834122202470e+01 -1.3299771204450476e+01
10 -1.2413956598774377e+01 -7.6775514871436584e+01 -5.4742781546994578e+01
11 -2.1067380701478477e+01 -1.6615953683959319e+01 1.8476258567375464e+01
12 1.9461184824514678e+01 -3.8109085731939743e+01 -5.3661246617685698e+00
13 -1.4482196622742837e+01 1.5568716854391997e+01 -2.4158915065964425e+01
14 3.2825757431900875e+01 -1.1627824476982159e+01 3.5262711606238248e+01
15 -1.8746762621101752e+01 8.1538251436098452e+00 -1.0644311994127357e+01
16 4.8624977409645190e+01 -4.4113270120576303e+01 1.8303261804100114e+01
17 2.2698244093478909e+01 6.6392356130851752e+01 -7.1977884622409611e+00
18 -6.7980771356824789e+01 -1.4937345732539860e+01 -3.2011413553574002e+01
19 -7.8000063810705043e+01 -3.3213815725148109e+01 2.0380659433340828e+01
20 1.3799086550197625e+01 1.3483094603013749e+01 -2.1521630948739766e+01
21 8.5316643556023976e+01 1.4311382265670481e+01 1.3218228731927237e+00
22 3.1576126714640402e+00 -3.4015985036776200e+01 -8.2959114388958923e+00
23 1.9744512575830672e+01 6.1755929602595728e+01 -3.8176255063513352e+01
24 5.2798113388347907e+01 4.7195292661174186e+01 3.7832549147780398e+01
25 2.7490207016385277e+01 1.5425133021820687e+00 -2.2503456988828329e+01
26 -2.1990208289852045e+01 -7.4941647823295114e+01 6.1475112414163846e+01
27 2.5616643621116541e+01 -2.0334701161446000e+00 2.8572235129465353e+00
28 -4.7832347888405167e+00 2.6723575502863220e+01 3.5294244672040442e+01
29 2.6981880708270644e+01 4.4677369269953125e+01 -9.1942728940884999e-01
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32 -1.0162711573460452e+02 -2.1279270671809893e+01 -6.5117201231268016e+00
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13 -1.4482196622743244e+01 1.5568716854391928e+01 -2.4158915065963996e+01
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21 8.5316643556023323e+01 1.4311382265669604e+01 1.3218228731923811e+00
22 3.1576126714636104e+00 -3.4015985036776470e+01 -8.2959114388958959e+00
23 1.9744512575830775e+01 6.1755929602596041e+01 -3.8176255063513153e+01
24 5.2798113388346721e+01 4.7195292661173951e+01 3.7832549147780682e+01
25 2.7490207016385785e+01 1.5425133021820785e+00 -2.2503456988828525e+01
26 -2.1990208289852209e+01 -7.4941647823294090e+01 6.1475112414163817e+01
27 2.5616643621116772e+01 -2.0334701161448878e+00 2.8572235129472419e+00
28 -4.7832347888399553e+00 2.6723575502863451e+01 3.5294244672039667e+01
29 2.6981880708270705e+01 4.4677369269954326e+01 -9.1942728940860730e-01
30 -1.7901630000432078e+01 -2.7359294215609122e+01 -3.9336329099287752e+01
31 -1.2722584214742627e+00 -5.4089290760925913e+01 3.1561919199814835e+01
32 -1.0162711573460497e+02 -2.1279270671809819e+01 -6.5117201231272759e+00
run_vdwl: 13786.8231164129
run_coul: 0
run_stress: ! |2-
1.5453045758769309e+04 1.4324564159674526e+04 2.0339719265203345e+04 -4.3703985097767185e+02 -2.4828700331963573e+03 2.6371860977250676e+03
1.5453045758769322e+04 1.4324564159674677e+04 2.0339719265203443e+04 -4.3703985097767946e+02 -2.4828700331963387e+03 2.6371860977250767e+03
run_forces: ! |2
1 -4.1235070358044659e+03 -1.6712537087260623e+02 1.0285277274671844e+02
2 -1.7134569288200260e+03 5.6109874495911663e+02 1.5833880163322256e+03
3 7.0660491674313107e+02 1.9980947258587582e+02 3.5478310177110990e+02
4 -1.5805950092619389e+02 -6.3394860464940950e+02 -8.2522020103607213e+02
5 3.9405888405680394e+03 -3.4696561240376559e+03 -1.8565396295835055e+03
6 4.1907332132232949e+02 4.0962894944175537e+02 1.0986647025780044e+03
7 -9.6645970600745068e+02 -3.5911787935573295e+02 -2.2384719111997448e+01
8 1.0265438581270025e+03 2.0808489842263230e+03 2.0164534268299593e+02
9 1.1337966507234397e+02 -5.0396233184209956e+02 3.8179698908837855e+02
10 1.2342073717320160e+02 9.5758334207234370e+01 6.8799216904595795e+01
11 -1.5320242612327118e+02 7.0895437874334675e+01 2.8604566716136226e+00
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13 -2.4471242994052943e+02 -5.4264102607261088e+02 5.7696771921238769e+02
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17 -1.2156159328353674e+03 -4.3257815608068495e+02 -2.1345521131783940e+02
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20 -1.1696081099779099e+02 -8.3225560965709064e+01 -7.0457470193504179e+01
21 2.0598989260724796e+01 2.2356469079280821e+01 -7.9554177550795458e+01
22 -2.9312564165082662e+01 -5.9822361803205673e+01 -8.0777528003415412e+01
23 1.1532179753142320e+02 7.6103559438211744e+02 -5.6029347839975208e+02
24 -1.3770034997569367e+03 -2.7507426940749701e+02 3.3464942960699559e+03
25 5.1243904877931982e+02 -2.7117746030264681e+02 3.9984232018060953e+02
26 1.0172211816330174e+03 -9.5258495026629555e+02 -3.7013789400208352e+03
27 -9.3684148116059225e+02 4.9006556088962600e+02 4.5089073710681248e+02
28 2.6547988549156657e+03 5.0325157403920872e+02 5.1846329264498263e+03
29 1.3361686744155916e+03 2.5910193784510094e-01 1.0501345350932172e+03
30 4.1083282961451692e+02 6.3716214702023012e+02 -3.1059177937091031e+03
31 2.2436377537176742e+02 -5.0079917535823097e+02 6.8158392999295370e+02
32 -2.4717482535028790e+02 -1.4570181605226207e+02 -2.8412607206596493e+02
1 -4.1235070358044668e+03 -1.6712537087260520e+02 1.0285277274671405e+02
2 -1.7134569288200307e+03 5.6109874495911788e+02 1.5833880163322276e+03
3 7.0660491674313198e+02 1.9980947258588313e+02 3.5478310177110654e+02
4 -1.5805950092619483e+02 -6.3394860464941223e+02 -8.2522020103607667e+02
5 3.9405888405680421e+03 -3.4696561240376536e+03 -1.8565396295835046e+03
6 4.1907332132233353e+02 4.0962894944175650e+02 1.0986647025780062e+03
7 -9.6645970600745250e+02 -3.5911787935573318e+02 -2.2384719111998045e+01
8 1.0265438581270096e+03 2.0808489842263421e+03 2.0164534268300017e+02
9 1.1337966507234950e+02 -5.0396233184210274e+02 3.8179698908837901e+02
10 1.2342073717320214e+02 9.5758334207235251e+01 6.8799216904596193e+01
11 -1.5320242612327121e+02 7.0895437874334348e+01 2.8604566716136297e+00
12 8.6000100331177293e+02 -1.3442535831934202e+02 -6.4193775682228181e+02
13 -2.4471242994052943e+02 -5.4264102607261248e+02 5.7696771921238803e+02
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17 -1.2156159328353722e+03 -4.3257815608069222e+02 -2.1345521131784184e+02
18 3.0311750850899085e+02 3.4429089555337634e+02 -7.3709708806569211e+02
19 1.2045122218993008e+03 -9.7593750646130115e+02 5.4415371253339413e+02
20 -1.1696081099778976e+02 -8.3225560965708397e+01 -7.0457470193503610e+01
21 2.0598989260725048e+01 2.2356469079280600e+01 -7.9554177550794435e+01
22 -2.9312564165085789e+01 -5.9822361803207244e+01 -8.0777528003416975e+01
23 1.1532179753142128e+02 7.6103559438211857e+02 -5.6029347839975253e+02
24 -1.3770034997569403e+03 -2.7507426940749690e+02 3.3464942960699618e+03
25 5.1243904877932528e+02 -2.7117746030266056e+02 3.9984232018061857e+02
26 1.0172211816330166e+03 -9.5258495026630271e+02 -3.7013789400208348e+03
27 -9.3684148116058168e+02 4.9006556088962077e+02 4.5089073710681362e+02
28 2.6547988549156607e+03 5.0325157403920798e+02 5.1846329264498172e+03
29 1.3361686744155759e+03 2.5910193783558044e-01 1.0501345350932138e+03
30 4.1083282961451374e+02 6.3716214702024570e+02 -3.1059177937091081e+03
31 2.2436377537176998e+02 -5.0079917535823370e+02 6.8158392999295666e+02
32 -2.4717482535028950e+02 -1.4570181605226253e+02 -2.8412607206596545e+02
...

120
unittest/force-styles/tests/atomic-pair-eam_cd.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Tue May 26 20:03:05 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:21 202
epsilon: 5e-12
prerequisites: ! |
pair eam/cd
@ -18,73 +18,73 @@ init_coul: 0
init_stress: ! |2-
2.9506366554526057e+01 2.9183156291462467e+01 2.2317338076293908e+01 7.8583791220531909e+00 -9.3405164902515037e-01 8.4666514895851674e-01
init_forces: ! |2
8 -2.4869435740552553e-01 -1.5298234036351193e+00 -5.6136782868493929e-01
11 -7.8479707378783470e-01 -6.2993144003952650e-01 6.3942912806742538e-02
13 5.1991737344816569e-01 6.7753655352037012e-01 -4.2253607965493278e-01
18 -3.9298044850749392e+00 -1.5616705686457237e+00 -1.9169690454319406e+00
29 1.4880693724627443e+00 3.4962901394738459e+00 -3.6870129713529731e-01
4 4.2543046025430409e-01 -9.7237717899675247e-01 -9.7112607187150968e-01
9 -4.2108161421119106e-01 -2.9949246698097637e-01 -9.3932212660285425e-02
15 -7.7157402671072195e-01 1.5433523699023526e+00 -1.1154686038399619e+00
22 -2.8479665623063127e-01 -2.0662756239881088e+00 8.5531412410115235e-02
25 2.5703560958845761e+00 1.5017045624035867e+00 -1.2891287546837082e-01
3 -9.4232987410053415e-01 1.1082132149610051e+00 -6.0528613124462960e-01
10 -2.8152383871264947e-01 -1.1137434307914110e-01 -7.1867606993919331e-01
16 2.3792194263108479e+00 -1.1517250843115308e+00 -8.5608007405620912e-01
21 1.5557741490667962e+00 1.8190718432784665e+00 1.1512890981095971e+00
26 -1.5195238476052606e+00 -1.6777841889809055e+00 1.0403478088066254e+00
7 -1.1000745798633114e+00 1.2927057431364277e+00 -5.4805856173194900e-01
12 1.6023499560633787e+00 -9.5043452748253199e-01 -5.8226183937413556e-01
17 4.6467342830101427e-01 1.9805101621906501e-01 9.4641157980653201e-01
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11 -7.8479707378783470e-01 -6.2993144003952650e-01 6.3942912806742538e-02
12 1.6023499560633787e+00 -9.5043452748253199e-01 -5.8226183937413556e-01
13 5.1991737344816569e-01 6.7753655352037012e-01 -4.2253607965493278e-01
14 4.9549568226318896e-01 -4.1181460409607018e-01 1.3866568249615758e+00
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20 5.4305126854535335e-01 -4.8099876642087785e-01 3.1812577373055106e-01
21 1.5557741490667962e+00 1.8190718432784665e+00 1.1512890981095971e+00
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26 -1.5195238476052606e+00 -1.6777841889809055e+00 1.0403478088066254e+00
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28 -3.6511047426411991e-01 2.5754364039640887e-01 1.2582168570354349e-01
29 1.4880693724627443e+00 3.4962901394738459e+00 -3.6870129713529731e-01
30 -4.8386802956274799e-01 6.7845093285518510e-01 -7.2822185494105651e-01
31 -8.5629870279800413e-01 -1.3626475979016444e+00 2.4555267483126282e+00
32 -2.6135587355983043e+00 -1.5330500443455732e+00 -6.7557011932914857e-01
run_vdwl: -77.65496555698
run_coul: 0
run_stress: ! |2-
2.8585743222299783e+01 2.8300763599883620e+01 2.1800410375921810e+01 7.4500400291680950e+00 -1.0636039604288940e+00 8.4740666819864296e-01
run_forces: ! |2
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11 -7.6679766845686814e-01 -6.3322365651311130e-01 4.7728049772552503e-02
13 5.0939531182086928e-01 6.8413494991310242e-01 -4.2098815476105311e-01
18 -3.6892936686513820e+00 -1.4556828938869788e+00 -1.8103278324839420e+00
29 1.3407876110200074e+00 3.3111406589372017e+00 -3.3732975630652123e-01
4 4.0807816914053147e-01 -9.4566550283660311e-01 -9.5348608946481239e-01
9 -4.1823699825935307e-01 -3.0754071802614963e-01 -1.1183696132595670e-01
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22 -2.2054525313872317e-01 -1.9984312218234146e+00 7.1900794989121525e-02
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28 -3.7176754911744125e-01 2.5654240520686689e-01 1.3306741973778954e-01
32 -2.5983287754819857e+00 -1.4915067587850344e+00 -6.6646013114343972e-01
1 3.4169448683529990e-01 -3.1004791972686529e-02 -2.4769580345365880e-01
2 -8.5490517434075847e-02 -2.1659172685616215e-01 5.0142370520318835e-01
3 -9.4063283702315814e-01 1.0775755551349597e+00 -5.9775647301115542e-01
4 4.0807816914053147e-01 -9.4566550283660311e-01 -9.5348608946481239e-01
5 -7.2493198432645400e-01 5.4807444983935638e-01 4.8889246609771136e-01
6 -5.5245666180980457e-01 6.4138882034278044e-01 -4.8007835354561723e-01
7 -1.0741108869644040e+00 1.2831430885766124e+00 -5.4667017037232546e-01
8 -2.7151053004591208e-01 -1.5287399675025755e+00 -5.4534089864381885e-01
9 -4.1823699825935307e-01 -3.0754071802614963e-01 -1.1183696132595670e-01
10 -2.5002184738752448e-01 -1.0198477234944650e-01 -6.6684588027858072e-01
11 -7.6679766845686814e-01 -6.3322365651311130e-01 4.7728049772552503e-02
12 1.5816856488010231e+00 -9.1902882640923744e-01 -5.6535909175480059e-01
13 5.0939531182086928e-01 6.8413494991310242e-01 -4.2098815476105311e-01
14 5.0573882893138455e-01 -3.8622187936633440e-01 1.3985322998607304e+00
15 -7.2508155408548902e-01 1.5144677531296626e+00 -1.0864955300224399e+00
16 2.2898405388879040e+00 -1.1378953314614961e+00 -8.4272711131861044e-01
17 4.7161383076462332e-01 1.9565174525684229e-01 9.3819195032752134e-01
18 -3.6892936686513820e+00 -1.4556828938869788e+00 -1.8103278324839420e+00
19 -2.3085159711941969e+00 -2.9612141261464395e+00 3.7188702337674601e-01
20 5.3179718158105560e-01 -4.7602396117212981e-01 3.0623145836571120e-01
21 1.4790878931837190e+00 1.7136887929621036e+00 1.1269633038157936e+00
22 -2.2054525313872317e-01 -1.9984312218234146e+00 7.1900794989121525e-02
23 1.2244927661586273e+00 1.8328418245722449e+00 -3.2381249699480508e-01
24 4.2941840668820070e+00 1.9468832898802828e+00 2.2380972699887196e+00
25 2.4910528464915269e+00 1.4658890698067975e+00 -1.3869148162687062e-01
26 -1.4106451720861932e+00 -1.5618537601149505e+00 9.7574227521752288e-01
27 2.0890840531702448e-01 3.5786474239715432e-01 6.2130307644364287e-02
28 -3.7176754911744125e-01 2.5654240520686689e-01 1.3306741973778954e-01
29 1.3407876110200074e+00 3.3111406589372017e+00 -3.3732975630652123e-01
30 -4.5762456300468696e-01 6.6407205464735841e-01 -6.9428727830465098e-01
31 -8.1236514734795273e-01 -1.3407493053805772e+00 2.3754011704155875e+00
32 -2.5983287754819857e+00 -1.4915067587850344e+00 -6.6646013114343972e-01
...

120
unittest/force-styles/tests/atomic-pair-eam_cd_old.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Thu May 28 06:23:01 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:21 202
epsilon: 5e-12
prerequisites: ! |
pair eam/cd/old
@ -18,73 +18,73 @@ init_coul: 0
init_stress: ! |2-
2.9405509133096274e+01 2.9077568336065784e+01 2.2113739361139935e+01 7.8904933627522267e+00 -9.3663625990408816e-01 8.1130320719355153e-01
init_forces: ! |2
8 -2.4395655011794004e-01 -1.5333218084741596e+00 -5.5245484545491697e-01
11 -7.8706069939087697e-01 -6.3256079782490671e-01 5.4125643283892681e-02
13 5.1518155226706963e-01 6.8274677994766197e-01 -4.2850986846545980e-01
18 -3.9256582801572564e+00 -1.5618588551742114e+00 -1.9139821131009855e+00
29 1.4999378064208269e+00 3.4792718713414832e+00 -3.6648974322266664e-01
4 4.2464232689549453e-01 -9.7164204677538535e-01 -9.7219077261848585e-01
9 -4.1883835783416828e-01 -2.9640623407730660e-01 -9.3659089760684641e-02
15 -7.7638636434137465e-01 1.5329378947070542e+00 -1.1035208637789840e+00
22 -2.8700086895519467e-01 -2.0643765194685284e+00 8.5229634089584366e-02
25 2.5743829864820831e+00 1.5066523137107746e+00 -1.2624906599123387e-01
3 -9.0726681299683187e-01 1.0619426753822845e+00 -5.8362819906686325e-01
10 -2.7746664677947930e-01 -9.9414875982860917e-02 -6.9345163681304967e-01
16 2.3481539742343385e+00 -1.1310953819765714e+00 -8.5356283146096967e-01
21 1.5363256394734701e+00 1.8113878750853332e+00 1.1372797726733304e+00
26 -1.5263877243918971e+00 -1.6426898707601700e+00 1.0185360426954311e+00
7 -1.0984506174307791e+00 1.2895286552767053e+00 -5.4447897480978547e-01
12 1.6057913185256654e+00 -9.4698230673325845e-01 -5.8571244556639712e-01
17 4.6309553650227248e-01 1.9577141871283613e-01 9.4588389196297584e-01
30 -4.8103274177570204e-01 6.7765823339012321e-01 -7.2776907743413610e-01
2 -9.6746966328518896e-02 -2.0660058647238458e-01 5.1376678118360786e-01
19 -2.4660378601709181e+00 -3.1428997639171015e+00 3.6929505266594292e-01
24 4.6125255774631988e+00 2.0934708458658551e+00 2.3354130173781136e+00
27 1.6537006967519022e-01 4.0030582114974539e-01 7.6202897807556333e-02
6 -5.5673454781795384e-01 6.4352466176927337e-01 -5.0416324732898266e-01
20 5.3753132262499415e-01 -4.8016263425435718e-01 3.2102890572308612e-01
31 -8.5335875768564051e-01 -1.3518208677019026e+00 2.4663641279666662e+00
5 -7.4639221870381012e-01 5.6748273743689703e-01 5.0398965766459269e-01
28 -3.3427836201448913e-01 2.2430792656431101e-01 1.1564659047727996e-01
32 -2.6142628689137353e+00 -1.5189868845729886e+00 -6.7390297673000232e-01
1 3.7750702521380647e-01 -1.2775122604877289e-02 -2.3192012230744505e-01
2 -9.6746966328518896e-02 -2.0660058647238458e-01 5.1376678118360786e-01
3 -9.0726681299683187e-01 1.0619426753822845e+00 -5.8362819906686325e-01
4 4.2464232689549453e-01 -9.7164204677538535e-01 -9.7219077261848585e-01
5 -7.4639221870381012e-01 5.6748273743689703e-01 5.0398965766459269e-01
6 -5.5673454781795384e-01 6.4352466176927337e-01 -5.0416324732898266e-01
7 -1.0984506174307791e+00 1.2895286552767053e+00 -5.4447897480978547e-01
8 -2.4395655011794004e-01 -1.5333218084741596e+00 -5.5245484545491697e-01
9 -4.1883835783416828e-01 -2.9640623407730660e-01 -9.3659089760684641e-02
10 -2.7746664677947930e-01 -9.9414875982860917e-02 -6.9345163681304967e-01
11 -7.8706069939087697e-01 -6.3256079782490671e-01 5.4125643283892681e-02
12 1.6057913185256654e+00 -9.4698230673325845e-01 -5.8571244556639712e-01
13 5.1518155226706963e-01 6.8274677994766197e-01 -4.2850986846545980e-01
14 4.9905260884493080e-01 -4.3548863736972288e-01 1.3704420563876023e+00
15 -7.7638636434137465e-01 1.5329378947070542e+00 -1.1035208637789840e+00
16 2.3481539742343385e+00 -1.1310953819765714e+00 -8.5356283146096967e-01
17 4.6309553650227248e-01 1.9577141871283613e-01 9.4588389196297584e-01
18 -3.9256582801572564e+00 -1.5618588551742114e+00 -1.9139821131009855e+00
19 -2.4660378601709181e+00 -3.1428997639171015e+00 3.6929505266594292e-01
20 5.3753132262499415e-01 -4.8016263425435718e-01 3.2102890572308612e-01
21 1.5363256394734701e+00 1.8113878750853332e+00 1.1372797726733304e+00
22 -2.8700086895519467e-01 -2.0643765194685284e+00 8.5229634089584366e-02
23 1.2378195011832249e+00 1.8620934838003551e+00 -3.5755819804861416e-01
24 4.6125255774631988e+00 2.0934708458658551e+00 2.3354130173781136e+00
25 2.5743829864820831e+00 1.5066523137107746e+00 -1.2624906599123387e-01
26 -1.5263877243918971e+00 -1.6426898707601700e+00 1.0185360426954311e+00
27 1.6537006967519022e-01 4.0030582114974539e-01 7.6202897807556333e-02
28 -3.3427836201448913e-01 2.2430792656431101e-01 1.1564659047727996e-01
29 1.4999378064208269e+00 3.4792718713414832e+00 -3.6648974322266664e-01
30 -4.8103274177570204e-01 6.7765823339012321e-01 -7.2776907743413610e-01
31 -8.5335875768564051e-01 -1.3518208677019026e+00 2.4663641279666662e+00
32 -2.6142628689137353e+00 -1.5189868845729886e+00 -6.7390297673000232e-01
run_vdwl: -77.5908146669562
run_coul: 0
run_stress: ! |2-
2.8485191578893058e+01 2.8198695634641155e+01 2.1600480977108983e+01 7.4831961344053015e+00 -1.0657036014691093e+00 8.1083296213634959e-01
run_forces: ! |2
8 -2.6687662328951439e-01 -1.5323983128806480e+00 -5.3650003340444363e-01
11 -7.6894416406912669e-01 -6.3558503412677736e-01 3.8197957557271150e-02
13 5.0470405196269419e-01 6.8947168162484451e-01 -4.2691120946149397e-01
18 -3.6854522670425158e+00 -1.4559988082140753e+00 -1.8074005610504837e+00
29 1.3524738452403593e+00 3.2946498298818288e+00 -3.3499173170850133e-01
4 4.0729758180114273e-01 -9.4491662268062182e-01 -9.5450134374689677e-01
9 -4.1599974909284382e-01 -3.0446259231679634e-01 -1.1153295601432243e-01
15 -7.2971570976124900e-01 1.5042763436302977e+00 -1.0747802112135652e+00
22 -2.2250198294686541e-01 -1.9965841181629400e+00 7.1747050733221227e-02
25 2.4950084662696983e+00 1.4707797579395552e+00 -1.3594695871930362e-01
3 -9.0534014592010392e-01 1.0332760987936294e+00 -5.7650969402625052e-01
10 -2.4598170004171149e-01 -9.1061063106574108e-02 -6.4286211566594620e-01
16 2.2585093380006076e+00 -1.1168061549089283e+00 -8.4057202310250323e-01
21 1.4601582272558056e+00 1.7066533856947079e+00 1.1129911037189397e+00
26 -1.4181737451422176e+00 -1.5291168458460618e+00 9.5602794273735947e-01
7 -1.0726809843117340e+00 1.2799606830754382e+00 -5.4314026901401546e-01
12 1.5850988167998827e+00 -9.1572194416915975e-01 -5.6882585734207169e-01
17 4.7006057082843539e-01 1.9337850521959463e-01 9.3772077301591306e-01
30 -4.5467752591799759e-01 6.6316947806197213e-01 -6.9376708110580343e-01
2 -8.8659229971455075e-02 -2.1347769705954714e-01 5.0057777700323369e-01
19 -2.3079714228833410e+00 -2.9608093698018987e+00 3.7108228042443869e-01
24 4.2950019630782688e+00 1.9475688188592346e+00 2.2351682655037335e+00
27 1.7749931668796490e-01 3.8675424964670363e-01 5.9748810010048489e-02
6 -5.4727635910881256e-01 6.3807859667675315e-01 -4.7985870047603307e-01
20 5.2623598439294483e-01 -4.7516744794791216e-01 3.0914307217963943e-01
31 -8.0935941564949265e-01 -1.3301958218136074e+00 2.3859777045237114e+00
5 -7.2603632278983410e-01 5.5101408460680934e-01 4.8498734148834588e-01
28 -3.4089135725955205e-01 2.2341523534112284e-01 1.2257324449666285e-01
32 -2.5991916652162788e+00 -1.4776784092373672e+00 -6.6499163713851406e-01
1 3.4051925606376454e-01 -2.6258862226114895e-02 -2.5087755767694686e-01
2 -8.8659229971455075e-02 -2.1347769705954714e-01 5.0057777700323369e-01
3 -9.0534014592010392e-01 1.0332760987936294e+00 -5.7650969402625052e-01
4 4.0729758180114273e-01 -9.4491662268062182e-01 -9.5450134374689677e-01
5 -7.2603632278983410e-01 5.5101408460680934e-01 4.8498734148834588e-01
6 -5.4727635910881256e-01 6.3807859667675315e-01 -4.7985870047603307e-01
7 -1.0726809843117340e+00 1.2799606830754382e+00 -5.4314026901401546e-01
8 -2.6687662328951439e-01 -1.5323983128806480e+00 -5.3650003340444363e-01
9 -4.1599974909284382e-01 -3.0446259231679634e-01 -1.1153295601432243e-01
10 -2.4598170004171149e-01 -9.1061063106574108e-02 -6.4286211566594620e-01
11 -7.6894416406912669e-01 -6.3558503412677736e-01 3.8197957557271150e-02
12 1.5850988167998827e+00 -9.1572194416915975e-01 -5.6882585734207169e-01
13 5.0470405196269419e-01 6.8947168162484451e-01 -4.2691120946149397e-01
14 5.0915603335540283e-01 -4.0999165632064422e-01 1.3825486730786496e+00
15 -7.2971570976124900e-01 1.5042763436302977e+00 -1.0747802112135652e+00
16 2.2585093380006076e+00 -1.1168061549089283e+00 -8.4057202310250323e-01
17 4.7006057082843539e-01 1.9337850521959463e-01 9.3772077301591306e-01
18 -3.6854522670425158e+00 -1.4559988082140753e+00 -1.8074005610504837e+00
19 -2.3079714228833410e+00 -2.9608093698018987e+00 3.7108228042443869e-01
20 5.2623598439294483e-01 -4.7516744794791216e-01 3.0914307217963943e-01
21 1.4601582272558056e+00 1.7066533856947079e+00 1.1129911037189397e+00
22 -2.2250198294686541e-01 -1.9965841181629400e+00 7.1747050733221227e-02
23 1.2240069186776739e+00 1.8337840117671826e+00 -3.2452205560407349e-01
24 4.2950019630782688e+00 1.9475688188592346e+00 2.2351682655037335e+00
25 2.4950084662696983e+00 1.4707797579395552e+00 -1.3594695871930362e-01
26 -1.4181737451422176e+00 -1.5291168458460618e+00 9.5602794273735947e-01
27 1.7749931668796490e-01 3.8675424964670363e-01 5.9748810010048489e-02
28 -3.4089135725955205e-01 2.2341523534112284e-01 1.2257324449666285e-01
29 1.3524738452403593e+00 3.2946498298818288e+00 -3.3499173170850133e-01
30 -4.5467752591799759e-01 6.6316947806197213e-01 -6.9376708110580343e-01
31 -8.0935941564949265e-01 -1.3301958218136074e+00 2.3859777045237114e+00
32 -2.5991916652162788e+00 -1.4776784092373672e+00 -6.6499163713851406e-01
...

130
unittest/force-styles/tests/atomic-pair-eam_cd_real.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 15 Jun 2020
date_generated: Thu Jun 25 15:30:51 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:21 202
epsilon: 5e-12
prerequisites: ! |
pair eam/cd
@ -17,75 +17,75 @@ natoms: 32
init_vdwl: -1785.33573859861
init_coul: 0
init_stress: ! |2-
6.8043301174259739e+02 6.7297960563391212e+02 5.1465006825793432e+02 1.8121853680469485e+02 -2.1539743820861840e+01 1.9524563154151586e+01
6.8043301174259761e+02 6.7297960563391200e+02 5.1465006825793444e+02 1.8121853680469479e+02 -2.1539743820861666e+01 1.9524563154151824e+01
init_forces: ! |2
8 -5.7350284149741624e+00 -3.5278567560873412e+01 -1.2945450320411185e+01
11 -1.8097851375135637e+01 -1.4526564839671716e+01 1.4745586739847019e+00
13 1.1989580066351607e+01 1.5624364891748142e+01 -9.7439139691488030e+00
18 -9.0623448888489833e+01 -3.6012980670109037e+01 -4.4206358603667979e+01
29 3.4315696679075806e+01 8.0626370079554022e+01 -8.5024543289523695e+00
4 9.8106599747837144e+00 -2.2423551582732831e+01 -2.2394700365566653e+01
9 -9.7103731975151177e+00 -6.9064607099453728e+00 -2.1661283927312738e+00
15 -1.7792920650091148e+01 3.5590552950398063e+01 -2.5723318396810825e+01
22 -6.5675672460417749e+00 -4.7649450274482049e+01 1.9724013269199872e+00
25 5.9273822696594358e+01 3.4630131644829056e+01 -2.9728016814706639e+00
3 -2.1730644235860989e+01 2.5556005146056687e+01 -1.3958230488587832e+01
10 -6.4920942773028782e+00 -2.5683534959198733e+00 -1.6573064725963313e+01
16 5.4866106162193525e+01 -2.6559412741299443e+01 -1.9741676495697597e+01
21 3.5877005997488176e+01 4.1948795376449915e+01 2.6549358660124593e+01
26 -3.5041054144373000e+01 -3.8690624501424864e+01 2.3990991622029867e+01
7 -2.5368323752589127e+01 2.9810504132177154e+01 -1.2638531317689472e+01
12 3.6951069676944783e+01 -2.1917541992301505e+01 -1.3427277677714791e+01
17 1.0715624362332361e+01 4.5671651640165596e+00 2.1824770610292802e+01
30 -1.1158262405262283e+01 1.5645450981201234e+01 -1.6793195768740460e+01
2 -2.1575934430928174e+00 -4.8375617933428616e+00 1.1868004064201370e+01
1 8.7363936089779699e+00 -4.0061891709735753e-01 -5.2750678284773107e+00
2 -2.1575934430928165e+00 -4.8375617933428607e+00 1.1868004064201370e+01
3 -2.1730644235860975e+01 2.5556005146056709e+01 -1.3958230488587796e+01
4 9.8106599747837162e+00 -2.2423551582732884e+01 -2.2394700365566706e+01
5 -1.7188199887458431e+01 1.3020595354001870e+01 1.1713947051593557e+01
6 -1.2960045695799428e+01 1.4917602053253173e+01 -1.1634623653327418e+01
7 -2.5368323752589124e+01 2.9810504132177154e+01 -1.2638531317689470e+01
8 -5.7350284149741588e+00 -3.5278567560873405e+01 -1.2945450320411185e+01
9 -9.7103731975151177e+00 -6.9064607099453683e+00 -2.1661283927312853e+00
10 -6.4920942773028836e+00 -2.5683534959199092e+00 -1.6573064725963359e+01
11 -1.8097851375135640e+01 -1.4526564839671718e+01 1.4745586739847021e+00
12 3.6951069676944790e+01 -2.1917541992301501e+01 -1.3427277677714789e+01
13 1.1989580066351609e+01 1.5624364891748140e+01 -9.7439139691488137e+00
14 1.1426402460118316e+01 -9.4966708566757578e+00 3.1977067658213798e+01
15 -1.7792920650091144e+01 3.5590552950398035e+01 -2.5723318396810786e+01
16 5.4866106162193503e+01 -2.6559412741299433e+01 -1.9741676495697597e+01
17 1.0715624362332365e+01 4.5671651640165614e+00 2.1824770610292806e+01
18 -9.0623448888489847e+01 -3.6012980670109037e+01 -4.4206358603667979e+01
19 -5.6881035489195945e+01 -7.2486978424465079e+01 8.5346400279864998e+00
20 1.2523060387800896e+01 -1.1092095621986930e+01 7.3361549932744241e+00
21 3.5877005997488176e+01 4.1948795376449915e+01 2.6549358660124597e+01
22 -6.5675672460417234e+00 -4.7649450274482064e+01 1.9724013269199587e+00
23 2.8557983431932612e+01 4.2922771735639664e+01 -8.2298364085589846e+00
24 1.0635249022606776e+02 4.8261805685832684e+01 5.3930408354403887e+01
27 4.5450128358507476e+00 8.5625984164024569e+00 1.8060331715170475e+00
6 -1.2960045695799433e+01 1.4917602053253173e+01 -1.1634623653327418e+01
20 1.2523060387800900e+01 -1.1092095621986928e+01 7.3361549932744214e+00
31 -1.9746718194509153e+01 -3.1423401701143103e+01 5.6625794900273178e+01
5 -1.7188199887458431e+01 1.3020595354001873e+01 1.1713947051593561e+01
28 -8.4196479821767927e+00 5.9390977389974946e+00 2.9015171484281339e+00
32 -6.0270099286644097e+01 -3.5352975667087023e+01 -1.5579017839726889e+01
1 8.7363936089779717e+00 -4.0061891709735753e-01 -5.2750678284773072e+00
14 1.1426402460118315e+01 -9.4966708566757614e+00 3.1977067658213787e+01
23 2.8557983431932612e+01 4.2922771735639678e+01 -8.2298364085589899e+00
25 5.9273822696594358e+01 3.4630131644829120e+01 -2.9728016814706089e+00
26 -3.5041054144373000e+01 -3.8690624501424864e+01 2.3990991622029867e+01
27 4.5450128358507227e+00 8.5625984164024338e+00 1.8060331715170492e+00
28 -8.4196479821767962e+00 5.9390977389974946e+00 2.9015171484281326e+00
29 3.4315696679075756e+01 8.0626370079554093e+01 -8.5024543289523482e+00
30 -1.1158262405262278e+01 1.5645450981201224e+01 -1.6793195768740453e+01
31 -1.9746718194509157e+01 -3.1423401701143103e+01 5.6625794900273171e+01
32 -6.0270099286644076e+01 -3.5352975667087023e+01 -1.5579017839726909e+01
run_vdwl: 50833.2095623296
run_coul: 0
run_stress: ! |2-
1.1422757276809528e+06 6.4698538309370587e+05 4.1051148563743639e+05 9.5363304679864508e+04 -1.8362039585635712e+05 -1.1661012466179539e+05
1.1422757276809535e+06 6.4698538309370563e+05 4.1051148563743685e+05 9.5363304679863315e+04 -1.8362039585635814e+05 -1.1661012466179531e+05
run_forces: ! |2
8 -7.4661838460394447e+03 -1.1211419092422286e+03 -9.9785680647352237e+03
11 -1.2156739748086065e+03 -2.5965260670035150e+03 1.0931787195989891e+03
13 1.8896681608362815e+00 4.8691607259253615e+00 -1.2350445460364599e+00
18 9.6833281561496918e+01 2.3040573196963848e+02 -5.8045206738908905e+02
29 -1.1522875720670490e+04 2.1859177429597104e+04 6.6026924351739190e+03
4 8.2866585144562814e+03 2.1987889627894292e+03 -7.3269584596262430e+03
9 -4.6751202227701178e+04 -4.5455389599126109e+04 6.9310666457731364e+04
15 -1.7479956445491218e+03 -1.6324715355756180e+03 -3.8088738011660148e+03
22 5.9705595976766408e+05 -7.3498559170154767e+04 -2.8830207944910129e+05
25 -6.2964336519821500e+05 1.0487031227925362e+06 -4.2163928496550000e+05
3 -3.9919676312365680e+05 -2.9469092131577781e+05 4.7182000013219666e+04
10 1.7089467526999904e+03 1.5998419382683467e+03 3.7660701226776023e+03
16 -6.0049578751180682e+05 6.0547722741760917e+04 2.7117954880042706e+05
21 -6.4190745440347127e+03 -5.4746193210828164e+02 9.9912667127815421e+03
26 -1.2400361710263705e+02 -1.6482646184110337e+02 -1.3181023673232635e+03
7 -4.4527084366605749e+01 1.2083311421562247e+02 1.4090365320304585e+02
12 -9.1471177123676614e+02 8.8769239275791806e+03 2.4590954021189188e+02
17 1.0955176820986494e+06 -7.3097457868150948e+05 3.0732902700087230e+05
30 -8.8479117293965359e+00 3.9144652621120715e+00 -2.5741472917180555e+00
2 -7.6357102464059466e+01 1.1233035238477746e+03 -6.8826275473684859e+02
19 1.7252084357421222e+03 -1.1971214382248461e+03 9.6479329686047180e+01
24 -9.4115440774054568e+03 1.4868082917729369e+04 9.5344712883688553e+03
27 -2.0206241875051235e+03 8.9736344917421525e+02 2.7371544379914644e+02
6 -8.7269440254898427e+00 -4.2871068258170384e+00 -2.8071174977249303e+01
20 1.3147736477952498e+04 4.5528169367928713e+03 1.4550409304372299e+04
31 1.6062724190796675e+02 -3.5009702848199751e+01 1.5780906691469211e+01
1 -6.8825417922686768e+02 -6.9446834170851105e+01 -8.7132365430256675e+02
2 -7.6357102464059423e+01 1.1233035238477735e+03 -6.8826275473684734e+02
3 -3.9919676312365674e+05 -2.9469092131577787e+05 4.7182000013219702e+04
4 8.2866585144562814e+03 2.1987889627894288e+03 -7.3269584596262494e+03
5 4.6327746018426421e+02 -4.2009134275606988e+02 -2.3788165159758432e+03
28 1.2720985720833841e+02 1.6004798320652958e+02 1.3546485540637436e+03
32 -1.5462086679694039e+03 -9.9085693678647149e+03 -6.7979735229861799e+03
1 -6.8825417922686677e+02 -6.9446834170851020e+01 -8.7132365430256550e+02
14 3.2489354130384271e+01 -1.8199012589513091e+00 -1.2103425811994843e+01
23 9.7820842419642543e+02 -3.4289927091667496e+03 1.0679111325906679e+03
6 -8.7269440254898623e+00 -4.2871068258170464e+00 -2.8071174977249292e+01
7 -4.4527084366606331e+01 1.2083311421562198e+02 1.4090365320304448e+02
8 -7.4661838460394392e+03 -1.1211419092422277e+03 -9.9785680647352146e+03
9 -4.6751202227701106e+04 -4.5455389599126021e+04 6.9310666457731480e+04
10 1.7089467526999974e+03 1.5998419382683530e+03 3.7660701226776137e+03
11 -1.2156739748086090e+03 -2.5965260670035136e+03 1.0931787195989884e+03
12 -9.1471177123677103e+02 8.8769239275792152e+03 2.4590954021189071e+02
13 1.8896681608363186e+00 4.8691607259253598e+00 -1.2350445460363511e+00
14 3.2489354130384342e+01 -1.8199012589513384e+00 -1.2103425811994835e+01
15 -1.7479956445491289e+03 -1.6324715355756241e+03 -3.8088738011660262e+03
16 -6.0049578751180659e+05 6.0547722741760830e+04 2.7117954880042735e+05
17 1.0955176820986504e+06 -7.3097457868151064e+05 3.0732902700087085e+05
18 9.6833281561496960e+01 2.3040573196963862e+02 -5.8045206738908939e+02
19 1.7252084357421229e+03 -1.1971214382248465e+03 9.6479329686047492e+01
20 1.3147736477952492e+04 4.5528169367928685e+03 1.4550409304372291e+04
21 -6.4190745440347182e+03 -5.4746193210828221e+02 9.9912667127815548e+03
22 5.9705595976766385e+05 -7.3498559170154767e+04 -2.8830207944910158e+05
23 9.7820842419642599e+02 -3.4289927091667382e+03 1.0679111325906649e+03
24 -9.4115440774054550e+03 1.4868082917729362e+04 9.5344712883688589e+03
25 -6.2964336519821582e+05 1.0487031227925373e+06 -4.2163928496549878e+05
26 -1.2400361710263704e+02 -1.6482646184110337e+02 -1.3181023673232635e+03
27 -2.0206241875051242e+03 8.9736344917421536e+02 2.7371544379914650e+02
28 1.2720985720833842e+02 1.6004798320652955e+02 1.3546485540637434e+03
29 -1.1522875720670545e+04 2.1859177429597163e+04 6.6026924351739308e+03
30 -8.8479117293965324e+00 3.9144652621120195e+00 -2.5741472917180985e+00
31 1.6062724190796649e+02 -3.5009702848199694e+01 1.5780906691469243e+01
32 -1.5462086679694005e+03 -9.9085693678646985e+03 -6.7979735229861662e+03
...

7
unittest/force-styles/tests/atomic-pair-eam_fs.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 5 May 2020
date_generated: Fri May 15 23:19:20 202
epsilon: 5.0e-12
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:21 202
epsilon: 5e-12
prerequisites: ! |
pair eam/fs
pre_commands: ! ""
@ -10,6 +10,7 @@ input_file: in.metal
pair_style: eam/fs
pair_coeff: ! |
* * AlFe_mm.eam.fs Al Fe
extract: ! ""
natoms: 32
init_vdwl: -108.262111462389
init_coul: 0

138
unittest/force-styles/tests/atomic-pair-eam_fs_real.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 15 Jun 2020
date_generated: Thu Jun 25 11:40:47 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:21 202
epsilon: 7.5e-12
prerequisites: ! |
pair eam/fs
@ -16,75 +16,75 @@ natoms: 32
init_vdwl: -2496.58372622189
init_coul: 0
init_stress: ! |2-
2.3033019789741047e+03 2.1157417403923514e+03 2.0201355767290902e+03 1.3625967475024967e+02 -4.9118825128592029e+01 8.0062189596557349e+00
2.3033019789742661e+03 2.1157417403924674e+03 2.0201355767292255e+03 1.3625967475023566e+02 -4.9118825128602921e+01 8.0062189596547757e+00
init_forces: ! |2
1 3.2793593861926894e+01 6.4571740367787598e+01 -2.1289279778598913e+00
2 -1.2829292312064029e+01 -5.4533055036423278e+01 1.8187434445669542e+01
3 -2.4856613953429456e+01 1.0514866674084597e+02 -2.3296287600437509e+01
4 5.3912586948208610e+00 -1.9207748493955110e+00 -3.0737420829610784e+01
5 2.2876420006755072e+01 1.3823836581860232e+02 2.7754672239203551e+01
6 3.2990987866655288e+01 4.7389376657311274e+01 4.1925550028130715e-01
7 -5.3127337737189976e+01 7.9068725922500050e+01 3.3313480295224882e+00
8 -3.3776815354713030e+01 -3.1883796291469537e+01 3.1197870995948911e+01
9 -1.6142958936642351e+01 -5.6081173595531077e+01 -3.9752773026105103e+01
10 -2.3444945461170079e+01 -8.6264628791048494e+01 -9.7382848626466640e+01
11 -3.7845977091330013e+01 -8.9150810223199585e+01 5.7663720237686718e+01
12 3.0195173959030388e+00 -8.0980830765493238e+01 1.3208578723692574e+01
13 1.4074145069219668e+00 1.6274921833661661e+01 -3.2622589971920675e+01
14 3.4107233289225746e+01 -9.9470010392150936e+00 3.5127602437573628e+01
15 -2.5283377148309391e+01 1.4403149632708308e+01 -4.5870071592016277e+00
16 1.1347792324200792e+02 -8.2148516354961487e+01 3.6846638005266399e+01
17 3.9601805292343890e+01 1.0338789002649486e+02 1.9982264609004446e+01
18 -7.0147350906383394e+01 -1.9416536628860054e+01 -3.1061364649276509e+01
19 -8.0113796208824880e+01 -3.6203470152188125e+01 1.7073669110420070e+01
20 1.9118534843395143e+01 1.8040139592039122e+01 -2.5670655740910352e+01
21 1.0678029830913370e+02 8.4131852942169118e+01 2.5233622309511127e+01
22 -6.1256398451879237e+00 -4.5897733307809965e+01 -7.6777005140719412e+00
23 3.5851086965813614e+01 7.2727642790340141e+01 -8.3728640107852527e+01
24 5.7040471090952735e+01 5.0540340852012491e+01 3.9578738566151387e+01
25 3.4502137563453971e+01 1.0646154765045129e+01 -2.2629894541123310e+01
26 -4.8073017653735285e+01 -1.0752340517338715e+02 1.1113490074292022e+02
27 1.1423747645119571e+01 -2.4217562070846903e+01 -1.6319043178767714e+01
28 -8.1060220093085604e+00 2.0590140270631622e+01 3.1642408010462596e+01
29 2.6452264513660189e+01 5.1030856603567926e+01 -4.1657860341522763e+00
30 -2.3924536059677859e+01 -2.6294734320754202e+01 -3.9690770192486717e+01
31 -2.4704253734618757e+00 -5.6516273903220871e+01 2.5013410902961631e+01
32 -1.1056658903666158e+02 -6.7209662311912936e+01 -3.1944424716033090e+01
run_vdwl: 40769.6664263014
1 3.2793593861936280e+01 6.4571740367786191e+01 -2.1289279778636163e+00
2 -1.2829292312061501e+01 -5.4533055036424464e+01 1.8187434445667130e+01
3 -2.4856613953427402e+01 1.0514866674084669e+02 -2.3296287600436642e+01
4 5.3912586948203929e+00 -1.9207748493940047e+00 -3.0737420829608666e+01
5 2.2876420006743409e+01 1.3823836581860061e+02 2.7754672239209391e+01
6 3.2990987866655523e+01 4.7389376657316596e+01 4.1925550027908387e-01
7 -5.3127337737191212e+01 7.9068725922509202e+01 3.3313480295298135e+00
8 -3.3776815354712845e+01 -3.1883796291468244e+01 3.1197870995950865e+01
9 -1.6142958936642923e+01 -5.6081173595533613e+01 -3.9752773026104350e+01
10 -2.3444945461172352e+01 -8.6264628791039939e+01 -9.7382848626468672e+01
11 -3.7845977091329949e+01 -8.9150810223205866e+01 5.7663720237687556e+01
12 3.0195173959076653e+00 -8.0980830765500230e+01 1.3208578723696517e+01
13 1.4074145069243595e+00 1.6274921833658944e+01 -3.2622589971917748e+01
14 3.4107233289226450e+01 -9.9470010392147152e+00 3.5127602437571689e+01
15 -2.5283377148310002e+01 1.4403149632707610e+01 -4.5870071592035568e+00
16 1.1347792324200839e+02 -8.2148516354959909e+01 3.6846638005263920e+01
17 3.9601805292341801e+01 1.0338789002649888e+02 1.9982264609006680e+01
18 -7.0147350906377682e+01 -1.9416536628861550e+01 -3.1061364649270551e+01
19 -8.0113796208824979e+01 -3.6203470152182334e+01 1.7073669110416827e+01
20 1.9118534843396901e+01 1.8040139592040173e+01 -2.5670655740915695e+01
21 1.0678029830912494e+02 8.4131852942166489e+01 2.5233622309511937e+01
22 -6.1256398451892737e+00 -4.5897733307809744e+01 -7.6777005140674586e+00
23 3.5851086965819654e+01 7.2727642790344731e+01 -8.3728640107858183e+01
24 5.7040471090949907e+01 5.0540340852014353e+01 3.9578738566142633e+01
25 3.4502137563456010e+01 1.0646154765038302e+01 -2.2629894541124461e+01
26 -4.8073017653732350e+01 -1.0752340517338101e+02 1.1113490074292018e+02
27 1.1423747645117349e+01 -2.4217562070853752e+01 -1.6319043178770411e+01
28 -8.1060220093071713e+00 2.0590140270635004e+01 3.1642408010462333e+01
29 2.6452264513652580e+01 5.1030856603561311e+01 -4.1657860341504698e+00
30 -2.3924536059675400e+01 -2.6294734320753790e+01 -3.9690770192486177e+01
31 -2.4704253734659591e+00 -5.6516273903225319e+01 2.5013410902965866e+01
32 -1.1056658903666084e+02 -6.7209662311916517e+01 -3.1944424716035719e+01
run_vdwl: 40769.6664263018
run_coul: 0
run_stress: ! |2-
4.7822449917558428e+04 3.8552602066320171e+04 1.0546475946402764e+05 -4.7097209744561578e+03 -1.9235871974750171e+04 2.4588761490836405e+03
4.7822449917559134e+04 3.8552602066321786e+04 1.0546475946402676e+05 -4.7097209744559623e+03 -1.9235871974749352e+04 2.4588761490847905e+03
run_forces: ! |2
1 -1.9097605102340134e+04 2.7546194107357201e+03 8.3909985474391324e+03
2 -3.5418672604851995e+03 1.1917117809027379e+03 2.9638609715428606e+03
3 1.4645939207614488e+03 1.8470227268074846e+03 9.0546066503794027e+03
4 1.5171875398835888e+02 2.3348543217598845e+00 8.5754083947278403e+01
5 1.5255670556575355e+04 -9.9590105126572107e+03 -1.0489498857223289e+04
6 2.7818209314374612e+03 -8.6014157651635051e+03 -1.2889694687254105e+03
7 -8.8128660207662542e+03 1.1138472916664317e+04 -2.0399367408224349e+04
8 3.5529460324474094e+03 5.5566000158222214e+03 -1.8769853546433067e+04
9 4.8136177248632850e+02 -1.1761544007856573e+03 -2.7017533689432776e+02
10 1.6535310540000773e+02 1.3432168572003422e+02 1.1963005448873733e+02
11 -1.5594213178910303e+02 1.2778619884218003e+02 1.4189480288867410e+01
12 7.3411513010218300e+02 1.4480425185204228e+02 -4.6079278035527182e+02
13 -6.0663163395447373e+02 -4.8726527419793723e+02 7.3735693469161799e+02
14 -4.5176376406928503e+03 6.1391055620710058e+03 -4.1085739464480804e+02
15 1.1925775244422684e+03 1.1292242217644371e+03 -1.5125109545597138e+03
16 -7.2703161457054946e+01 8.3339390002686059e+02 1.9248938430089464e+02
17 -1.7348561999525100e+03 -7.2757358517488842e+02 -3.8426231743637675e+02
18 4.1035400691422291e+02 6.4564583234886231e+02 -1.4428957831120297e+03
19 1.9940148697028328e+03 -1.7448505231999620e+03 1.0608439981185611e+03
20 -1.2838394344544284e+02 -8.5097194257357614e+01 -4.9610165903643058e+01
21 3.8616135702960577e+01 1.0718282306571462e+01 -1.3278179744236820e+02
22 -2.4718543372782243e+01 -6.0165634334580901e+01 -7.0468964014220731e+01
23 9.0747440529556144e+01 8.5311078702801672e+02 -6.4721686266285906e+02
24 -7.7063686156537606e+03 -9.4345142528371957e+02 1.9053020187898885e+04
25 1.1857089833982384e+03 -1.5931029976786810e+03 6.4196001788860428e+02
26 1.2336392110879744e+03 -5.8839681071744899e+03 -1.3144430058575494e+04
27 -1.5957637891149948e+03 3.9143843166377701e+02 1.1708001522772088e+03
28 8.2009942698852374e+03 -4.3380266610733242e+03 3.2623123387198881e+04
29 3.1967940813541386e+03 2.8352472875132717e+03 1.8573222150564190e+04
30 5.4696070166386935e+03 4.6916524743124671e+02 -2.5807628896134785e+04
31 5.3597116724411387e+02 -5.7446986383635567e+02 7.3443567691364683e+02
32 -1.4126086707422027e+02 -3.0171449004871839e+01 -1.3497108559674118e+02
1 -1.9097605102340876e+04 2.7546194107359679e+03 8.3909985474393779e+03
2 -3.5418672604851145e+03 1.1917117809026861e+03 2.9638609715427833e+03
3 1.4645939207616050e+03 1.8470227268076071e+03 9.0546066503789025e+03
4 1.5171875398835630e+02 2.3348543217680691e+00 8.5754083947283647e+01
5 1.5255670556575809e+04 -9.9590105126576509e+03 -1.0489498857223583e+04
6 2.7818209314372571e+03 -8.6014157651658352e+03 -1.2889694687248734e+03
7 -8.8128660207679713e+03 1.1138472916663044e+04 -2.0399367408221206e+04
8 3.5529460324478478e+03 5.5566000158231727e+03 -1.8769853546434602e+04
9 4.8136177248634124e+02 -1.1761544007856508e+03 -2.7017533689434504e+02
10 1.6535310540000421e+02 1.3432168572002630e+02 1.1963005448873372e+02
11 -1.5594213178911821e+02 1.2778619884218517e+02 1.4189480288863157e+01
12 7.3411513010215776e+02 1.4480425185203373e+02 -4.6079278035525209e+02
13 -6.0663163395445554e+02 -4.8726527419798191e+02 7.3735693469165005e+02
14 -4.5176376406929248e+03 6.1391055620710958e+03 -4.1085739464471732e+02
15 1.1925775244418553e+03 1.1292242217643995e+03 -1.5125109545593780e+03
16 -7.2703161457282818e+01 8.3339390002660116e+02 1.9248938430088270e+02
17 -1.7348561999524920e+03 -7.2757358517490627e+02 -3.8426231743638226e+02
18 4.1035400691422149e+02 6.4564583234883332e+02 -1.4428957831119492e+03
19 1.9940148697028285e+03 -1.7448505231999184e+03 1.0608439981184874e+03
20 -1.2838394344544719e+02 -8.5097194257359575e+01 -4.9610165903646248e+01
21 3.8616135702957799e+01 1.0718282306569954e+01 -1.3278179744237363e+02
22 -2.4718543372784740e+01 -6.0165634334582258e+01 -7.0468964014221868e+01
23 9.0747440529575016e+01 8.5311078702804366e+02 -6.4721686266288384e+02
24 -7.7063686156537779e+03 -9.4345142528368035e+02 1.9053020187898852e+04
25 1.1857089833982548e+03 -1.5931029976787677e+03 6.4196001788861088e+02
26 1.2336392110886525e+03 -5.8839681071745563e+03 -1.3144430058576259e+04
27 -1.5957637891150082e+03 3.9143843166375348e+02 1.1708001522772015e+03
28 8.2009942698864488e+03 -4.3380266610719063e+03 3.2623123387196545e+04
29 3.1967940813545983e+03 2.8352472875148283e+03 1.8573222150564936e+04
30 5.4696070166385871e+03 4.6916524743136716e+02 -2.5807628896134262e+04
31 5.3597116724412365e+02 -5.7446986383631292e+02 7.3443567691357464e+02
32 -1.4126086707422229e+02 -3.0171449004869864e+01 -1.3497108559673748e+02
...

138
unittest/force-styles/tests/atomic-pair-eam_real.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 15 Jun 2020
date_generated: Thu Jun 25 12:25:09 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:21 202
epsilon: 5e-12
prerequisites: ! |
pair eam
@ -17,75 +17,75 @@ natoms: 32
init_vdwl: -8499.72465987996
init_coul: 0
init_stress: ! |-
-9.0512967456822462e+03 -1.0710884534079007e+04 -9.5331506234442222e+03 4.4739163983538219e+02 2.5624797371055561e+01 2.7908780729992691e+02
-9.0512967456823608e+03 -1.0710884534079103e+04 -9.5331506234443168e+03 4.4739163983539112e+02 2.5624797371065153e+01 2.7908780729994214e+02
init_forces: ! |2
1 8.9249389277991696e+01 7.3995263010093637e+01 -7.5604348252794324e+01
2 3.5512459223271605e+01 1.2398579792103124e+02 3.6297316829891393e+01
3 2.2306866202164997e+01 -3.0312786796430260e+02 -2.0807932989160598e+01
4 -5.7820568539052488e+01 -1.2009744839886056e+02 -1.3585708084873534e+02
5 -6.5757546961524824e+01 1.7675629417686210e+02 -3.7208801848207692e+01
6 4.7109157331319356e+00 1.1965134426190438e+02 -1.3680059016506990e+01
7 -2.2409346630426118e+01 8.1370288045808721e+01 7.4449625791878475e+01
8 1.7379451791214294e+01 -1.2207398448858665e+02 -1.4391678298400700e+02
9 -1.3489005576125101e+02 -8.6392987530410579e+01 -9.0879621575062515e+01
10 -4.1563671140723542e+01 8.5339973622967136e+01 -8.9699430364130762e+01
11 8.1458057941736399e+00 -2.6121766393843103e+02 1.5492643601104581e+02
12 -1.0297805099599069e+02 -9.5172486574472472e+01 1.0819648894293765e+02
13 1.0313861845234526e+02 -8.8351137300014869e+01 -6.2073680865003409e+00
14 -6.3039130272573630e+01 1.7944087966396282e+02 5.7590563658541996e+01
15 4.2428201054682049e+00 1.3619512434927216e+02 -2.2867237122040885e+02
16 1.3483332744581298e+02 -5.2052236636380158e+01 6.8852636204178111e+01
17 6.3555360619967850e+01 1.1347628488179642e+02 6.7038345330162159e+01
18 -3.4161597721916095e+01 -4.0075734854314526e+01 -3.7031073502709120e+01
19 3.4139310149618382e+01 -2.8238015309403517e+02 1.1467202498923120e+01
20 -8.4437671164196360e+01 -1.1237913829595249e+02 1.2129005682228879e+02
21 -3.1150473702765758e+01 2.4466558525686946e+02 6.2302442269328033e+01
22 -8.1423238542844469e+00 -2.8290409159807524e+02 8.7726220588161485e+00
23 4.9046503898297907e+01 -2.2644433731837914e+01 -1.1694374612937432e+02
24 1.3937945191989905e+02 -8.8987379912017815e+01 1.6769570385333179e+02
25 1.9475811862357543e+02 1.6286504018802961e+02 -7.3347795242119290e+01
26 -7.1269892127955814e+01 -1.7809478750663267e+01 1.2294479367367137e+02
27 -6.8391617680507068e+01 -1.9982341830153047e+02 -1.5647303273515331e+02
28 1.1385695414507123e+02 1.5287346821313133e+02 1.0714748544581370e+02
29 -1.5588139712715383e+02 2.7338214923901506e+02 -7.3538964341222570e+00
30 -7.2869896720068823e+01 2.8621045994576667e+02 -7.7726624384066369e+01
31 -1.0966168562269243e+02 4.7983060114615256e+01 2.2592123146266931e+02
32 1.1016957264107833e+02 -8.2701371521240517e+01 -8.3482985240418913e+01
run_vdwl: 36279.0101522508
1 8.9249389278009943e+01 7.3995263010079753e+01 -7.5604348252791837e+01
2 3.5512459223274874e+01 1.2398579792103087e+02 3.6297316829895600e+01
3 2.2306866202163690e+01 -3.0312786796430464e+02 -2.0807932989160232e+01
4 -5.7820568539049944e+01 -1.2009744839886696e+02 -1.3585708084873326e+02
5 -6.5757546961532526e+01 1.7675629417685906e+02 -3.7208801848204622e+01
6 4.7109157331307614e+00 1.1965134426190532e+02 -1.3680059016507643e+01
7 -2.2409346630421300e+01 8.1370288045805466e+01 7.4449625791881800e+01
8 1.7379451791208250e+01 -1.2207398448858322e+02 -1.4391678298400623e+02
9 -1.3489005576124498e+02 -8.6392987530410011e+01 -9.0879621575065656e+01
10 -4.1563671140738947e+01 8.5339973622978846e+01 -8.9699430364128204e+01
11 8.1458057941816264e+00 -2.6121766393842614e+02 1.5492643601104533e+02
12 -1.0297805099598416e+02 -9.5172486574466419e+01 1.0819648894293763e+02
13 1.0313861845234240e+02 -8.8351137300011843e+01 -6.2073680864925986e+00
14 -6.3039130272580742e+01 1.7944087966396427e+02 5.7590563658544035e+01
15 4.2428201054604733e+00 1.3619512434927339e+02 -2.2867237122040524e+02
16 1.3483332744581008e+02 -5.2052236636383817e+01 6.8852636204178253e+01
17 6.3555360619970038e+01 1.1347628488179322e+02 6.7038345330160396e+01
18 -3.4161597721913736e+01 -4.0075734854318874e+01 -3.7031073502711052e+01
19 3.4139310149615540e+01 -2.8238015309403892e+02 1.1467202498920109e+01
20 -8.4437671164192622e+01 -1.1237913829595929e+02 1.2129005682228629e+02
21 -3.1150473702770419e+01 2.4466558525687114e+02 6.2302442269326889e+01
22 -8.1423238542849496e+00 -2.8290409159807666e+02 8.7726220588152195e+00
23 4.9046503898304167e+01 -2.2644433731834852e+01 -1.1694374612937447e+02
24 1.3937945191989590e+02 -8.8987379912016422e+01 1.6769570385333060e+02
25 1.9475811862357639e+02 1.6286504018802987e+02 -7.3347795242121890e+01
26 -7.1269892127950911e+01 -1.7809478750661988e+01 1.2294479367366863e+02
27 -6.8391617680499323e+01 -1.9982341830152836e+02 -1.5647303273515575e+02
28 1.1385695414507298e+02 1.5287346821314190e+02 1.0714748544581441e+02
29 -1.5588139712715557e+02 2.7338214923901711e+02 -7.3538964341249891e+00
30 -7.2869896720070074e+01 2.8621045994576787e+02 -7.7726624384065360e+01
31 -1.0966168562269873e+02 4.7983060114616165e+01 2.2592123146266928e+02
32 1.1016957264107174e+02 -8.2701371521245974e+01 -8.3482985240425492e+01
run_vdwl: 36279.0101522507
run_coul: 0
run_stress: ! |2-
6.8617284985816324e+04 5.8840338251294852e+04 4.9173412724151705e+04 -8.7320720548068912e+03 -1.4804674260124822e+04 1.4286081929042008e+04
6.8617284985816106e+04 5.8840338251294685e+04 4.9173412724151516e+04 -8.7320720548069312e+03 -1.4804674260124837e+04 1.4286081929041897e+04
run_forces: ! |2
1 -1.8801881199148622e+04 -2.2952295535468311e+03 7.7538322152248875e+03
2 -4.1204309984197471e+03 3.9974180085520034e+03 4.3473920721632103e+03
3 -5.3203316436746388e+02 -2.0904013776410811e+03 -2.1889617008630403e+03
4 4.2748949639632571e+02 -9.0574308491180966e+02 -3.1452289507637983e+02
5 9.6209046948319392e+03 -8.2581113904265112e+03 -1.0446350545430003e+04
6 8.9357703719184465e+03 -2.1627075238994030e+03 -2.7910760895159028e+03
7 -1.6771483557857286e+04 1.6311574435610137e+04 2.9013646076183518e+03
8 4.9281165530366775e+02 -1.9418868071717516e+03 -1.6251488823914694e+03
9 -5.8575452704647057e+02 6.4867039915392695e+02 -1.1994332775824771e+03
10 -7.5002177028330408e+00 1.3371970267938212e+02 1.7086029496424015e+02
11 -7.4112330774614770e+02 4.9496307880222747e+02 -2.7399350083367693e+02
12 9.4442081296446895e+02 5.5726294596568221e+02 -4.7445042822603352e+02
13 -2.9823453070251580e+03 -1.1243383556731744e+03 2.0393260589681713e+03
14 1.4690379110331942e+03 6.8718012562597205e+03 7.4104265907919626e+02
15 2.9352021540986340e+02 -6.8464019908249000e+01 -1.5697867591332192e+03
16 -1.1187452835505692e+03 -5.0942719099587237e+02 6.1184598184252911e+02
17 -1.7474509810876432e+03 -6.0457148035539185e+03 -1.6485264046696952e+03
18 4.4607104164218515e+02 3.4893057128796488e+02 -1.0683802675857635e+03
19 2.6846560299595676e+03 -1.9604404111237366e+03 7.5179155996129294e+00
20 3.1467440677843548e+01 -1.9394341540596807e+02 -1.5452870297451850e+02
21 -4.8572604737843960e+01 -5.2368368433832117e+01 5.2006926244007140e+01
22 -3.1057917866565361e+02 -3.6203364410569662e+02 -1.9818927476283253e+02
23 -3.2519516257159461e+02 1.7981634008567576e+03 -1.0689607287023916e+03
24 3.7024818762000746e+02 -1.0714406761271573e+03 -4.7575775136755749e+02
25 1.5037085122623180e+03 6.9844106766958621e+03 3.2093828527254896e+03
26 1.3948771623559989e+04 -1.2357848450183317e+04 -1.9266918517779788e+04
27 -2.3736463612225989e+03 1.7097162179598547e+03 9.9541308990791049e+02
28 8.2302550220349713e+03 -1.5285255401371217e+03 1.6767520845541083e+04
29 1.2644427071475491e+03 3.0966783186225307e+03 1.2562218506756633e+03
30 -6.1186918063631140e+02 3.2678985634373731e+02 3.1389427530946418e+03
31 3.6223572246865723e+02 -3.9937104153443983e+02 7.4861364047401173e+02
32 5.2799586554934969e+01 4.7896785990086791e+01 2.3701962771752182e+01
1 -1.8801881199148458e+04 -2.2952295535469352e+03 7.7538322152247383e+03
2 -4.1204309984197334e+03 3.9974180085520161e+03 4.3473920721632112e+03
3 -5.3203316436748594e+02 -2.0904013776411184e+03 -2.1889617008631431e+03
4 4.2748949639633173e+02 -9.0574308491181478e+02 -3.1452289507637914e+02
5 9.6209046948317446e+03 -8.2581113904264603e+03 -1.0446350545429854e+04
6 8.9357703719184319e+03 -2.1627075238994184e+03 -2.7910760895156991e+03
7 -1.6771483557857369e+04 1.6311574435610341e+04 2.9013646076183682e+03
8 4.9281165530365621e+02 -1.9418868071714874e+03 -1.6251488823913426e+03
9 -5.8575452704640873e+02 6.4867039915368377e+02 -1.1994332775825942e+03
10 -7.5002177028345614e+00 1.3371970267937689e+02 1.7086029496424061e+02
11 -7.4112330774615361e+02 4.9496307880222332e+02 -2.7399350083368324e+02
12 9.4442081296443791e+02 5.5726294596565708e+02 -4.7445042822601414e+02
13 -2.9823453070252062e+03 -1.1243383556731740e+03 2.0393260589681911e+03
14 1.4690379110332547e+03 6.8718012562597742e+03 7.4104265907921035e+02
15 2.9352021540988142e+02 -6.8464019908234192e+01 -1.5697867591334168e+03
16 -1.1187452835505010e+03 -5.0942719099583314e+02 6.1184598184253332e+02
17 -1.7474509810876184e+03 -6.0457148035538985e+03 -1.6485264046696857e+03
18 4.4607104164218839e+02 3.4893057128797358e+02 -1.0683802675857785e+03
19 2.6846560299595858e+03 -1.9604404111237598e+03 7.5179155996229490e+00
20 3.1467440677839100e+01 -1.9394341540596773e+02 -1.5452870297451892e+02
21 -4.8572604737843825e+01 -5.2368368433832586e+01 5.2006926244005250e+01
22 -3.1057917866565498e+02 -3.6203364410569316e+02 -1.9818927476283139e+02
23 -3.2519516257161484e+02 1.7981634008567814e+03 -1.0689607287024155e+03
24 3.7024818762006720e+02 -1.0714406761271687e+03 -4.7575775136767851e+02
25 1.5037085122622909e+03 6.9844106766958512e+03 3.2093828527254800e+03
26 1.3948771623560078e+04 -1.2357848450183492e+04 -1.9266918517779883e+04
27 -2.3736463612226107e+03 1.7097162179598649e+03 9.9541308990792004e+02
28 8.2302550220349567e+03 -1.5285255401371560e+03 1.6767520845541123e+04
29 1.2644427071474988e+03 3.0966783186225189e+03 1.2562218506756606e+03
30 -6.1186918063634471e+02 3.2678985634374203e+02 3.1389427530948551e+03
31 3.6223572246865859e+02 -3.9937104153443727e+02 7.4861364047401298e+02
32 5.2799586554932908e+01 4.7896785990086244e+01 2.3701962771751898e+01
...

66
unittest/force-styles/tests/atomic-pair-eim.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 5 May 2020
date_generated: Tue May 26 21:02:07 202
epsilon: 1.0e-11
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:22 202
epsilon: 1e-11
prerequisites: ! |
pair eim
pre_commands: ! ""
@ -18,16 +18,31 @@ init_coul: 0
init_stress: ! |2-
3.9849889936779880e+02 3.9964339700077471e+02 4.2394135449088486e+02 1.1463564258428973e+00 -1.0274413432821488e+01 -1.2970065269285907e+01
init_forces: ! |2
1 8.0103535392720087e+00 3.1426920151730635e+00 3.4432414902845636e+00
2 -4.6058350759501634e+00 -1.7696222429563585e-01 1.2835247737947871e+01
3 -1.1101970578199474e+01 1.6991567119823866e+01 -4.2931181929953039e+00
4 9.3349085217471437e+00 -1.2787267197039046e+01 -7.6473646661322343e+00
5 -8.8100786145124399e+00 6.8938393850433055e+00 5.7845676003837783e+00
6 -1.9817602093898685e+00 -1.4698920165672564e+00 8.3864236036495630e+00
7 -2.1987726630646489e+00 1.0711163729951210e+01 -8.9882820833406658e+00
8 -2.8632005169579426e+00 -1.6766282379761009e+01 -8.1471344951824900e+00
9 3.4234677991506528e+00 -2.2025093327039980e-01 -9.0172545500186239e+00
10 -4.8546946398502202e+00 -1.3790722326676514e+00 -1.3182700977635438e+01
11 -1.0981906235035666e+01 -5.1015254568696760e+00 -2.5796201204013713e+00
12 1.1263174501949301e+01 1.3836384497831720e+00 -6.2834767763588353e+00
13 1.5877127067226078e+00 1.9219788099814936e+00 -1.1898492474856633e+01
14 3.3772891513336045e+00 -9.2509023857225525e+00 1.7056604095516764e+01
15 -2.6043922776971544e+00 5.3413920818526606e+00 -1.0199039019525202e+01
16 9.7874817215382581e+00 -1.5640930463156417e+00 -6.6704345097904190e+00
17 1.0466913935945506e+01 8.1533909235111164e+00 4.0039456239232676e+00
18 -1.8781447727003574e+01 -6.6630071844661121e+00 -1.0192218659089560e+01
19 -8.3573166826006791e+00 -1.7180346896228524e+01 1.1259223718469038e+00
20 1.1686413089339482e+01 -6.7833853951212770e+00 5.1663329889591179e+00
21 3.8229744792438023e+00 1.2903312167530217e+01 7.6107607924495237e+00
22 1.3536487384998078e-01 -1.8377174710391476e+01 -3.4375187701989057e-01
23 2.9632226502433872e+00 1.4845062813941942e+01 -3.6524486544817436e+00
24 1.1702112629407399e+01 -2.4848776724901764e+00 8.8024800077902068e+00
25 2.0519654777845975e+01 7.3223829469595536e+00 3.2684335271918572e+00
26 -8.1949807620733015e+00 -4.8970960289285559e+00 7.5536629924560534e+00
27 -8.4464677543434741e-01 2.7187496116070875e+00 4.1344397017621617e+00
28 -8.6900542631052939e+00 4.9817111409224157e+00 2.1532978415328961e+00
@ -35,36 +50,36 @@ init_forces: ! |2
30 -4.4268691057672088e-01 1.8614184084637593e+00 -3.0635131466682086e+00
31 3.1796191004214864e+00 -2.9038638862283421e+00 1.3534160908852291e+01
32 -1.5023162437974118e+01 -1.0281185077172976e+00 1.4167924044403386e+00
4 9.3349085217471437e+00 -1.2787267197039046e+01 -7.6473646661322343e+00
9 3.4234677991506528e+00 -2.2025093327039980e-01 -9.0172545500186239e+00
12 1.1263174501949301e+01 1.3836384497831720e+00 -6.2834767763588353e+00
20 1.1686413089339482e+01 -6.7833853951212770e+00 5.1663329889591179e+00
25 2.0519654777845975e+01 7.3223829469595536e+00 3.2684335271918572e+00
3 -1.1101970578199474e+01 1.6991567119823866e+01 -4.2931181929953039e+00
7 -2.1987726630646489e+00 1.0711163729951210e+01 -8.9882820833406658e+00
21 3.8229744792438023e+00 1.2903312167530217e+01 7.6107607924495237e+00
23 2.9632226502433872e+00 1.4845062813941942e+01 -3.6524486544817436e+00
17 1.0466913935945506e+01 8.1533909235111164e+00 4.0039456239232676e+00
2 -4.6058350759501634e+00 -1.7696222429563585e-01 1.2835247737947871e+01
6 -1.9817602093898685e+00 -1.4698920165672564e+00 8.3864236036495630e+00
14 3.3772891513336045e+00 -9.2509023857225525e+00 1.7056604095516764e+01
5 -8.8100786145124399e+00 6.8938393850433055e+00 5.7845676003837783e+00
1 8.0103535392720087e+00 3.1426920151730635e+00 3.4432414902845636e+00
run_vdwl: 122.202735196696
run_coul: 0
run_stress: ! |2-
3.4380556379381511e+02 3.4108042955292865e+02 3.6400846317693936e+02 4.9614126800758174e-01 -9.9439839758416682e+00 -1.1841677419289216e+01
run_forces: ! |2
1 6.0857607918334917e+00 2.1218203466742889e+00 2.6856606282317652e+00
2 -4.1577550735915674e+00 -5.7865744963177157e-01 1.1523121453859590e+01
3 -7.8053297493962726e+00 1.1887214267198683e+01 -3.2460992289834332e+00
4 8.1080116696133544e+00 -1.0789261354289245e+01 -6.7556421479437878e+00
5 -5.9977109572586702e+00 5.0829170695584294e+00 4.3252899456557543e+00
6 -1.1774871337125217e+00 -1.2770796219367506e+00 7.4518654076934867e+00
7 -2.8549810374112694e-01 8.2282626857675218e+00 -6.4305323521837856e+00
8 -2.7659955642929752e+00 -1.3971135305951176e+01 -7.8342515967184339e+00
9 2.6889982519418596e+00 -4.7827118680275160e-01 -7.7051710490703158e+00
10 -3.3257144845831861e+00 -5.8510594418036477e-01 -9.2686733430468120e+00
11 -8.3892766023939860e+00 -3.0246878402629132e+00 -2.9027093347714379e+00
12 8.4999192896356810e+00 2.4240920506421961e+00 -4.3101637900279632e+00
13 9.0226620749142450e-01 1.0044404705860035e+00 -9.4069063946105551e+00
14 2.1079055275251330e+00 -5.3042488908894585e+00 1.3182185305943696e+01
15 -1.0208202060412843e+00 4.1422863614573080e+00 -9.0440067304128231e+00
16 4.0045475207907701e+00 -1.6120893712409301e-01 -4.7527492142657453e+00
17 7.9617411834294964e+00 5.6302197041026689e+00 2.0734601036697562e+00
18 -1.5811894747868804e+01 -5.7642264133192471e+00 -7.6690034686865598e+00
19 -6.9307071966841525e+00 -1.4663516993961514e+01 1.0223899016280067e+00
20 1.0207174804826836e+01 -6.3154531879982176e+00 5.0243823168161867e+00
21 1.3382393279924647e+00 9.1670844574857036e+00 4.6483601255583356e+00
22 1.0600019847250368e+00 -1.5642060404695211e+01 -1.0267971561794753e+00
23 5.9734107032207051e-01 1.0202156536638823e+01 -1.1235706443984697e+00
24 8.2900528878653095e+00 -2.5851699687669250e+00 7.4423513246948509e+00
25 1.7486205632839102e+01 6.2967785926326680e+00 2.4007943747602485e+00
26 -4.5801163729457857e+00 -1.3117973025687979e+00 1.8620718510196819e+00
27 -1.0168776045802588e+00 5.7619619612797357e-01 4.0239087026639924e+00
28 -9.5036762856329151e+00 4.7848406477520644e+00 2.8493906400405771e+00
@ -72,19 +87,4 @@ run_forces: ! |2
30 7.3706368544374035e-01 3.7909839787461745e+00 -2.0812605330187393e+00
31 2.5225616441946235e+00 -1.6842946688758833e+00 1.1333524346595516e+01
32 -8.4661754089193586e+00 1.4669428094812473e+00 2.6279654608994747e+00
4 8.1080116696133544e+00 -1.0789261354289245e+01 -6.7556421479437878e+00
9 2.6889982519418596e+00 -4.7827118680275160e-01 -7.7051710490703158e+00
12 8.4999192896356810e+00 2.4240920506421961e+00 -4.3101637900279632e+00
20 1.0207174804826836e+01 -6.3154531879982176e+00 5.0243823168161867e+00
25 1.7486205632839102e+01 6.2967785926326680e+00 2.4007943747602485e+00
3 -7.8053297493962726e+00 1.1887214267198683e+01 -3.2460992289834332e+00
7 -2.8549810374112694e-01 8.2282626857675218e+00 -6.4305323521837856e+00
21 1.3382393279924647e+00 9.1670844574857036e+00 4.6483601255583356e+00
23 5.9734107032207051e-01 1.0202156536638823e+01 -1.1235706443984697e+00
17 7.9617411834294964e+00 5.6302197041026689e+00 2.0734601036697562e+00
2 -4.1577550735915674e+00 -5.7865744963177157e-01 1.1523121453859590e+01
6 -1.1774871337125217e+00 -1.2770796219367506e+00 7.4518654076934867e+00
14 2.1079055275251330e+00 -5.3042488908894585e+00 1.3182185305943696e+01
5 -5.9977109572586702e+00 5.0829170695584294e+00 4.3252899456557543e+00
1 6.0857607918334917e+00 2.1218203466742889e+00 2.6856606282317652e+00
...

6
unittest/force-styles/tests/atomic-pair-hybrid-eam.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 5 May 2020
date_generated: Mon May 18 14:22:49 202
epsilon: 5.0e-12
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:22 202
epsilon: 5e-12
prerequisites: ! |
pair eam/fs
pre_commands: ! ""

6
unittest/force-styles/tests/atomic-pair-hybrid-eam_fs.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 5 May 2020
date_generated: Mon May 18 14:23:15 202
epsilon: 5.0e-12
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:22 202
epsilon: 5e-12
prerequisites: ! |
pair eam/fs
pre_commands: ! ""

140
unittest/force-styles/tests/atomic-pair-kim_lj.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 17:07:02 202
date_generated: Sun Jul 12 19:03:08 202
epsilon: 5e-13
prerequisites: ! |
pair kim
@ -11,83 +11,83 @@ pre_commands: ! |
post_commands: ! |
velocity all scale 100.0
input_file: in.metal
pair_style: kim LennardJones_Ar
pair_style: kim ex_model_Ar_P_LJ
pair_coeff: ! |
* * Ar Ar
extract: ! ""
natoms: 32
init_vdwl: 9528.03781611796
init_vdwl: 9544.77366960673
init_coul: 0
init_stress: ! |2-
4.2681474951103090e+04 4.1812800018462563e+04 3.9208217026718994e+04 2.5418499619653603e+03 -1.1544917751473290e+02 -1.1259648982312006e+03
4.2681474951103082e+04 4.1812800018462563e+04 3.9208217026719001e+04 2.5418499619653585e+03 -1.1544917751472767e+02 -1.1259648982312044e+03
init_forces: ! |2
1 3.8477182728715426e-01 5.5033627709562847e+02 1.3757773217357678e+02
2 -1.4260003867700922e+02 -5.7915652237933466e+02 3.5917154945930139e+02
3 -3.6202680960964801e+02 1.6691354770667965e+03 -4.4106992572585426e+02
4 1.4022082916544767e+02 -8.2480922394099935e+01 -3.5994323347253754e+02
5 6.4626015888652785e+02 1.2892505014253993e+03 1.9788559724131798e+02
6 3.3508194859885168e+02 1.8043402940560716e+02 -8.9565052985544540e+01
7 -5.8109091709591462e+02 7.7111791246321866e+02 -9.6947026564228267e+01
8 -5.5804483864727388e+02 -4.5631513549786166e+02 4.3037831826946342e+02
9 1.4088620580576526e+02 -3.9802962247519810e+02 -2.2625871587443461e+02
10 -3.8512756480431443e+02 -1.4164312739407196e+03 -9.4744808353760493e+02
11 -2.9088505088331556e+02 -3.6920957225056821e+02 3.3277781801686058e+02
12 3.3832844950695858e+02 -7.6889434933119946e+02 -4.8111513149868941e+01
13 -1.6932063231968829e+02 1.6943264107228632e+02 -3.6697135112878465e+02
14 4.6899110291986017e+02 -1.4554145736387042e+02 6.1215540556395160e+02
15 -2.4236270425276305e+02 2.4325275755740307e+02 -2.0624928206210839e+02
16 8.9413892644044336e+02 -7.5000156342548735e+02 3.1166788829036199e+02
17 3.7941156183711922e+02 1.0852893564649160e+03 -7.3395653864077786e+01
18 -1.3705615181743483e+03 -4.0919510297263855e+02 -6.1451354989631795e+02
19 -1.4558850310561036e+03 -8.3359318129036456e+02 2.9587350146047999e+02
20 1.7522825119880230e+02 1.4576365850454781e+02 -2.7885529748506434e+02
21 1.4183059210086578e+03 4.9872119838800324e+02 3.1829297474750547e+01
22 4.0903287222015699e+01 -5.9301693069673274e+02 -1.1490870247335231e+02
23 5.2199782475158986e+02 1.1603374432486421e+03 -6.6705844700018827e+02
24 1.2501859210183773e+03 8.9819327307267952e+02 7.3921389389236094e+02
25 5.4052323530822662e+02 -6.1259691032241301e+00 -3.8029510931201446e+02
26 -5.3254950892256295e+02 -1.4042444517351362e+03 1.1606884142403708e+03
27 4.2237055885890646e+02 -1.0399968681780449e+02 -2.3114465369390118e+01
28 2.8523045603098865e+01 5.0568023564496150e+02 6.2771096493568189e+02
29 5.5191390894188112e+02 9.7352626190907824e+02 -2.3122415095847888e+01
30 -3.0327485980861775e+02 -2.4995256045088999e+02 -7.3294648144296809e+02
31 -1.4519981131932147e+02 -9.6219346984929666e+02 6.2610179331203494e+02
32 -1.7547266233289340e+03 -6.1208925134474316e+02 -1.7225786789032523e+02
run_vdwl: 8126.15277631246
1 3.8477182728760900e-01 5.5033627709562882e+02 1.3757773217357607e+02
2 -1.4260003867700962e+02 -5.7915652237933512e+02 3.5917154945930150e+02
3 -3.6202680960964864e+02 1.6691354770667963e+03 -4.4106992572585341e+02
4 1.4022082916544704e+02 -8.2480922394100233e+01 -3.5994323347253760e+02
5 6.4626015888652807e+02 1.2892505014253993e+03 1.9788559724131977e+02
6 3.3508194859885270e+02 1.8043402940560696e+02 -8.9565052985545947e+01
7 -5.8109091709591451e+02 7.7111791246321911e+02 -9.6947026564228068e+01
8 -5.5804483864727445e+02 -4.5631513549786138e+02 4.3037831826946314e+02
9 1.4088620580576497e+02 -3.9802962247519855e+02 -2.2625871587443422e+02
10 -3.8512756480431403e+02 -1.4164312739407205e+03 -9.4744808353760584e+02
11 -2.9088505088331590e+02 -3.6920957225056787e+02 3.3277781801686126e+02
12 3.3832844950696096e+02 -7.6889434933120060e+02 -4.8111513149869353e+01
13 -1.6932063231968840e+02 1.6943264107228578e+02 -3.6697135112878425e+02
14 4.6899110291986136e+02 -1.4554145736386951e+02 6.1215540556395183e+02
15 -2.4236270425276197e+02 2.4325275755740299e+02 -2.0624928206210888e+02
16 8.9413892644044279e+02 -7.5000156342548848e+02 3.1166788829036278e+02
17 3.7941156183711888e+02 1.0852893564649166e+03 -7.3395653864077786e+01
18 -1.3705615181743487e+03 -4.0919510297263815e+02 -6.1451354989631784e+02
19 -1.4558850310561052e+03 -8.3359318129036365e+02 2.9587350146047879e+02
20 1.7522825119880125e+02 1.4576365850454758e+02 -2.7885529748506332e+02
21 1.4183059210086590e+03 4.9872119838800330e+02 3.1829297474750547e+01
22 4.0903287222016701e+01 -5.9301693069673263e+02 -1.1490870247335245e+02
23 5.2199782475158827e+02 1.1603374432486414e+03 -6.6705844700018770e+02
24 1.2501859210183752e+03 8.9819327307267781e+02 7.3921389389236242e+02
25 5.4052323530822639e+02 -6.1259691032241301e+00 -3.8029510931201463e+02
26 -5.3254950892256170e+02 -1.4042444517351350e+03 1.1606884142403685e+03
27 4.2237055885890567e+02 -1.0399968681780302e+02 -2.3114465369390693e+01
28 2.8523045603098296e+01 5.0568023564496025e+02 6.2771096493568166e+02
29 5.5191390894188123e+02 9.7352626190907984e+02 -2.3122415095847735e+01
30 -3.0327485980861826e+02 -2.4995256045088931e+02 -7.3294648144296673e+02
31 -1.4519981131932030e+02 -9.6219346984929757e+02 6.2610179331203506e+02
32 -1.7547266233289331e+03 -6.1208925134474191e+02 -1.7225786789032620e+02
run_vdwl: 8142.86347823301
run_coul: 0
run_stress: ! |2-
3.6512836406529583e+04 3.5682959231644760e+04 3.4412688212733090e+04 5.6189168789619953e+02 -4.2481744530021751e+02 -2.7757612048066875e+02
3.6512836406529568e+04 3.5682959231644767e+04 3.4412688212733083e+04 5.6189168789619612e+02 -4.2481744530021876e+02 -2.7757612048066983e+02
run_forces: ! |2
1 3.8311178201527433e+01 3.7585505820468711e+02 1.9757405602027163e+02
2 -1.1844938311612083e+02 -4.8043072698138303e+02 2.6367640059751045e+02
3 1.6394272961661386e+01 5.1459709359786723e+02 -2.2410940390911816e+02
4 -1.2123576871167254e+01 5.7230471179061333e+01 -3.6755163706867472e+02
5 1.9019221167642229e+02 5.9188097374321853e+02 2.5937000791455756e+02
6 2.7749005927676421e+02 2.7070305503307355e+02 5.4435429295621354e+01
7 -2.3248100140275361e+02 4.8692460296490543e+02 -9.0300509228150062e+01
8 -4.6217800508481895e+02 -2.4728904225365918e+02 2.4932907579824615e+02
9 1.3410284012343652e+02 -4.5292826338971065e+02 -2.2837675291250525e+02
10 1.4530863161708152e+02 -6.1548549380597433e+02 -4.4351502319677968e+02
11 -1.9905554659594341e+02 -3.4355930770064396e+02 2.6024953200842964e+02
12 2.1297433997392810e+02 -3.1511715502482338e+02 -3.7424526203309866e-01
13 -1.9858682569721475e+02 6.2921524082363902e+01 -1.8923705324648475e+02
14 3.4936578580200410e+02 1.4705518493498607e+02 1.4681698599118531e+02
15 -2.0809244623647587e+02 8.8205393968163733e+01 -1.7752026872007133e+02
16 2.4667648947202176e+02 -4.3646506456558302e+02 1.9509665141012755e+02
17 2.2933295377749585e+02 6.4104261620752402e+02 -1.5109148422049097e+02
18 -5.3873169918198380e+02 -2.1414201422664880e+02 -2.2591007177963209e+02
19 -5.6749230460543106e+02 -2.3262620380132711e+02 1.4653470321239357e+02
20 1.8566973366457049e+02 1.9886588256575189e+02 -2.5638815554492601e+02
21 6.4315092325143985e+02 1.1769325522370505e+02 1.5604863509820984e+02
22 1.0456347574328200e+02 -3.8942876050459893e+02 -1.8071881199705547e+02
23 6.6909907479213288e+01 3.7541449768966976e+02 -4.8604534485920988e+02
24 3.2350923515306033e+02 4.3061844958850537e+02 3.4567879113227701e+02
25 2.9838327588700969e+02 1.1949893200293482e+02 -2.0664284065675889e+02
26 -1.1939442342364117e+02 -4.2106384870953588e+02 4.7864310208661652e+02
27 2.3139600604144573e+02 -1.9507445898605113e+02 -5.7759462960586525e+01
28 -1.5102708891629578e+02 3.2948188463592425e+02 4.0741095434709445e+02
29 1.7422582608172300e+02 4.1663882828588157e+02 8.1276076778261952e-01
30 -1.5395003064183589e+02 -1.7108751552799148e+02 -2.7454144789634580e+02
31 -1.2523565393832897e+02 -5.7496227934490014e+02 3.8415001989069521e+02
32 -7.8115916047207668e+02 -1.3496756908539183e+02 1.4255407887804848e+01
1 3.8311178201527490e+01 3.7585505820468717e+02 1.9757405602027183e+02
2 -1.1844938311612088e+02 -4.8043072698138155e+02 2.6367640059751051e+02
3 1.6394272961661102e+01 5.1459709359786723e+02 -2.2410940390911816e+02
4 -1.2123576871167595e+01 5.7230471179062107e+01 -3.6755163706867410e+02
5 1.9019221167642178e+02 5.9188097374321762e+02 2.5937000791455858e+02
6 2.7749005927676541e+02 2.7070305503307389e+02 5.4435429295621752e+01
7 -2.3248100140275349e+02 4.8692460296490441e+02 -9.0300509228150020e+01
8 -4.6217800508481992e+02 -2.4728904225365955e+02 2.4932907579824641e+02
9 1.3410284012343629e+02 -4.5292826338971150e+02 -2.2837675291250582e+02
10 1.4530863161708237e+02 -6.1548549380597399e+02 -4.4351502319678036e+02
11 -1.9905554659594321e+02 -3.4355930770064487e+02 2.6024953200842936e+02
12 2.1297433997392667e+02 -3.1511715502482247e+02 -3.7424526203262970e-01
13 -1.9858682569721589e+02 6.2921524082363248e+01 -1.8923705324648364e+02
14 3.4936578580200324e+02 1.4705518493498701e+02 1.4681698599118570e+02
15 -2.0809244623647521e+02 8.8205393968163847e+01 -1.7752026872007139e+02
16 2.4667648947202227e+02 -4.3646506456558359e+02 1.9509665141012698e+02
17 2.2933295377749576e+02 6.4104261620752254e+02 -1.5109148422048989e+02
18 -5.3873169918198187e+02 -2.1414201422664937e+02 -2.2591007177963030e+02
19 -5.6749230460543004e+02 -2.3262620380132645e+02 1.4653470321239266e+02
20 1.8566973366457043e+02 1.9886588256575220e+02 -2.5638815554492624e+02
21 6.4315092325143962e+02 1.1769325522370647e+02 1.5604863509821035e+02
22 1.0456347574328095e+02 -3.8942876050459927e+02 -1.8071881199705481e+02
23 6.6909907479213516e+01 3.7541449768966930e+02 -4.8604534485921107e+02
24 3.2350923515305857e+02 4.3061844958850605e+02 3.4567879113227229e+02
25 2.9838327588701031e+02 1.1949893200293532e+02 -2.0664284065675889e+02
26 -1.1939442342364089e+02 -4.2106384870953508e+02 4.7864310208661647e+02
27 2.3139600604144570e+02 -1.9507445898605204e+02 -5.7759462960585992e+01
28 -1.5102708891629663e+02 3.2948188463592419e+02 4.0741095434709365e+02
29 1.7422582608172320e+02 4.1663882828588106e+02 8.1276076778305784e-01
30 -1.5395003064183584e+02 -1.7108751552799220e+02 -2.7454144789634552e+02
31 -1.2523565393832922e+02 -5.7496227934489946e+02 3.8415001989069390e+02
32 -7.8115916047207691e+02 -1.3496756908539183e+02 1.4255407887805275e+01
...

120
unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Thu May 28 20:40:34 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:22 202
epsilon: 1e-12
prerequisites: ! |
pair polymorphic
@ -20,73 +20,73 @@ init_coul: 0
init_stress: ! |2-
1.3377418322776046e+02 1.3013604387391047e+02 1.3325935858051224e+02 1.3759975178496845e+01 -5.1138734367336625e-01 -8.4676793711767679e+00
init_forces: ! |2
8 -2.2428945755373189e+00 -7.4033009258893054e+00 -3.3569122605412978e+00
11 -2.2492158743627382e+00 -5.3145999197784999e-01 -5.8021531673742044e-01
13 9.4024341587392729e-02 1.9430385765330092e+00 -2.7217771787755627e+00
18 -1.3683111266194363e+01 -4.0310939154243384e+00 -6.2567972447127955e+00
29 -3.2705040788228013e-01 1.1755074200588027e+01 -3.6942877850791345e-01
4 3.5920251384794515e+00 -4.8543560492093514e+00 -3.7098310564003221e+00
9 6.5278902431052910e-01 -4.1080503436516247e-01 -1.0739465989669055e+00
15 -1.6631012866658601e+00 5.5259707118640575e+00 -8.0378281678873051e+00
22 9.2028590714961545e-01 -1.1767883482997037e+01 -6.5352089706661676e-01
25 1.2100772285199820e+01 5.0819826435384030e+00 5.5995850889647503e-01
3 -3.3993960060133306e+00 5.7675320200190585e+00 -1.7749442267251097e+00
10 -7.6151995305441378e-01 -1.4898183719318012e+00 -3.5737578367712590e+00
16 3.5771820542441142e+00 -1.7610223782546945e+00 -1.5158002704977778e+00
21 2.5627124726293382e+00 2.6408685673275389e+00 2.9796448634533559e+00
26 -2.1607424352570717e+00 -3.9509308569028003e+00 4.1556311798004941e+00
7 -1.6524529987381311e+00 2.7289756091934927e+00 -2.1027161735874915e+00
12 3.6087174128798059e+00 -2.9258088984474795e-01 -1.8569680714945807e+00
17 2.8955979016474900e+00 2.1397954911122525e+00 1.3436060182985605e+00
30 -1.1772953098090733e+00 3.5197586410261525e+00 -3.5507225884796605e+00
2 -1.1774259881259390e+00 -7.3896307522828297e-01 1.9491558173232677e+00
19 -6.3293342539461976e+00 -8.1592946406166362e+00 1.6334019789853360e+00
24 9.8387195546733075e+00 2.0725630779782303e+00 8.7607267623043388e+00
27 1.0911673619729612e+00 8.6522540377444346e-01 5.7785580453669882e-01
6 -1.4997571913295353e+00 4.6207158121952879e-01 1.7915790651672241e+00
20 3.5440271077062615e+00 -2.1308387118890439e+00 1.2532128862707759e+00
31 6.9641430977980212e-01 -2.4233846293906267e+00 1.1255702676228792e+01
5 -1.3985000009486332e+00 9.0401150178608247e-01 5.1497955825116704e-01
28 -9.3144848273222586e-02 1.0519539666581097e+00 -7.2011907825660215e-01
32 -8.7713084366180301e+00 3.3637284067716072e-01 5.2446663030603202e-01
1 5.1104047916067052e-01 -2.1939944684027357e-01 8.4576032874873946e-02
2 -1.1774259881259390e+00 -7.3896307522828297e-01 1.9491558173232677e+00
3 -3.3993960060133306e+00 5.7675320200190585e+00 -1.7749442267251097e+00
4 3.5920251384794515e+00 -4.8543560492093514e+00 -3.7098310564003221e+00
5 -1.3985000009486332e+00 9.0401150178608247e-01 5.1497955825116704e-01
6 -1.4997571913295353e+00 4.6207158121952879e-01 1.7915790651672241e+00
7 -1.6524529987381311e+00 2.7289756091934927e+00 -2.1027161735874915e+00
8 -2.2428945755373189e+00 -7.4033009258893054e+00 -3.3569122605412978e+00
9 6.5278902431052910e-01 -4.1080503436516247e-01 -1.0739465989669055e+00
10 -7.6151995305441378e-01 -1.4898183719318012e+00 -3.5737578367712590e+00
11 -2.2492158743627382e+00 -5.3145999197784999e-01 -5.8021531673742044e-01
12 3.6087174128798059e+00 -2.9258088984474795e-01 -1.8569680714945807e+00
13 9.4024341587392729e-02 1.9430385765330092e+00 -2.7217771787755627e+00
14 1.6060668602637211e+00 -2.1413705272557282e+00 5.9289753074458167e+00
15 -1.6631012866658601e+00 5.5259707118640575e+00 -8.0378281678873051e+00
16 3.5771820542441142e+00 -1.7610223782546945e+00 -1.5158002704977778e+00
17 2.8955979016474900e+00 2.1397954911122525e+00 1.3436060182985605e+00
18 -1.3683111266194363e+01 -4.0310939154243384e+00 -6.2567972447127955e+00
19 -6.3293342539461976e+00 -8.1592946406166362e+00 1.6334019789853360e+00
20 3.5440271077062615e+00 -2.1308387118890439e+00 1.2532128862707759e+00
21 2.5627124726293382e+00 2.6408685673275389e+00 2.9796448634533559e+00
22 9.2028590714961545e-01 -1.1767883482997037e+01 -6.5352089706661676e-01
23 1.2947086210718493e+00 5.5113080947221302e+00 -1.4581873447345914e+00
24 9.8387195546733075e+00 2.0725630779782303e+00 8.7607267623043388e+00
25 1.2100772285199820e+01 5.0819826435384030e+00 5.5995850889647503e-01
26 -2.1607424352570717e+00 -3.9509308569028003e+00 4.1556311798004941e+00
27 1.0911673619729612e+00 8.6522540377444346e-01 5.7785580453669882e-01
28 -9.3144848273222586e-02 1.0519539666581097e+00 -7.2011907825660215e-01
29 -3.2705040788228013e-01 1.1755074200588027e+01 -3.6942877850791345e-01
30 -1.1772953098090733e+00 3.5197586410261525e+00 -3.5507225884796605e+00
31 6.9641430977980212e-01 -2.4233846293906267e+00 1.1255702676228792e+01
32 -8.7713084366180301e+00 3.3637284067716072e-01 5.2446663030603202e-01
run_vdwl: -114.579218859094
run_coul: 0
run_stress: ! |2-
1.2682783976501629e+02 1.2273466726841482e+02 1.2679647640259789e+02 1.2775833963287322e+01 -1.1864416554153783e+00 -7.7826768849259231e+00
run_forces: ! |2
8 -2.2254562718397524e+00 -7.0577940840175080e+00 -3.0962690738540943e+00
11 -2.1929239154433446e+00 -5.3928826149999021e-01 -6.0654499237996318e-01
13 5.3833905841821170e-02 1.8745491522866751e+00 -2.6359286367580852e+00
18 -1.2358313574771616e+01 -3.6529012493973747e+00 -5.5079972779843223e+00
29 -5.1151379646253270e-01 1.0538375334834587e+01 -2.8672542718355953e-01
4 3.3538324650551039e+00 -4.4992140684738446e+00 -3.4606966129033019e+00
9 7.1590051950955458e-01 -4.2103946884691956e-01 -1.1456141506066282e+00
15 -1.4629310401742095e+00 5.0304022223617570e+00 -7.3851813747064234e+00
22 1.0896911108801459e+00 -1.0787930676808893e+01 -8.1418001542183371e-01
25 1.1168485829416628e+01 4.7097483866175471e+00 4.4664623989799684e-01
3 -3.1621474806768193e+00 5.2930284092497768e+00 -1.7015133774218951e+00
10 -7.0101615323216615e-01 -1.3515941554175164e+00 -3.3293577876623597e+00
16 3.2520318780195163e+00 -1.5996393571100542e+00 -1.5067493862673176e+00
21 2.4145324622622071e+00 2.5215587904387955e+00 2.8706167158401157e+00
26 -2.0718724043183725e+00 -3.5926178393787467e+00 3.8320270066646733e+00
7 -1.5987451653319409e+00 2.7413942248593166e+00 -2.1168147897998852e+00
12 3.5731246168602149e+00 -2.3462802672495844e-01 -1.8060184232978318e+00
17 2.8445091823292974e+00 2.0789765810758944e+00 1.3134516493575699e+00
30 -1.0980785799734369e+00 3.1399692933387495e+00 -3.0791049438024598e+00
2 -1.1289422736647199e+00 -8.0921577037559367e-01 1.8152658202464940e+00
19 -5.7274233665183294e+00 -7.3163054105423857e+00 1.5641743686962271e+00
24 8.5071019627289477e+00 1.8102333582834893e+00 7.9697162151700791e+00
27 1.1087347847647036e+00 7.6622506480526842e-01 5.3675592400142980e-01
6 -1.3876886373523303e+00 4.5387290626449639e-01 1.8317734815991413e+00
20 3.4092304692375435e+00 -2.0427196989538072e+00 1.1275332681388128e+00
31 7.4624042429388004e-01 -2.3900962747552450e+00 1.0373889218509238e+01
5 -1.3177311901465094e+00 8.5257263853703158e-01 5.0228895435624199e-01
28 -1.1362727186873163e-01 1.0342403636003235e+00 -6.9515254620422950e-01
32 -8.3353220233959657e+00 3.2428940106811888e-01 5.7637395907890621e-01
1 4.3104820933110216e-01 -2.6368885400461839e-01 6.0881198145076927e-02
2 -1.1289422736647199e+00 -8.0921577037559367e-01 1.8152658202464940e+00
3 -3.1621474806768193e+00 5.2930284092497768e+00 -1.7015133774218951e+00
4 3.3538324650551039e+00 -4.4992140684738446e+00 -3.4606966129033019e+00
5 -1.3177311901465094e+00 8.5257263853703158e-01 5.0228895435624199e-01
6 -1.3876886373523303e+00 4.5387290626449639e-01 1.8317734815991413e+00
7 -1.5987451653319409e+00 2.7413942248593166e+00 -2.1168147897998852e+00
8 -2.2254562718397524e+00 -7.0577940840175080e+00 -3.0962690738540943e+00
9 7.1590051950955458e-01 -4.2103946884691956e-01 -1.1456141506066282e+00
10 -7.0101615323216615e-01 -1.3515941554175164e+00 -3.3293577876623597e+00
11 -2.1929239154433446e+00 -5.3928826149999021e-01 -6.0654499237996318e-01
12 3.5731246168602149e+00 -2.3462802672495844e-01 -1.8060184232978318e+00
13 5.3833905841821170e-02 1.8745491522866751e+00 -2.6359286367580852e+00
14 1.4992490201053872e+00 -1.8390091571631242e+00 5.6335813085637065e+00
15 -1.4629310401742095e+00 5.0304022223617570e+00 -7.3851813747064234e+00
16 3.2520318780195163e+00 -1.5996393571100542e+00 -1.5067493862673176e+00
17 2.8445091823292974e+00 2.0789765810758944e+00 1.3134516493575699e+00
18 -1.2358313574771616e+01 -3.6529012493973747e+00 -5.5079972779843223e+00
19 -5.7274233665183294e+00 -7.3163054105423857e+00 1.5641743686962271e+00
20 3.4092304692375435e+00 -2.0427196989538072e+00 1.1275332681388128e+00
21 2.4145324622622071e+00 2.5215587904387955e+00 2.8706167158401157e+00
22 1.0896911108801459e+00 -1.0787930676808893e+01 -8.1418001542183371e-01
23 1.2261863045347119e+00 5.2282462258487570e+00 -1.2811265120115127e+00
24 8.5071019627289477e+00 1.8102333582834893e+00 7.9697162151700791e+00
25 1.1168485829416628e+01 4.7097483866175471e+00 4.4664623989799684e-01
26 -2.0718724043183725e+00 -3.5926178393787467e+00 3.8320270066646733e+00
27 1.1087347847647036e+00 7.6622506480526842e-01 5.3675592400142980e-01
28 -1.1362727186873163e-01 1.0342403636003235e+00 -6.9515254620422950e-01
29 -5.1151379646253270e-01 1.0538375334834587e+01 -2.8672542718355953e-01
30 -1.0980785799734369e+00 3.1399692933387495e+00 -3.0791049438024598e+00
31 7.4624042429388004e-01 -2.3900962747552450e+00 1.0373889218509238e+01
32 -8.3353220233959657e+00 3.2428940106811888e-01 5.7637395907890621e-01
...

4
unittest/force-styles/tests/atomic-pair-table_bitmap.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 2 Jun 2020
date_generated: Tue Jun 2 16:53:15 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:22 202
epsilon: 5e-13
prerequisites: ! |
pair table

4
unittest/force-styles/tests/atomic-pair-table_linear.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 2 Jun 2020
date_generated: Tue Jun 2 16:46:19 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:22 202
epsilon: 5e-13
prerequisites: ! |
pair table

4
unittest/force-styles/tests/atomic-pair-table_lookup.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 2 Jun 2020
date_generated: Tue Jun 2 16:45:40 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:22 202
epsilon: 5e-13
prerequisites: ! |
pair table

4
unittest/force-styles/tests/atomic-pair-table_spline.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 2 Jun 2020
date_generated: Tue Jun 2 16:47:29 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:22 202
epsilon: 5e-13
prerequisites: ! |
pair table

76
unittest/force-styles/tests/bond-class2.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 17:49:16 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:27 202
epsilon: 1e-13
prerequisites: ! |
atom full
@ -23,66 +23,66 @@ init_energy: 26.4298596421327
init_stress: ! |-
-3.0141734112468595e+02 -3.1150388091129679e+02 -2.6058470202224748e+02 -1.9292943555936553e+01 -1.4107089561246062e+00 1.2759470887440076e+01
init_forces: ! |2
21 7.1042357682646404e+00 1.1134804697492651e+01 -3.8368402885663073e+01
22 1.9200692242554261e+01 4.6531060525874279e+00 3.0123746382612186e+01
23 -2.6304928010818902e+01 -1.5787910750080078e+01 8.2446565030508907e+00
19 2.7924176309592106e+01 1.7864374209535594e+01 3.3829318447430467e+01
18 -6.8243320112081278e+00 4.5837440084223076e+00 -4.8061490502468466e+01
20 -2.1099844298383978e+01 -2.2448118217957902e+01 1.4232172055038001e+01
28 2.1551008635816927e+01 -9.2616399704789991e+00 1.4581621559271095e+01
1 1.3738123124403696e+01 -1.2372959781617972e+01 -4.1195181594784785e+01
2 -2.4793732733641569e+01 -2.0403328205609661e+01 2.9181516921770921e+01
3 7.8193691709543742e+01 -3.6596608366065141e+01 -4.8323005748617874e+01
4 5.9502197247616113e+00 -1.6680826308132446e+00 4.2218335642085876e+00
5 -1.6158453067593426e+00 -2.4831170760984631e+00 8.2507138342254258e+00
6 -8.1174741545190599e+01 8.1076516681367011e+01 3.8793650376973197e+01
7 -8.7231319177681635e-02 4.4743601081267120e-01 2.2322556715451980e+00
8 1.7727792025598848e+01 -4.9060964866335288e+00 3.0054710141579413e+01
9 -5.4384717483109544e+00 -5.8575677401837627e+00 -2.4067122128118815e+01
10 8.1188263973809995e+01 -6.1075218904782398e+00 2.8418048943082294e+01
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29 -2.3818431593853170e+01 -2.7692023525761574e+01 -5.7812600692195097e+00
run_energy: 11.0473171333048
run_stress: ! |-
-1.4852712504356052e+02 -1.9983434269203804e+02 -1.6958399346360650e+02 2.4915064894614105e+01 2.6429352567045122e+01 1.1402862872836554e+01
run_forces: ! |2
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20 -1.6673437825416528e+01 -1.7716533205305470e+01 1.0397572459884350e+01
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6 -4.2290686184681540e+01 4.2224824761005884e+01 1.8529188607548278e+01
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5 1.2479840534608451e+00 1.7133652758827786e+00 -5.8796845220898595e+00
13 -1.2723199064464621e+01 4.6042668036810674e+00 2.8681948350869607e-01
2 -7.2376429946058520e+00 -6.1508458361605616e+00 8.1367348066584384e+00
1 -3.5631641703490464e+00 -2.6651736992487173e+01 -2.0238295956108619e+01
27 2.3146874422269574e+00 3.3337796720029980e+00 4.6938982241463839e-01
29 -2.7152089776762964e+00 -3.1676403221193179e+00 -7.3389988406386997e-01
18 1.2970338177081336e+01 1.5269368987959455e+01 -1.4709441761879583e+01
19 3.7030996483351912e+00 2.4471642173460157e+00 4.3118693019952339e+00
20 -1.6673437825416528e+01 -1.7716533205305470e+01 1.0397572459884350e+01
21 -1.2939143040659487e+00 -1.6310318578056515e-01 -2.9670329043561345e+00
22 1.8698597825995587e+00 4.9273673214457669e-01 2.8002381199733750e+00
23 -5.7594547853361000e-01 -3.2963354636401154e-01 1.6679478438275974e-01
24 4.1876740324734651e+00 -5.2749970947748643e+00 5.3300662359604090e+00
25 -6.8200185358534435e+00 8.9526747058374445e-01 -5.7340586378034830e+00
26 2.6323445033799779e+00 4.3797296241911194e+00 4.0399240184307428e-01
27 2.3146874422269574e+00 3.3337796720029980e+00 4.6938982241463839e-01
28 4.0052153544933905e-01 -1.6613934988368023e-01 2.6451006164923158e-01
29 -2.7152089776762964e+00 -3.1676403221193179e+00 -7.3389988406386997e-01
...

78
unittest/force-styles/tests/bond-gromos.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 17:49:16 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:27 202
epsilon: 5e-13
prerequisites: ! |
atom full
@ -15,7 +15,7 @@ bond_coeff: ! |
3 350.0 1.3
4 650.0 1.2
5 450.0 1.0
equilibrium: 5 1.5 1.1 1.3 1.2 1
equilibrium: 5 1.5 1.1 1.3 1.2 1.0
extract: ! |
kappa 1
r0 1
@ -24,66 +24,66 @@ init_energy: 33.7093041764133
init_stress: ! |-
-4.9434621198085694e+02 -8.4488926562658799e+02 -5.9511281447935380e+02 4.2664504799973329e+01 1.0460761950422788e+02 -3.0526296320246485e+02
init_forces: ! |2
21 -6.2995277786506350e+00 2.3659979636522017e+00 -3.0358871093633212e+01
22 1.7177417753800956e+01 4.1627846281963601e+00 2.6949454185660340e+01
23 -1.0877889975150321e+01 -6.5287825918485618e+00 3.4094169079728722e+00
19 5.2198656802002972e+01 3.3393870888352190e+01 6.3237137737040911e+01
18 -3.8062428849859124e+01 -1.8354342077704509e+01 -7.2772242621182528e+01
20 -1.4136227952143850e+01 -1.5039528810647681e+01 9.5351048841416191e+00
28 -3.5319623664811428e+00 1.5178762340275660e+00 -2.3897600089130737e+00
1 -7.3813645861012702e+01 -3.0183926266607045e+02 -1.6793945612930409e+02
2 -3.8756027458438091e+01 -3.1893219011238056e+01 4.5614739952588032e+01
3 2.9123301745445883e+02 1.4707574246206141e+02 -5.7348564668692788e+01
4 2.4306031541739500e+01 -6.8139448481289309e+00 1.7245753017925672e+01
5 -5.9736431865662398e+00 -9.1798734328292184e+00 3.0502189952190211e+01
6 -2.6711242668976513e+02 2.5580853110777204e+02 5.7705301727499460e+01
7 -9.6018090540456513e-01 4.9250603799493691e+00 2.4571097766306973e+01
8 8.8330161212295181e+01 -8.3611681294281837e+01 2.9688059678547468e+01
9 2.9565819564033080e+00 3.1844201625973407e+00 1.3083899727648706e+01
10 6.2118678044585693e+01 -3.3367367396929183e+01 8.4522012862083628e+01
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13 -5.6680879257268451e+01 2.2422370404811520e+01 1.0653211237391849e+00
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8 8.8330161212295181e+01 -8.3611681294281837e+01 2.9688059678547468e+01
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16 -1.3092666946019418e+02 1.3712561750638866e+02 1.1374268152198681e+02
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13 -5.6680879257268451e+01 2.2422370404811520e+01 1.0653211237391849e+00
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1 -7.3813645861012702e+01 -3.0183926266607045e+02 -1.6793945612930409e+02
27 2.7144514843627896e+01 2.5934786050804597e+01 8.1210486636920063e+00
29 -2.3612552477146753e+01 -2.7452662284832162e+01 -5.7312886547789326e+00
18 -3.8062428849859124e+01 -1.8354342077704509e+01 -7.2772242621182528e+01
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20 -1.4136227952143850e+01 -1.5039528810647681e+01 9.5351048841416191e+00
21 -6.2995277786506350e+00 2.3659979636522017e+00 -3.0358871093633212e+01
22 1.7177417753800956e+01 4.1627846281963601e+00 2.6949454185660340e+01
23 -1.0877889975150321e+01 -6.5287825918485618e+00 3.4094169079728722e+00
24 -2.7173897863485422e+01 1.4173322191902688e+01 -2.6719617648889162e+01
25 3.2499389934583398e+01 -5.2319308439615719e+00 2.7321627108938777e+01
26 -5.3254920710979778e+00 -8.9413913479411171e+00 -6.0200946004961675e-01
27 2.7144514843627896e+01 2.5934786050804597e+01 8.1210486636920063e+00
28 -3.5319623664811428e+00 1.5178762340275660e+00 -2.3897600089130737e+00
29 -2.3612552477146753e+01 -2.7452662284832162e+01 -5.7312886547789326e+00
run_energy: 13.1412074484263
run_stress: ! |-
-1.7712817307543553e+01 9.9186570536460863e+01 -6.3071147544166974e+00 1.4368089067985522e+02 -5.7606550682183347e+01 1.7616664326524693e+02
run_forces: ! |2
21 4.7897081961244847e+00 -2.8605406833522649e+00 3.0977130920722566e+01
22 -1.7918556568867626e+01 -4.6703331955594800e+00 -2.7109680274275405e+01
23 1.3128848372743141e+01 7.5308738789117449e+00 -3.8674506464471587e+00
19 -4.6802962707189259e+01 -3.0934968064775745e+01 -5.4490895634844236e+01
18 4.1832430621016663e+01 2.5652919700358634e+01 5.7593570983602341e+01
20 4.9705320861725975e+00 5.2820483644171112e+00 -3.1026753487581034e+00
28 9.6689765005450079e-01 -4.0584177852906056e-01 6.4004063349765683e-01
1 2.0069180740097899e+01 9.4022485548754133e+01 5.3539525505764772e+01
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3 -1.0851737454072588e+02 -9.0099644358626705e+01 2.4440973419201697e+01
4 3.2220343473495070e+01 -7.1247780002486332e+00 2.1731536625773387e+01
5 1.6306483804495421e+01 2.1846570781821811e+01 -6.6652071839457818e+01
6 1.8698800274051098e+02 -1.8272129568660995e+02 -3.0136854879483039e+01
7 -8.3949405309403051e+00 2.6280971485228651e+01 1.0903590830506668e+02
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14 -5.6628883708684112e+00 9.8274362882734767e-01 -1.4665176688583914e+01
3 -1.0851737454072588e+02 -9.0099644358626705e+01 2.4440973419201697e+01
6 1.8698800274051098e+02 -1.8272129568660995e+02 -3.0136854879483039e+01
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8 -1.2716234804514738e+02 1.0821158623332619e+02 -8.6908797762784417e+01
9 -3.9769735721222061e+00 -4.3749223075325601e+00 -1.8006043189314209e+01
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17 -5.4692457715367922e+01 3.7446218114779235e+01 1.5336038102607316e+02
5 1.6306483804495421e+01 2.1846570781821811e+01 -6.6652071839457818e+01
13 2.8570434558709564e+01 -1.0627517074801393e+01 -4.4951531693236912e-01
2 1.2872154456647905e+01 1.1728309670913815e+01 -1.3646438316538653e+01
1 2.0069180740097899e+01 9.4022485548754133e+01 5.3539525505764772e+01
27 -2.4578079502596559e+01 -2.7430420037351322e+01 -6.9425626040261061e+00
29 2.3611181852542057e+01 2.7836261815880384e+01 6.3025219705284492e+00
18 4.1832430621016663e+01 2.5652919700358634e+01 5.7593570983602341e+01
19 -4.6802962707189259e+01 -3.0934968064775745e+01 -5.4490895634844236e+01
20 4.9705320861725975e+00 5.2820483644171112e+00 -3.1026753487581034e+00
21 4.7897081961244847e+00 -2.8605406833522649e+00 3.0977130920722566e+01
22 -1.7918556568867626e+01 -4.6703331955594800e+00 -2.7109680274275405e+01
23 1.3128848372743141e+01 7.5308738789117449e+00 -3.8674506464471587e+00
24 2.9449876229838878e+01 -2.1491535239090361e+01 3.1513526914075225e+01
25 -3.9014446040695326e+01 5.4402718063693252e+00 -3.2922267227318770e+01
26 9.5645698108564474e+00 1.6051263432721036e+01 1.4087403132435443e+00
27 -2.4578079502596559e+01 -2.7430420037351322e+01 -6.9425626040261061e+00
28 9.6689765005450079e-01 -4.0584177852906056e-01 6.4004063349765683e-01
29 2.3611181852542057e+01 2.7836261815880384e+01 6.3025219705284492e+00
...

78
unittest/force-styles/tests/bond-harmonic.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 17:49:16 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:27 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -15,7 +15,7 @@ bond_coeff: ! |
3 350.0 1.3
4 650.0 1.2
5 450.0 1.0
equilibrium: 5 1.5 1.1 1.3 1.2 1
equilibrium: 5 1.5 1.1 1.3 1.2 1.0
extract: ! |
kappa 1
r0 1
@ -24,66 +24,66 @@ init_energy: 4.78937402460125
init_stress: ! |-
-7.8339576416581650e+01 -1.1712828041794818e+02 -9.5949529209186267e+01 -7.1916460767231181e+00 8.3588128261115031e+00 -4.3565947473672914e+01
init_forces: ! |2
21 -1.5332952658285048e+00 5.9630208068632040e-01 -7.4967230017303281e+00
22 4.2380253233105529e+00 1.0270453290850614e+00 6.6489894421385651e+00
23 -2.7047300574820481e+00 -1.6233474097713818e+00 8.4773355959176278e-01
19 1.2597490501067170e+01 8.0591915019111742e+00 1.5261489294231819e+01
18 -9.0963607969319646e+00 -4.3343406270234155e+00 -1.7623055551859267e+01
20 -3.5011297041352050e+00 -3.7248508748877587e+00 2.3615662576274494e+00
28 -8.8466157439236681e-01 3.8018717064230995e-01 -5.9857060538593476e-01
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29 1.1221534149496948e+00 1.3205475380864353e+00 2.9981971563561016e-01
...

78
unittest/force-styles/tests/bond-harmonic_shift.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 17:49:16 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:27 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -15,73 +15,73 @@ bond_coeff: ! |
3 350.0 1.3 0.3
4 650.0 1.2 0.2
5 450.0 1.0 0.0
equilibrium: 5 1.5 1.1 1.3 1.2 1
equilibrium: 5 1.5 1.1 1.3 1.2 1.0
extract: ! ""
natoms: 29
init_energy: -9395.51998238922
init_stress: ! |-
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init_forces: ! |2
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run_stress: ! |-
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run_forces: ! |2
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29 1.1221534149496948e+00 1.3205475380864353e+00 2.9981971563561016e-01
...

78
unittest/force-styles/tests/bond-harmonic_shift_cut.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 17:49:16 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:27 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -15,73 +15,73 @@ bond_coeff: ! |
3 350.0 1.3 0.3
4 650.0 1.2 0.2
5 450.0 1.0 0.0
equilibrium: 5 1.5 1.1 1.3 1.2 1
equilibrium: 5 1.5 1.1 1.3 1.2 1.0
extract: ! ""
natoms: 29
init_energy: 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
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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...

78
unittest/force-styles/tests/bond-hybrid.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 17:49:16 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:27 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -16,73 +16,73 @@ bond_coeff: ! |
3 morse 7000.0 0.2 1.3
4 harmonic 650.0 1.2
5 harmonic 450.0 1.0
equilibrium: 5 1.5 1.1 1.3 1.2 1
equilibrium: 5 1.5 1.1 1.3 1.2 1.0
extract: ! ""
natoms: 29
init_energy: 4.63957309438403
init_stress: ! |-
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init_forces: ! |2
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...

78
unittest/force-styles/tests/bond-mm3.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 17:49:16 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:12:59 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -15,73 +15,73 @@ bond_coeff: ! |
3 350.0 1.3
4 650.0 1.2
5 450.0 1.0
equilibrium: 5 1.5 1.1 1.3 1.2 1
equilibrium: 5 1.5 1.1 1.3 1.2 1.0
extract: ! ""
natoms: 29
init_energy: 4.24726500827314
init_stress: ! |-
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init_forces: ! |2
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23 -2.6674525465838426e+00 -1.6009738828488240e+00 8.3604980693073927e-01
24 -6.3249604405239541e+00 3.4306019090805862e+00 -6.2712808438684586e+00
25 7.6360587942644349e+00 -1.2292948148390599e+00 6.4194913005680059e+00
26 -1.3110983537404810e+00 -2.2013070942415265e+00 -1.4821045669954713e-01
27 6.4855564979522047e+00 6.1247764189743465e+00 1.9598858571712741e+00
28 -8.8893502113952572e-01 3.8202370302341726e-01 -6.0146206092167276e-01
29 -5.5966214768126790e+00 -6.5068001219977640e+00 -1.3584237962496013e+00
run_energy: 2.7840031733222
run_stress: ! |-
-3.3176349276076081e+01 -7.0861734750171834e+01 -6.6497177408580541e+01 4.3530530016090383e+00 1.7931488170109755e+01 -1.7412623564820610e+01
run_forces: ! |2
21 -2.6039938274492735e+00 -1.8787138667440237e+00 2.9890541959606267e+00
22 -1.2255684072563606e+00 -3.1925432678461058e-01 -1.8546497129607979e+00
23 3.8295622347056342e+00 2.1979681935286344e+00 -1.1344044829998290e+00
19 -3.8133884319280338e-02 -2.5101220081763645e-02 -4.4818244511718730e-02
18 1.1317439099744606e+01 1.2032816433828868e+01 -7.0977501357068000e+00
20 -1.1279305215425325e+01 -1.2007715213747105e+01 7.1425683802185187e+00
28 -3.7520449433645222e+00 1.5828960332570374e+00 -2.4856758166887203e+00
1 -5.5715410149592497e+00 -2.5251349741037203e+01 -1.5572905703664894e+01
2 -4.3455868180470922e+00 -3.6918164637020947e+00 4.8884563025928447e+00
3 1.8581527266815918e+01 1.5322067963758101e+01 -2.8763509151561468e+00
4 5.7385479601379714e+00 -1.4883245762717821e+00 4.1334941089743706e+00
5 5.3454960860393225e-02 8.2096985629985242e-02 -2.6591691336086609e-01
6 -1.6190718726895462e+01 1.4262929577764384e+01 -4.4940476295942577e+00
7 -5.7362650250441005e-01 2.6689302823817287e+00 1.2600172725439625e+01
8 2.8501589847864786e+00 -2.4475415953933073e+00 1.5189734371540622e+00
9 -2.4521717526374557e-02 -2.5781435282419579e-02 -1.0850209995152073e-01
10 7.2685702677797366e+00 -8.1602510048302062e+00 1.5022682965625678e+00
11 1.3549228094124424e+00 3.3256852283540939e+00 5.4632255772287239e+00
12 1.0270734000184392e+00 -1.6029979821696303e+00 -4.8276161180134318e+00
13 -8.0732724631956110e+00 3.0369790782484900e+00 1.2627794368744644e-01
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3 1.8581527266815918e+01 1.5322067963758101e+01 -2.8763509151561468e+00
6 -1.6190718726895462e+01 1.4262929577764384e+01 -4.4940476295942577e+00
7 -5.7362650250441005e-01 2.6689302823817287e+00 1.2600172725439625e+01
15 2.0286286854793842e-01 -4.2002361458244888e+00 -1.5894053678684026e+00
8 2.8501589847864786e+00 -2.4475415953933073e+00 1.5189734371540622e+00
9 -2.4521717526374557e-02 -2.5781435282419579e-02 -1.0850209995152073e-01
16 -1.0870817984958666e+01 1.2421541116694083e+01 4.8942055159079132e+00
17 5.2269632421618955e+00 -3.6992213173060264e+00 -1.4018367790386835e+01
5 5.3454960860393225e-02 8.2096985629985242e-02 -2.6591691336086609e-01
13 -8.0732724631956110e+00 3.0369790782484900e+00 1.2627794368744644e-01
2 -4.3455868180470922e+00 -3.6918164637020947e+00 4.8884563025928447e+00
1 -5.5715410149592497e+00 -2.5251349741037203e+01 -1.5572905703664894e+01
27 2.7160036274032340e+00 -2.8021217770496021e+00 2.2088718569043264e+00
29 1.0360413159612885e+00 1.2192257437925649e+00 2.7680395978439398e-01
18 1.1317439099744606e+01 1.2032816433828868e+01 -7.0977501357068000e+00
19 -3.8133884319280338e-02 -2.5101220081763645e-02 -4.4818244511718730e-02
20 -1.1279305215425325e+01 -1.2007715213747105e+01 7.1425683802185187e+00
21 -2.6039938274492735e+00 -1.8787138667440237e+00 2.9890541959606267e+00
22 -1.2255684072563606e+00 -3.1925432678461058e-01 -1.8546497129607979e+00
23 3.8295622347056342e+00 2.1979681935286344e+00 -1.1344044829998290e+00
24 5.1418191798260491e+00 -9.7969476502364596e+00 7.8173689980005641e+00
25 -1.0143244857709243e+01 1.4027589023443698e+00 -8.5540823785769291e+00
26 5.0014256778831943e+00 8.3941887478920894e+00 7.3671338057636482e-01
27 2.7160036274032340e+00 -2.8021217770496021e+00 2.2088718569043264e+00
28 -3.7520449433645222e+00 1.5828960332570374e+00 -2.4856758166887203e+00
29 1.0360413159612885e+00 1.2192257437925649e+00 2.7680395978439398e-01
...

78
unittest/force-styles/tests/bond-morse.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 17:49:16 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:27 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -15,7 +15,7 @@ bond_coeff: ! |
3 7000.0 0.2 1.3
4 7500.0 0.4 1.2
5 7000.0 0.3 1.0
equilibrium: 5 1.5 1.1 1.3 1.2 1
equilibrium: 5 1.5 1.1 1.3 1.2 1.0
extract: ! |
r0 1
natoms: 29
@ -23,66 +23,66 @@ init_energy: 5.60715454070921
init_stress: ! |-
-1.1365471352755087e+02 -1.3117272554114714e+02 -1.4763909124402684e+02 4.5922194837084724e+00 1.3188910497152156e+01 -4.9709355153349769e+01
init_forces: ! |2
21 -2.1292522778401484e+00 8.3681902993574631e-01 -1.0456543554470633e+01
22 5.9096952509299348e+00 1.4321587156167632e+00 9.2716532658646909e+00
23 -3.7804429730897864e+00 -2.2689777455525095e+00 1.1848902886059425e+00
19 1.7449104703805535e+01 1.1162991258691960e+01 2.1139077231969274e+01
18 -1.2561303666996233e+01 -5.9628611559046174e+00 -2.4435974798743782e+01
20 -4.8878010368093019e+00 -5.2001301027873428e+00 3.2968975667745082e+00
28 -1.2392285181626443e+00 5.3256386141007839e-01 -8.3847404001650405e-01
1 1.0808126277859049e+00 -2.4833417929034365e+01 -2.8458697758252427e+01
2 -1.3090999877896955e+01 -1.0772882402088289e+01 1.5407733823855041e+01
3 3.0456205073524366e+01 1.5809915985625832e+01 -2.1598944037856057e+01
4 8.8713463313619556e+00 -2.4869902981383678e+00 6.2944478412455851e+00
5 -2.2678975048300209e+00 -3.4851448944569343e+00 1.1580176171216390e+01
6 -3.3438238480111224e+01 3.1304807931964429e+01 2.8749236595464831e+00
7 -3.0585877487086727e-01 1.5688428352380774e+00 7.8269478363230354e+00
8 1.0021319252154896e+01 -1.0847617181403265e+01 6.5325631298484199e-01
9 1.0426151928866081e+00 1.1229605304421777e+00 4.6139335352118538e+00
10 9.1471753211686533e+00 -3.6683071593134176e+00 1.2852548988418468e+01
11 -6.6627555421674023e-01 -1.6504235240582910e+00 -2.7080125293588715e+00
12 1.1001196263293442e+01 7.6447730080941589e+00 -5.6225811750320291e+00
13 -2.0317595063271646e+01 8.0374307564261560e+00 3.8187063235626600e-01
14 5.3700342562960186e+00 -1.0927307685485257e+00 1.3926228586369799e+01
3 3.0456205073524366e+01 1.5809915985625832e+01 -2.1598944037856057e+01
6 -3.3438238480111224e+01 3.1304807931964429e+01 2.8749236595464831e+00
7 -3.0585877487086727e-01 1.5688428352380774e+00 7.8269478363230354e+00
15 4.6609400189370959e-01 -1.7909488085925670e+01 -6.3823073745841539e+00
8 1.0021319252154896e+01 -1.0847617181403265e+01 6.5325631298484199e-01
9 1.0426151928866081e+00 1.1229605304421777e+00 4.6139335352118538e+00
16 -3.0404842380534426e+01 2.7321823844657757e+01 4.9470802433074290e+01
17 2.3034909315366320e+01 -1.6063552649481462e+01 -6.1112326945518511e+01
5 -2.2678975048300209e+00 -3.4851448944569343e+00 1.1580176171216390e+01
13 -2.0317595063271646e+01 8.0374307564261560e+00 3.8187063235626600e-01
2 -1.3090999877896955e+01 -1.0772882402088289e+01 1.5407733823855041e+01
1 1.0808126277859049e+00 -2.4833417929034365e+01 -2.8458697758252427e+01
27 9.3440280239221600e+00 8.8903193246933316e+00 2.8056881098030990e+00
29 -8.1047995057595159e+00 -9.4228831861034106e+00 -1.9672140697865950e+00
18 -1.2561303666996233e+01 -5.9628611559046174e+00 -2.4435974798743782e+01
19 1.7449104703805535e+01 1.1162991258691960e+01 2.1139077231969274e+01
20 -4.8878010368093019e+00 -5.2001301027873428e+00 3.2968975667745082e+00
21 -2.1292522778401484e+00 8.3681902993574631e-01 -1.0456543554470633e+01
22 5.9096952509299348e+00 1.4321587156167632e+00 9.2716532658646909e+00
23 -3.7804429730897864e+00 -2.2689777455525095e+00 1.1848902886059425e+00
24 -9.2661563457622229e+00 4.9020582513564221e+00 -9.1385479515926846e+00
25 1.1119638105723428e+01 -1.7901006048460335e+00 9.3480710414084971e+00
26 -1.8534817599612055e+00 -3.1119576465103886e+00 -2.0952308981581247e-01
27 9.3440280239221600e+00 8.8903193246933316e+00 2.8056881098030990e+00
28 -1.2392285181626443e+00 5.3256386141007839e-01 -8.3847404001650405e-01
29 -8.1047995057595159e+00 -9.4228831861034106e+00 -1.9672140697865950e+00
run_energy: 2.93512285189547
run_stress: ! |-
-3.1267924237437434e+01 -7.7178064407406936e+01 -7.4572643231772119e+01 1.3014493603880005e+01 2.0921266501526119e+01 -1.3402544258943628e+01
run_forces: ! |2
21 -2.4258823844294564e+00 -2.3049533124775818e+00 5.9876217328634826e+00
22 -2.9133830811925550e+00 -7.5905907922828242e-01 -4.4082871396010610e+00
23 5.3392654656220113e+00 3.0640123917058641e+00 -1.5793345932624214e+00
19 -4.4086320218577528e+00 -2.9041876446945807e+00 -5.1723085521178698e+00
18 1.7957969728657570e+01 1.7322107185310820e+01 -3.3780033338614492e+00
20 -1.3549337706799816e+01 -1.4417919540616237e+01 8.5503118859793190e+00
28 -4.0752072342618000e+00 1.7169408304671268e+00 -2.6991936440855149e+00
1 -7.9782897331594516e+00 -2.7635492249481491e+01 -1.3185584565747471e+01
2 -2.0523781926098521e+00 -1.7443657459368178e+00 2.3077543476068776e+00
3 2.1730756816916443e+01 8.7795470509783868e+00 -1.8197697574427512e+00
4 7.0664804632073395e+00 -1.8424346114624681e+00 5.0573486784908388e+00
5 1.1477030718746297e+00 1.7412871497471325e+00 -5.6863495147956025e+00
6 -2.0392267920708051e+01 1.7186577883679512e+01 -1.0144536450282487e+01
7 -1.0505961556650811e+00 4.7766846328594976e+00 2.2422433551783566e+01
8 2.9453615500167256e+00 -2.1119950390766897e+00 2.1326154124333536e+00
9 -3.2924743415825569e-01 -3.4422903876528793e-01 -1.4529178750978800e+00
10 9.4915657011755776e+00 -1.1508588857399364e+01 -3.2964294453993653e-01
11 2.4068795295812935e+00 5.8756512305229496e+00 9.6725936037311033e+00
12 -2.3892652603353697e+00 -5.1165179952683895e+00 -5.7890543146688884e+00
13 -6.9084170863190266e+00 2.6061306737033436e+00 1.0100429670491046e-01
14 3.8845330174617585e+00 -6.3211029927418838e-01 9.9722691728496251e+00
3 2.1730756816916443e+01 8.7795470509783868e+00 -1.8197697574427512e+00
6 -2.0392267920708051e+01 1.7186577883679512e+01 -1.0144536450282487e+01
7 -1.0505961556650811e+00 4.7766846328594976e+00 2.2422433551783566e+01
15 9.4902474816440249e-02 -1.9112306616715593e+00 -7.2587167172707878e-01
8 2.9453615500167256e+00 -2.1119950390766897e+00 2.1326154124333536e+00
9 -3.2924743415825569e-01 -3.4422903876528793e-01 -1.4529178750978800e+00
16 -8.3030755036620096e+00 1.2330023321044887e+01 -1.0824196111117136e+01
17 6.3535466156689069e-01 -4.4893744419945164e-01 -1.7080958581810448e+00
5 1.1477030718746297e+00 1.7412871497471325e+00 -5.6863495147956025e+00
13 -6.9084170863190266e+00 2.6061306737033436e+00 1.0100429670491046e-01
2 -2.0523781926098521e+00 -1.7443657459368178e+00 2.3077543476068776e+00
1 -7.9782897331594516e+00 -2.7635492249481491e+01 -1.3185584565747471e+01
27 8.3432986828220290e-01 -5.5321449653710282e+00 1.8334651187311577e+00
29 3.2408773659795971e+00 3.8152041349039014e+00 8.6572852535435707e-01
18 1.7957969728657570e+01 1.7322107185310820e+01 -3.3780033338614492e+00
19 -4.4086320218577528e+00 -2.9041876446945807e+00 -5.1723085521178698e+00
20 -1.3549337706799816e+01 -1.4417919540616237e+01 8.5503118859793190e+00
21 -2.4258823844294564e+00 -2.3049533124775818e+00 5.9876217328634826e+00
22 -2.9133830811925550e+00 -7.5905907922828242e-01 -4.4082871396010610e+00
23 5.3392654656220113e+00 3.0640123917058641e+00 -1.5793345932624214e+00
24 8.1687687509411617e+00 -1.2535294430952119e+01 1.1259156626988446e+01
25 -1.4447730301886924e+01 2.0000528212963182e+00 -1.2185178183672727e+01
26 6.2789615509457635e+00 1.0535241609655801e+01 9.2602155668428099e-01
27 8.3432986828220290e-01 -5.5321449653710282e+00 1.8334651187311577e+00
28 -4.0752072342618000e+00 1.7169408304671268e+00 -2.6991936440855149e+00
29 3.2408773659795971e+00 3.8152041349039014e+00 8.6572852535435707e-01
...

78
unittest/force-styles/tests/bond-nonlinear.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 17:49:16 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:27 202
epsilon: 5e-13
prerequisites: ! |
atom full
@ -15,73 +15,73 @@ bond_coeff: ! |
3 350.0 1.3 2.0
4 650.0 1.2 1.4
5 450.0 1.0 1.1
equilibrium: 5 1.5 1.1 1.3 1.2 1
equilibrium: 5 1.5 1.1 1.3 1.2 1.0
extract: ! ""
natoms: 29
init_energy: 1.94517280328209
init_stress: ! |-
-4.6285156743941478e+01 -4.7612744010814460e+01 -5.4259238719546723e+01 -6.1403939411158568e+00 1.2501743297533752e-01 -1.4681360384097960e+01
init_forces: ! |2
21 -1.2675894270973536e+00 4.9273132734229252e-01 -6.1963631191874207e+00
22 3.5029521927225251e+00 8.4890731250600238e-01 5.4957416175923797e+00
23 -2.2353627656251716e+00 -1.3416386398482949e+00 7.0062150159504100e-01
19 1.0420855616130657e+01 6.6666984997566789e+00 1.2624560138294289e+01
18 -7.5271727558284987e+00 -3.5881101455138715e+00 -1.4576394083518663e+01
20 -2.8936828603021589e+00 -3.0785883542428074e+00 1.9518339452243740e+00
28 -7.3112718591878911e-01 3.1420509745216413e-01 -4.9468774835180696e-01
1 3.9502825492764706e+00 -4.9862213363700576e+00 -1.3355098703403360e+01
2 -7.7961987512159485e+00 -6.4156697817989308e+00 9.1759037748844392e+00
3 1.0006597566536476e+01 4.8144996974750836e+00 -6.2689819309509227e+00
4 2.5266037282126805e+00 -7.0830725400622274e-01 1.7926901722356485e+00
5 -6.3964116781261926e-01 -9.8295542260570690e-01 3.2660900212013262e+00
6 -1.0662314743341112e+01 1.0050100763491988e+01 1.3364048366750527e+00
7 -8.4697571367648813e-02 4.3443964639661542e-01 2.1674168845988455e+00
8 2.8268081307196469e+00 -3.6878714411382587e+00 -1.0859064717246671e+00
9 6.1442445809006629e-01 6.6177283822537591e-01 2.7190411490046684e+00
10 2.8674750156470861e+00 -1.2303836523494371e+00 3.9767025935469684e+00
11 -1.8860085646093602e-01 -4.6718101570842419e-01 -7.6654993435026531e-01
12 3.0582246711403358e+00 2.0893893741385194e+00 -1.5360165142638822e+00
13 -5.8145858741705485e+00 2.3001901157790883e+00 1.0928555164844277e-01
14 1.5320026234856354e+00 -3.1174222067896146e-01 3.9729762812155718e+00
3 1.0006597566536476e+01 4.8144996974750836e+00 -6.2689819309509227e+00
6 -1.0662314743341112e+01 1.0050100763491988e+01 1.3364048366750527e+00
7 -8.4697571367648813e-02 4.3443964639661542e-01 2.1674168845988455e+00
15 1.3321501208544259e-01 -5.1187371262390782e+00 -1.8241366560905146e+00
8 2.8268081307196469e+00 -3.6878714411382587e+00 -1.0859064717246671e+00
9 6.1442445809006629e-01 6.6177283822537591e-01 2.7190411490046684e+00
16 -8.8106920783940001e+00 8.0783146433448412e+00 1.3514730527506519e+01
17 6.4810972875689732e+00 -4.5196378279564353e+00 -1.7194551581733872e+01
5 -6.3964116781261926e-01 -9.8295542260570690e-01 3.2660900212013262e+00
13 -5.8145858741705485e+00 2.3001901157790883e+00 1.0928555164844277e-01
2 -7.7961987512159485e+00 -6.4156697817989308e+00 9.1759037748844392e+00
1 3.9502825492764706e+00 -4.9862213363700576e+00 -1.3355098703403360e+01
27 5.5379883350610015e+00 5.2743959614633891e+00 1.6614192482961685e+00
29 -4.8068611491422129e+00 -5.5886010589155530e+00 -1.1667314999443616e+00
18 -7.5271727558284987e+00 -3.5881101455138715e+00 -1.4576394083518663e+01
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20 -2.8936828603021589e+00 -3.0785883542428074e+00 1.9518339452243740e+00
21 -1.2675894270973536e+00 4.9273132734229252e-01 -6.1963631191874207e+00
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23 -2.2353627656251716e+00 -1.3416386398482949e+00 7.0062150159504100e-01
24 -5.5046199478770506e+00 2.9019939185041252e+00 -5.4248170427562510e+00
25 6.6002005697899735e+00 -1.0625366509009690e+00 5.5486647341682938e+00
26 -1.0955806219129229e+00 -1.8394572676031560e+00 -1.2384769141204263e-01
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28 -7.3112718591878911e-01 3.1420509745216413e-01 -4.9468774835180696e-01
29 -4.8068611491422129e+00 -5.5886010589155530e+00 -1.1667314999443616e+00
run_energy: 1.60221401500865
run_stress: ! |-
-1.7894426220952084e+01 -3.3728250509849055e+01 -3.8856295043767098e+01 2.1722529991079709e+00 1.5291493328513566e+01 -7.9128722449235616e+00
run_forces: ! |2
21 -2.3649659661129725e+00 -1.5838854024290856e+00 2.0081259559550184e+00
22 -7.2228945076560236e-01 -1.8813954668238861e-01 -1.0930904016107921e+00
23 3.0872554168785746e+00 1.7720249491114741e+00 -9.1503555434422634e-01
19 5.9949649966483409e-01 3.9453161227090916e-01 7.0491172696311766e-01
18 1.0105124093497874e+01 1.1002636566890333e+01 -7.4894195218690358e+00
20 -1.0704620593162709e+01 -1.1397168179161241e+01 6.7845077949059185e+00
28 -3.3660917105146617e+00 1.4207882412977266e+00 -2.2301625565655043e+00
1 -2.0362867484181368e-01 -7.7661831831624930e+00 -7.8761234682409587e+00
2 -3.4810156667381889e+00 -2.9344101957342712e+00 3.9400789817696489e+00
3 8.2796441224152737e+00 4.0759969945626455e+00 -4.5893352700405661e+00
4 3.2276528980611054e+00 -8.5686664815065283e-01 2.3359777219616156e+00
5 -2.2516775106081222e-01 -3.4736191903190883e-01 1.1404605390580687e+00
6 -8.8542346965421714e+00 7.6299909019776004e+00 -3.1280947967649118e+00
7 -2.9805983103953754e-01 1.4811147991049112e+00 7.1034433619716104e+00
8 2.0031214069478711e+00 -1.5587637607176430e+00 1.4001390813777994e+00
9 -1.0140332348048609e-01 -1.0469732694123478e-01 -4.4478198451781953e-01
10 2.9840060497075021e+00 -4.1864303564181435e+00 7.3344758722653447e-01
11 6.9255892538096775e-01 1.7075497758508813e+00 2.7996396044598453e+00
12 1.9073891668891783e+00 1.0748897639146415e-01 -3.7162239795987126e+00
13 -5.6095723806988600e+00 2.1090225222189760e+00 8.9748198363543377e-02
14 2.2090020317687751e+00 -3.6613866307767151e-01 5.7018509483836928e+00
3 8.2796441224152737e+00 4.0759969945626455e+00 -4.5893352700405661e+00
6 -8.8542346965421714e+00 7.6299909019776004e+00 -3.1280947967649118e+00
7 -2.9805983103953754e-01 1.4811147991049112e+00 7.1034433619716104e+00
15 1.4966247043008624e-01 -3.1239358334207394e+00 -1.1807007085230758e+00
8 2.0031214069478711e+00 -1.5587637607176430e+00 1.4001390813777994e+00
9 -1.0140332348048609e-01 -1.0469732694123478e-01 -4.4478198451781953e-01
16 -6.7129019584804128e+00 6.9945739259779200e+00 6.4703764445552885e+00
17 4.0329472112815230e+00 -2.8609500094296401e+00 -1.0779902261441602e+01
5 -2.2516775106081222e-01 -3.4736191903190883e-01 1.1404605390580687e+00
13 -5.6095723806988600e+00 2.1090225222189760e+00 8.9748198363543377e-02
2 -3.4810156667381889e+00 -2.9344101957342712e+00 3.9400789817696489e+00
1 -2.0362867484181368e-01 -7.7661831831624930e+00 -7.8761234682409587e+00
27 2.9223831040004962e+00 -1.9428576702858418e+00 2.1116001356118566e+00
29 4.4370860651416555e-01 5.2206942898811515e-01 1.1856242095364797e-01
18 1.0105124093497874e+01 1.1002636566890333e+01 -7.4894195218690358e+00
19 5.9949649966483409e-01 3.9453161227090916e-01 7.0491172696311766e-01
20 -1.0704620593162709e+01 -1.1397168179161241e+01 6.7845077949059185e+00
21 -2.3649659661129725e+00 -1.5838854024290856e+00 2.0081259559550184e+00
22 -7.2228945076560236e-01 -1.8813954668238861e-01 -1.0930904016107921e+00
23 3.0872554168785746e+00 1.7720249491114741e+00 -9.1503555434422634e-01
24 3.6571748459721380e+00 -7.9956268669134918e+00 5.9537747107205519e+00
25 -7.7800809120053129e+00 1.0752896813936306e+00 -6.5608657570067059e+00
26 4.1229060660331749e+00 6.9203371855198617e+00 6.0709104628615407e-01
27 2.9223831040004962e+00 -1.9428576702858418e+00 2.1116001356118566e+00
28 -3.3660917105146617e+00 1.4207882412977266e+00 -2.2301625565655043e+00
29 4.4370860651416555e-01 5.2206942898811515e-01 1.1856242095364797e-01
...

78
unittest/force-styles/tests/bond-table_linear.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 21:48:30 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:27 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -15,73 +15,73 @@ bond_coeff: ! |
3 ${input_dir}/bond_table.txt harmonic_3
4 ${input_dir}/bond_table.txt harmonic_4
5 ${input_dir}/bond_table.txt harmonic_5
equilibrium: 5 1.5 1.1 1.3 1.2 1
equilibrium: 5 1.5 1.1 1.3 1.2 1.0
extract: ! ""
natoms: 29
init_energy: 4.83475893645922
init_stress: ! |-
-7.8339576416560021e+01 -1.1712828041795603e+02 -9.5949529209341051e+01 -7.1916460767468138e+00 8.3588128261263588e+00 -4.3565947473665872e+01
init_forces: ! |2
21 -1.5332952658287367e+00 5.9630208068602841e-01 -7.4967230017294506e+00
22 4.2380253233101257e+00 1.0270453290849579e+00 6.6489894421378946e+00
23 -2.7047300574813891e+00 -1.6233474097709863e+00 8.4773355959155627e-01
19 1.2597490501066730e+01 8.0591915019108917e+00 1.5261489294231284e+01
18 -9.0963607969320233e+00 -4.3343406270236633e+00 -1.7623055551858396e+01
20 -3.5011297041347063e+00 -3.7248508748872284e+00 2.3615662576271133e+00
28 -8.8466157439297377e-01 3.8018717064257085e-01 -5.9857060538634543e-01
1 -5.9149914305081630e+00 -3.7728809612347327e+01 -2.7769433362963472e+01
2 -9.4281609567835503e+00 -7.7586487054269355e+00 1.1096676787527418e+01
3 3.2179063381255233e+01 2.7678516114771405e+01 -6.9925499818448742e+00
4 4.9515988613830935e+00 -1.3881295880646982e+00 3.5132864392367793e+00
5 -1.2535323382859842e+00 -1.9263400658582663e+00 6.4006972461290754e+00
6 -3.1162678242358243e+01 2.9093203520849475e+01 1.9628673689479470e+00
7 -1.6600535560504284e-01 8.5149204191403749e-01 4.2480888750682189e+00
8 1.3018665172824679e+01 -1.2902789438540468e+01 3.2406676637813696e+00
9 7.4343536239677965e-01 8.0072549738622134e-01 3.2899591078546022e+00
10 6.1553322542977780e+00 -2.2433216433878416e+00 1.0077919615446737e+01
11 -3.6965429183815113e-01 -9.1566640132249477e-01 -1.5024241059028234e+00
12 5.3354247763015135e+00 3.4693872991784822e+00 -2.5769463436157838e+00
13 -1.1391739280580220e+01 4.5064543996369970e+00 2.1410854331754736e-01
14 3.0021293944520258e+00 -6.1089352579743528e-01 7.7854885458097929e+00
3 3.2179063381255233e+01 2.7678516114771405e+01 -6.9925499818448742e+00
6 -3.1162678242358243e+01 2.9093203520849475e+01 1.9628673689479470e+00
7 -1.6600535560504284e-01 8.5149204191403749e-01 4.2480888750682189e+00
15 2.6101748011498904e-01 -1.0029499266982150e+01 -3.5741583917940356e+00
8 1.3018665172824679e+01 -1.2902789438540468e+01 3.2406676637813696e+00
9 7.4343536239677965e-01 8.0072549738622134e-01 3.2899591078546022e+00
16 -1.8652324245823813e+01 1.7955465494589685e+01 2.4259133427839068e+01
17 1.2692419458757071e+01 -8.8511461205986883e+00 -3.3673381434837566e+01
5 -1.2535323382859842e+00 -1.9263400658582663e+00 6.4006972461290754e+00
13 -1.1391739280580220e+01 4.5064543996369970e+00 2.1410854331754736e-01
2 -9.4281609567835503e+00 -7.7586487054269355e+00 1.1096676787527418e+01
1 -5.9149914305081630e+00 -3.7728809612347327e+01 -2.7769433362963472e+01
27 6.6999960289139739e+00 6.3808952243177526e+00 2.0100808779500099e+00
29 -5.8153344545210004e+00 -6.7610823949603231e+00 -1.4115102725636643e+00
18 -9.0963607969320233e+00 -4.3343406270236633e+00 -1.7623055551858396e+01
19 1.2597490501066730e+01 8.0591915019108917e+00 1.5261489294231284e+01
20 -3.5011297041347063e+00 -3.7248508748872284e+00 2.3615662576271133e+00
21 -1.5332952658287367e+00 5.9630208068602841e-01 -7.4967230017294506e+00
22 4.2380253233101257e+00 1.0270453290849579e+00 6.6489894421378946e+00
23 -2.7047300574813891e+00 -1.6233474097709863e+00 8.4773355959155627e-01
24 -6.6588083188724507e+00 3.5110922792818133e+00 -6.5625174267038826e+00
25 7.9844426562458057e+00 -1.2853795683285150e+00 6.7123710742187175e+00
26 -1.3256343373733552e+00 -2.2257127109532981e+00 -1.4985364751483501e-01
27 6.6999960289139739e+00 6.3808952243177526e+00 2.0100808779500099e+00
28 -8.8466157439297377e-01 3.8018717064257085e-01 -5.9857060538634543e-01
29 -5.8153344545210004e+00 -6.7610823949603231e+00 -1.4115102725636643e+00
run_energy: 2.86713114422879
run_stress: ! |-
-3.8845087273852101e+01 -8.1129831334567086e+01 -7.2148686127809341e+01 6.0616019784099509e+00 1.8209147944267695e+01 -1.9550003899165137e+01
run_forces: ! |2
21 -2.4947171840910114e+00 -1.8301499314039715e+00 3.0384167705841398e+00
22 -1.2708061166290832e+00 -3.3104329489703527e-01 -1.9230876962607060e+00
23 3.7655233007200946e+00 2.1611932263010067e+00 -1.1153290743234339e+00
19 -5.5501142419161142e-01 -3.6536974680883855e-01 -6.5214259764683635e-01
18 1.2483325913879575e+01 1.3063074718773455e+01 -6.8971702953263447e+00
20 -1.1928314489687963e+01 -1.2697704971964617e+01 7.5493128929731812e+00
28 -3.6996573174115555e+00 1.5606345314733532e+00 -2.4509265379052705e+00
1 -6.8241653268560887e+00 -2.9318562716155409e+01 -1.7288842008476188e+01
2 -4.4977044304335196e+00 -3.8337728675435256e+00 5.0461421358705785e+00
3 2.2021680087834575e+01 1.6602219779537073e+01 -3.5830697224642147e+00
4 6.5221791595538914e+00 -1.6768327218219701e+00 4.6889272682175376e+00
5 1.0214635110197645e-01 1.5611943221374050e-01 -5.0323627147857308e-01
6 -1.8635662486160719e+01 1.6654550461257415e+01 -4.0511489699437782e+00
7 -6.6385724496941001e-01 3.0468914215288052e+00 1.4336157841117574e+01
8 2.7199518446720981e+00 -2.3615257673650500e+00 1.2945878341861583e+00
9 -4.0546571195019643e-02 -4.2574614866442075e-02 -1.7930016735312582e-01
10 7.8293718314629892e+00 -8.8088917119364698e+00 2.0632944300248117e+00
11 1.4289449452623866e+00 3.5030228307399689e+00 5.7585599973745820e+00
12 7.1036941682109289e-01 -1.9280521841876928e+00 -4.9989138600625491e+00
13 -8.1055792591237292e+00 3.0496276199868118e+00 1.2620656378368919e-01
14 3.4610701659581431e+00 -5.7128292881945608e-01 8.9192549102562637e+00
3 2.2021680087834575e+01 1.6602219779537073e+01 -3.5830697224642147e+00
6 -1.8635662486160719e+01 1.6654550461257415e+01 -4.0511489699437782e+00
7 -6.6385724496941001e-01 3.0468914215288052e+00 1.4336157841117574e+01
15 1.9839135771651495e-01 -4.0967296313793362e+00 -1.5505984773688137e+00
8 2.7199518446720981e+00 -2.3615257673650500e+00 1.2945878341861583e+00
9 -4.0546571195019643e-02 -4.2574614866442075e-02 -1.7930016735312582e-01
16 -1.1166321863120549e+01 1.3119964300694384e+01 3.1795412792232600e+00
17 4.9397320214753657e+00 -3.4941707018828492e+00 -1.3257562782907213e+01
5 1.0214635110197645e-01 1.5611943221374050e-01 -5.0323627147857308e-01
13 -8.1055792591237292e+00 3.0496276199868118e+00 1.2620656378368919e-01
2 -4.4977044304335196e+00 -3.8337728675435256e+00 5.0461421358705785e+00
1 -6.8241653268560887e+00 -2.9318562716155409e+01 -1.7288842008476188e+01
27 2.5775039024616855e+00 -2.8811820695599946e+00 2.1511068222696137e+00
29 1.1221534149498700e+00 1.3205475380866414e+00 2.9981971563565679e-01
18 1.2483325913879575e+01 1.3063074718773455e+01 -6.8971702953263447e+00
19 -5.5501142419161142e-01 -3.6536974680883855e-01 -6.5214259764683635e-01
20 -1.1928314489687963e+01 -1.2697704971964617e+01 7.5493128929731812e+00
21 -2.4947171840910114e+00 -1.8301499314039715e+00 3.0384167705841398e+00
22 -1.2708061166290832e+00 -3.3104329489703527e-01 -1.9230876962607060e+00
23 3.7655233007200946e+00 2.1611932263010067e+00 -1.1153290743234339e+00
24 4.8856830027728551e+00 -9.4469527796075567e+00 7.4808498283268863e+00
25 -9.7142716248066865e+00 1.3432566023937713e+00 -8.1922635057575697e+00
26 4.8285886220338314e+00 8.1036961772137861e+00 7.1141367743068373e-01
27 2.5775039024616855e+00 -2.8811820695599946e+00 2.1511068222696137e+00
28 -3.6996573174115555e+00 1.5606345314733532e+00 -2.4509265379052705e+00
29 1.1221534149498700e+00 1.3205475380866414e+00 2.9981971563565679e-01
...

78
unittest/force-styles/tests/bond-table_spline.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 21:48:26 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -15,73 +15,73 @@ bond_coeff: ! |
3 ${input_dir}/bond_table.txt harmonic_3
4 ${input_dir}/bond_table.txt harmonic_4
5 ${input_dir}/bond_table.txt harmonic_5
equilibrium: 5 1.5 1.1 1.3 1.2 1
equilibrium: 5 1.5 1.1 1.3 1.2 1.0
extract: ! ""
natoms: 29
init_energy: 4.78937402460163
init_stress: ! |-
-7.8339576416559382e+01 -1.1712828041795541e+02 -9.5949529209340994e+01 -7.1916460767470944e+00 8.3588128261270160e+00 -4.3565947473665510e+01
init_forces: ! |2
21 -1.5332952658287375e+00 5.9630208068602752e-01 -7.4967230017294497e+00
22 4.2380253233101248e+00 1.0270453290849577e+00 6.6489894421378937e+00
23 -2.7047300574813873e+00 -1.6233474097709852e+00 8.4773355959155572e-01
19 1.2597490501066726e+01 8.0591915019108900e+00 1.5261489294231280e+01
18 -9.0963607969320197e+00 -4.3343406270236615e+00 -1.7623055551858393e+01
20 -3.5011297041347063e+00 -3.7248508748872284e+00 2.3615662576271133e+00
28 -8.8466157439297488e-01 3.8018717064257129e-01 -5.9857060538634621e-01
1 -5.9149914305081630e+00 -3.7728809612347327e+01 -2.7769433362963472e+01
2 -9.4281609567835503e+00 -7.7586487054269355e+00 1.1096676787527418e+01
3 3.2179063381255361e+01 2.7678516114771050e+01 -6.9925499818437800e+00
4 4.9515988613828066e+00 -1.3881295880646176e+00 3.5132864392365755e+00
5 -1.2535323382858086e+00 -1.9263400658579966e+00 6.4006972461281793e+00
6 -3.1162678242358254e+01 2.9093203520849482e+01 1.9628673689479506e+00
7 -1.6600535560504287e-01 8.5149204191403771e-01 4.2480888750682197e+00
8 1.3018665172824683e+01 -1.2902789438540470e+01 3.2406676637813692e+00
9 7.4343536239677976e-01 8.0072549738622134e-01 3.2899591078546027e+00
10 6.1553322542977611e+00 -2.2433216433878851e+00 1.0077919615446671e+01
11 -3.6965429183813431e-01 -9.1566640132245314e-01 -1.5024241059027550e+00
12 5.3354247763015517e+00 3.4693872991779022e+00 -2.5769463436152211e+00
13 -1.1391739280579937e+01 4.5064543996368851e+00 2.1410854331754203e-01
14 3.0021293944517238e+00 -6.1089352579737377e-01 7.7854885458090095e+00
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...

78
unittest/force-styles/tests/bond-zero.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sat May 30 17:49:16 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:28 202
epsilon: 1e-14
prerequisites: ! |
atom full
@ -15,7 +15,7 @@ bond_coeff: ! |
3 1.3
4 1.2
5 1.0
equilibrium: 5 1.5 1.1 1.3 1.2 1
equilibrium: 5 1.5 1.1 1.3 1.2 1.0
extract: ! |
r0 1
natoms: 29
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74
unittest/force-styles/tests/kspace-ewald.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 16:24:37 202
date_generated: Sun Jul 12 19:14:28 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
@ -24,67 +24,67 @@ init_coul: 0
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...

74
unittest/force-styles/tests/kspace-ewald_disp.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 22:54:40 202
date_generated: Sun Jul 12 19:14:28 202
epsilon: 5e-12
prerequisites: ! |
atom full
@ -27,67 +27,67 @@ init_coul: 0
init_stress: ! |2-
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init_forces: ! |2
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...

70
unittest/force-styles/tests/kspace-msm.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 16:24:16 202
date_generated: Sun Jul 12 19:14:29 202
epsilon: 5e-11
prerequisites: ! |
atom full
@ -23,67 +23,67 @@ init_coul: 0
init_stress: ! |2-
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init_forces: ! |2
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70
unittest/force-styles/tests/kspace-msm_cg.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 16:31:50 202
date_generated: Sun Jul 12 19:14:29 202
epsilon: 5e-11
prerequisites: ! |
atom full
@ -27,67 +27,67 @@ init_coul: 0
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74
unittest/force-styles/tests/kspace-pppm.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 16:24:22 202
date_generated: Sun Jul 12 19:14:29 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
@ -22,67 +22,67 @@ init_coul: 0
init_stress: ! |2-
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...

74
unittest/force-styles/tests/kspace-pppm_cg.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 16:32:01 202
date_generated: Sun Jul 12 19:14:30 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
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118
unittest/force-styles/tests/kspace-pppm_disp.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 5 00:09:10 202
date_generated: Sun Jul 12 19:14:30 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -32,67 +32,67 @@ init_coul: 0
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...

118
unittest/force-styles/tests/kspace-pppm_disp_tip4p.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sun Jul 5 00:09:10 202
date_generated: Sun Jul 12 19:14:30 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
@ -38,67 +38,67 @@ init_coul: 0
init_stress: ! |2-
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...

70
unittest/force-styles/tests/kspace-pppm_tip4p.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 16:24:28 202
date_generated: Sun Jul 12 19:14:30 202
epsilon: 2e-13
prerequisites: ! |
atom full
@ -24,67 +24,67 @@ init_coul: 0
init_stress: ! |2-
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12 4.9120166434758927e-01 -4.7880127390382993e-01 1.0426194608298796e-01
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15 -1.4835095818811750e-01 1.0002635324433976e-01 -3.4651819219856168e-02
16 -4.9694734554213971e-01 5.3366133353882772e-01 5.1699845182335014e-01
17 3.0356874594834365e-01 -4.4479707602841817e-01 -7.6330195947789004e-01
18 7.9580551193667981e-01 1.6330892845776124e+00 -1.4280843933893035e+00
19 -2.7758996834428540e-01 -8.0979184496537215e-01 8.0581380576548423e-01
20 -4.2643861717347870e-01 -7.5953834998145642e-01 7.4633957491615588e-01
21 2.7395343006383405e-01 1.8475152808644335e-01 -4.1038545618012684e-01
22 -1.5079203752403914e-01 4.2476685034005000e-02 2.3252787926638796e-01
23 -1.6542016451010194e-01 -1.4166824269928646e-01 1.8686936039598995e-01
2 1.9686628676608359e-01 -2.7647992818485440e-01 -1.1682378805001441e-01
3 -3.1740476737278839e-02 -8.3322063559251886e-03 2.0091489406047627e-02
4 1.6104327372087407e-01 1.8740359343432603e-02 -7.2842923742213808e-02
6 4.4582081641640081e-01 4.2765975618869406e-01 -6.9065804140923281e-01
7 -2.6491830003856898e-01 -4.1932903961888013e-01 3.8920400508111164e-01
19 -2.7758996834428540e-01 -8.0979184496537215e-01 8.0581380576548423e-01
15 -1.4835095818811750e-01 1.0002635324433976e-01 -3.4651819219856168e-02
18 7.9580551193667981e-01 1.6330892845776124e+00 -1.4280843933893035e+00
20 -4.2643861717347870e-01 -7.5953834998145642e-01 7.4633957491615588e-01
9 6.3138767419148076e-02 3.3960523387770963e-01 -9.4174074595916365e-03
24 1.7089946501654973e-01 9.9278766934932650e-01 -2.2010464152487264e-03
25 8.7121200182391528e-02 -3.4920803755081598e-01 8.2914509369063472e-02
26 -2.5363382914047833e-01 -6.0471629213094835e-01 -6.1123446978768432e-02
27 -5.8762776661022798e-01 8.8370142352479475e-01 -5.6114171007003544e-01
28 4.3825401851051293e-01 -4.9857983011401458e-01 3.4381309450929098e-01
29 2.2363392285922160e-01 -4.2417186007794400e-01 2.3903729312586630e-01
16 -4.9694734554213971e-01 5.3366133353882772e-01 5.1699845182335014e-01
17 3.0356874594834365e-01 -4.4479707602841817e-01 -7.6330195947789004e-01
1 -4.9219502771896501e-01 6.7825997224847945e-02 2.2598593166601669e-01
5 1.4169065562126218e-01 6.8087179469616468e-02 -4.6611712468708329e-02
25 8.7121200182391528e-02 -3.4920803755081598e-01 8.2914509369063472e-02
24 1.7089946501654973e-01 9.9278766934932650e-01 -2.2010464152487264e-03
26 -2.5363382914047833e-01 -6.0471629213094835e-01 -6.1123446978768432e-02
...

54
unittest/force-styles/tests/manybody-pair-airebo.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 16:13:46 202
epsilon: 5e-6
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:22 202
epsilon: 5e-06
prerequisites: ! |
pair airebo
pre_commands: ! |
@ -31,18 +31,6 @@ init_forces: ! |2
10 2.7135056702712605e-02 3.5419388439985759e-02 3.6881290892835900e-02
11 5.2786515239602615e-02 4.5232747763254749e-01 2.0143778501318141e-01
12 -1.3587311593963690e-02 5.2747472177613443e-03 7.8730106343171277e-02
25 -1.4236876677876844e-02 -8.7145855177811534e-03 1.4530082980973478e-02
26 -6.9353447717636378e-03 -5.4658022818302411e-03 1.0919180432182594e-02
27 2.8680768312074813e-02 -4.2389957664550303e-02 -4.4718283685937998e-02
28 1.5505654369865249e-03 2.0311951864006410e-03 -1.3111838688803234e-02
29 2.3095293880332123e-02 1.4302833135070145e-02 -5.3918365556458230e-02
30 -1.8081699216798707e-02 -1.9212566259036515e-03 3.1153446323732618e-02
31 1.4356001380203071e-02 -2.6069899525343415e-04 -4.3953834348586657e-02
32 1.7903711503520440e-02 1.7912670869351718e-02 -3.0587054548599956e-02
33 1.3917567086515524e-03 2.6393313057161052e-02 -5.2132293141950378e-02
34 -3.1771367322591573e-02 1.4793725813198566e-02 4.0350312463455995e-02
35 -4.3104368125507213e-02 -3.3015130699775644e-02 6.5548374282321131e-02
36 -9.8548912590153710e-03 2.3913427800464713e-02 2.6810099505576258e-02
13 -1.2507751483945622e-02 -1.6077922930149865e-02 -4.0766638666415417e-02
14 -1.8541175418693236e-02 2.8024212503724114e-02 -5.4408810588732683e-02
15 1.4778056088016463e-02 -3.4284884444071559e-02 -2.6926360961490533e-02
@ -55,6 +43,18 @@ init_forces: ! |2
22 -1.9759228194633697e-03 2.1833972167343554e-03 -1.9189541028449969e-02
23 -6.0033660801034859e-03 4.6415206482854797e-03 -1.2173650358869588e-02
24 1.8289297203356290e-02 3.2292794912946468e-02 -3.1779548830552028e-02
25 -1.4236876677876844e-02 -8.7145855177811534e-03 1.4530082980973478e-02
26 -6.9353447717636378e-03 -5.4658022818302411e-03 1.0919180432182594e-02
27 2.8680768312074813e-02 -4.2389957664550303e-02 -4.4718283685937998e-02
28 1.5505654369865249e-03 2.0311951864006410e-03 -1.3111838688803234e-02
29 2.3095293880332123e-02 1.4302833135070145e-02 -5.3918365556458230e-02
30 -1.8081699216798707e-02 -1.9212566259036515e-03 3.1153446323732618e-02
31 1.4356001380203071e-02 -2.6069899525343415e-04 -4.3953834348586657e-02
32 1.7903711503520440e-02 1.7912670869351718e-02 -3.0587054548599956e-02
33 1.3917567086515524e-03 2.6393313057161052e-02 -5.2132293141950378e-02
34 -3.1771367322591573e-02 1.4793725813198566e-02 4.0350312463455995e-02
35 -4.3104368125507213e-02 -3.3015130699775644e-02 6.5548374282321131e-02
36 -9.8548912590153710e-03 2.3913427800464713e-02 2.6810099505576258e-02
37 -5.3749623436340540e-03 2.9367809115355761e-03 1.1488795653112617e-04
38 3.0850541467722834e-03 -4.0744480202252169e-03 -1.6187312210134541e-02
39 -2.0711633525865154e-02 9.9351890468012821e-03 6.1417342933701461e-03
@ -84,18 +84,6 @@ run_forces: ! |2
10 -1.9672634807891523e-01 1.8083728118630801e-01 4.5651093638569429e-01
11 8.4872388548445898e-01 1.9358940575890571e+00 1.7628952060030210e+00
12 1.5987186106095264e-01 -9.8208391350393887e-02 1.2853301921141560e-02
25 -6.4229350400654264e-02 6.5121223305082257e-02 1.0056877607918861e-01
26 -1.7220602843542449e-01 -1.1015144383642610e-01 3.6631722097947343e-02
27 2.1703726611672525e-02 -3.5813737565299292e-02 -3.8490244907288140e-02
28 -7.9119032244579168e-02 1.3730457326547163e-01 -1.8741773388952015e-01
29 1.0488978251101254e-01 -1.1909435018113117e-01 3.7305458437005917e-02
30 1.5288232489842238e-01 -1.7372783419202745e-01 5.5596050035545151e-02
31 2.7049702020580869e-02 8.7269359923485251e-02 -8.0188955708864224e-02
32 -1.5669855197695848e-01 2.6784824182432453e-02 -1.4149188090162742e-02
33 1.4491176754189819e-01 5.7431352138432642e-03 -3.3994471687721864e-02
34 1.4553829964664816e-01 1.6556081633947264e-01 1.3970048432616899e-01
35 -1.0616681119412462e-01 4.6690438466217482e-02 7.4629391229118824e-02
36 -7.4068565095854799e-02 -8.2089870709701862e-02 -1.3462256268225453e-01
13 8.2379101312774386e-02 -3.7742159339381581e-01 7.7965598133185904e-02
14 -1.5216836068437717e-01 2.2238518425134669e-02 -6.8256075141941222e-02
15 1.3519830621083784e-01 1.8694222750179545e-01 -4.5760020752184015e-02
@ -108,6 +96,18 @@ run_forces: ! |2
22 -1.5856475763177083e-03 1.5748026932167003e-01 7.4938732730195579e-02
23 3.9340145378663122e-02 -1.4061855355790968e-02 -9.4604853769769570e-02
24 -4.0312184075427006e-02 1.5211975019366620e-02 2.0132865843451725e-02
25 -6.4229350400654264e-02 6.5121223305082257e-02 1.0056877607918861e-01
26 -1.7220602843542449e-01 -1.1015144383642610e-01 3.6631722097947343e-02
27 2.1703726611672525e-02 -3.5813737565299292e-02 -3.8490244907288140e-02
28 -7.9119032244579168e-02 1.3730457326547163e-01 -1.8741773388952015e-01
29 1.0488978251101254e-01 -1.1909435018113117e-01 3.7305458437005917e-02
30 1.5288232489842238e-01 -1.7372783419202745e-01 5.5596050035545151e-02
31 2.7049702020580869e-02 8.7269359923485251e-02 -8.0188955708864224e-02
32 -1.5669855197695848e-01 2.6784824182432453e-02 -1.4149188090162742e-02
33 1.4491176754189819e-01 5.7431352138432642e-03 -3.3994471687721864e-02
34 1.4553829964664816e-01 1.6556081633947264e-01 1.3970048432616899e-01
35 -1.0616681119412462e-01 4.6690438466217482e-02 7.4629391229118824e-02
36 -7.4068565095854799e-02 -8.2089870709701862e-02 -1.3462256268225453e-01
37 -5.7540799130195752e-01 5.0058614364608629e-02 1.7327763650198574e-01
38 1.3880800864979662e-01 -1.1430713799896731e-02 -9.5273453741880343e-02
39 1.3583699403986030e-01 7.1359222213997292e-02 3.6415542956628806e-02

24
unittest/force-styles/tests/manybody-pair-airebo_00.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 16:28:51 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:22 202
epsilon: 1e-07
prerequisites: ! |
pair airebo
@ -31,9 +31,6 @@ init_forces: ! |2
10 -1.2918644768262050e-01 -2.1668533156799785e-02 -1.3804629901508914e-01
11 3.2262037268716748e-01 1.1759176707599115e+00 5.8980717273254846e-01
12 1.4376037289299093e-02 6.2603438310488174e-02 8.4228698980900824e-02
27 4.7005361439318077e-02 -5.2408426176605377e-02 -5.5149578856349829e-02
21 -5.0710356947559279e-02 -1.4285676294952748e-01 -3.0103912730198391e-02
24 7.8265517181488331e-03 4.3251923864515054e-02 -5.8933854751528125e-02
13 -3.5716712652627103e-02 1.3735681410832867e-02 1.4393711826134470e-02
14 -2.7941716820501609e-02 3.1552257494521507e-02 -4.2877340897456456e-02
15 1.5196317529582337e-02 -2.4839376668334828e-02 -5.3559475071731644e-02
@ -42,11 +39,13 @@ init_forces: ! |2
18 -1.1905338802559173e-04 6.3435717951509374e-03 3.8589803704210474e-02
19 -3.6317481447328021e-02 1.5667256621317516e-01 5.7218527576755107e-02
20 4.5103361944769826e-02 -5.6143964618761297e-02 1.1055811359300005e-01
21 -5.0710356947559279e-02 -1.4285676294952748e-01 -3.0103912730198391e-02
22 2.1264619496304038e-02 -5.8783062697015775e-02 5.6556265461199795e-03
23 4.1238140118919062e-02 -9.3062149465309579e-03 -5.7265617948053335e-02
44 -2.7501983884904435e-03 -7.1276666877394812e-03 -5.4002244001689348e-03
24 7.8265517181488331e-03 4.3251923864515054e-02 -5.8933854751528125e-02
25 -9.4094738859907934e-02 7.9609978294326034e-04 -7.8044314532108583e-02
26 4.4149651971254422e-02 1.1780662578757373e-02 5.7158432441624774e-02
27 4.7005361439318077e-02 -5.2408426176605377e-02 -5.5149578856349829e-02
28 3.4569663809708134e-02 -2.0908322434320625e-01 -2.7708578780154147e-02
29 5.2910800566559682e-04 6.4293440655586787e-02 -9.5734647942841478e-02
30 -2.5656282692781196e-02 8.9866518259576811e-02 7.6113053684404353e-02
@ -56,13 +55,14 @@ init_forces: ! |2
34 -1.5684631199890900e-02 1.5044628958073569e-03 1.4853366946912826e-02
35 3.1768878922333800e-02 -3.8885849858596389e-02 5.5946517738598732e-02
36 -1.8964161137310365e-02 2.3983785394224535e-02 3.0086185086425243e-02
39 -1.9729521703836572e-02 -6.3932341883306376e-02 -3.2518573786006422e-02
37 -1.3157059382780328e-01 1.5168014676918418e-01 4.1142179440578630e-04
38 -1.5988753846897796e-03 -2.5960455382179282e-02 2.0267750800645690e-02
39 -1.9729521703836572e-02 -6.3932341883306376e-02 -3.2518573786006422e-02
40 1.6488495970003630e-01 -2.1535919097797926e-01 -3.0400741445342494e-02
41 -2.3107048489258319e-02 9.3912679031607021e-02 7.4598236747208668e-03
42 5.2864856296723328e-02 4.7976966093041584e-02 -5.4878418640677884e-02
43 -3.4984194842396499e-01 2.7616124926611707e-01 3.3585356232387786e-02
44 -2.7501983884904435e-03 -7.1276666877394812e-03 -5.4002244001689348e-03
45 1.8178724152826475e-01 -1.8028798863029671e-01 -3.3398498292016243e-02
46 7.6023397517703095e-02 -2.2544487533539470e-01 4.2072193193403246e-02
47 -7.6877574240748030e-04 5.5783708545097566e-02 -2.0995954025529923e-02
@ -84,9 +84,6 @@ run_forces: ! |2
10 1.6412187218573659e-01 4.5430627507431653e-01 -7.0297693657988702e-01
11 -4.9902630586834862e-02 6.7017696686888217e-01 8.2705477529688232e-01
12 5.2147711171131816e-02 -1.6146646227932876e-01 1.8929213157343128e-01
27 4.0569120071207609e-02 -4.4990684200391068e-02 -4.9804224785798434e-02
21 1.6856210984353245e-01 -7.9511292426074076e-02 1.0001675896785096e-02
24 -9.2732980601280657e-02 -1.0950138658861922e-02 -4.0836736654732086e-02
13 6.4751997045543686e-02 -3.5563305441624971e-01 1.2820269624458880e-01
14 -1.5333471357819128e-01 1.5914151143699928e-02 -6.5037280503974712e-02
15 1.2286738982966094e-01 1.9265004204325895e-01 -4.9637041122573833e-02
@ -95,11 +92,13 @@ run_forces: ! |2
18 9.6466429473633097e-02 -9.9301800509148969e-02 1.5137717899747341e-01
19 -7.7003389183944088e-02 -2.3023763423969890e-02 4.8266701905256490e-02
20 -1.7916905871455191e-01 1.9867797610853855e-01 4.8402207345646708e-02
21 1.6856210984353245e-01 -7.9511292426074076e-02 1.0001675896785096e-02
22 3.4304140788237750e-02 1.3519423218540497e-01 6.6300981648753990e-02
23 6.2839752037413682e-02 -2.6370577409609117e-02 -1.1545103162740503e-01
44 7.4865147797376075e-04 -1.9134731646395786e-03 -2.0910975730097647e-03
24 -9.2732980601280657e-02 -1.0950138658861922e-02 -4.0836736654732086e-02
25 -1.2036034340714141e-01 5.2468101598679873e-02 4.3362109026140239e-02
26 -1.3709346740420025e-01 -9.5632079961340877e-02 5.9007750969542250e-02
27 4.0569120071207609e-02 -4.4990684200391068e-02 -4.9804224785798434e-02
28 -6.4018377994091560e-02 6.0553928500104437e-02 -1.8776358251620712e-01
29 9.6890302093696382e-02 -1.2338057085228121e-01 6.7295979231108971e-03
30 1.5163669686192729e-01 -1.4218642480904720e-01 7.9473882014891972e-02
@ -109,13 +108,14 @@ run_forces: ! |2
34 2.2444726480772675e-01 1.4487810359056891e-01 7.1462055528190113e-02
35 -8.5673030495807490e-02 6.1015455839103921e-02 1.2177185351699812e-01
36 -8.9050814377041709e-02 -9.1447680120703895e-02 -1.4873052627530475e-01
39 1.5210289064479374e-01 6.3318639778475738e-02 2.3309631651053708e-02
37 -6.2333640474717122e-01 5.1087346671760403e-02 1.7873483824820902e-01
38 1.1822724805114426e-01 1.3806051076594161e-03 -7.8201063267624660e-02
39 1.5210289064479374e-01 6.3318639778475738e-02 2.3309631651053708e-02
40 2.9670421707793115e-01 -1.4891122500091292e-01 -2.2577727039126999e-01
41 -1.1163722101360789e-01 -1.6291547452462640e-02 1.1570402265470292e-01
42 -2.8439534417055767e-02 4.1199861152822509e-02 -2.5621427173460498e-02
43 -3.1571378405888584e-01 3.7002322228513365e-02 -1.2890733821154285e-01
44 7.4865147797376075e-04 -1.9134731646395786e-03 -2.0910975730097647e-03
45 2.7239277705401937e-01 7.6632675253599444e-03 -9.6378796865211891e-03
46 -7.4845763922132422e-02 2.0438477364830343e-02 1.4619059575391516e-01
47 1.9442828039042842e-01 7.3643646110724048e-02 -1.5176869728387757e-01

52
unittest/force-styles/tests/manybody-pair-airebo_m.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 16:26:25 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:22 202
epsilon: 1e-07
prerequisites: ! |
pair airebo/morse
@ -31,18 +31,6 @@ init_forces: ! |2
10 1.6474826872584381e-02 5.1697228896774222e-02 -4.6429635472860976e-02
11 2.7359825402660776e-01 1.1591131630022211e+00 5.7604317521182036e-01
12 -1.6966183404425326e-02 2.0005776678633208e-02 7.4285303443834383e-02
25 -1.0348914179117446e-02 -1.5363032067927010e-02 3.8497206556342453e-03
26 3.6217728899200518e-03 -5.9579941688302062e-03 1.8307533288494764e-02
27 3.9412960252465476e-02 -5.4780576877686678e-02 -5.3261154604627423e-02
28 2.0208534504483162e-03 2.1660794039467311e-03 -1.0074165724085796e-02
29 3.1523279098070039e-02 1.3231992100660369e-02 -4.1037220112554042e-02
30 -1.7935081092400468e-02 -2.2567940364334811e-03 3.0924622213973543e-02
31 2.4301072874938292e-02 -2.0260797985721227e-02 -2.9066138023701869e-02
32 2.1291997787850396e-02 2.0049030065209292e-02 -2.8173565609265250e-02
33 3.8103121956027056e-03 2.0953495479834640e-02 -5.0688470245415417e-02
34 -3.5368448227485742e-02 4.0323812525656016e-04 1.2036955050128079e-02
35 2.1975636221484500e-03 -3.4548771183920565e-02 6.1836819899349076e-02
36 -1.0160663159000431e-02 2.3509241970262711e-02 2.8066559971084468e-02
13 -2.0459845454245021e-02 -4.1468146718981668e-03 -1.9151815940882014e-02
14 -2.3418059180109290e-02 3.0544955460059132e-02 -4.9090761147108801e-02
15 1.1656783637493524e-02 -2.8358346908418989e-02 -4.0123034264605187e-02
@ -55,6 +43,18 @@ init_forces: ! |2
22 -6.2315350167798204e-03 1.1745903233472599e-02 2.8902034055890333e-03
23 -9.7471817248659821e-03 8.6921151015094036e-03 -1.1241037752092215e-02
24 1.8650178962035604e-02 3.2818240007903177e-02 -3.1102047239755275e-02
25 -1.0348914179117446e-02 -1.5363032067927010e-02 3.8497206556342453e-03
26 3.6217728899200518e-03 -5.9579941688302062e-03 1.8307533288494764e-02
27 3.9412960252465476e-02 -5.4780576877686678e-02 -5.3261154604627423e-02
28 2.0208534504483162e-03 2.1660794039467311e-03 -1.0074165724085796e-02
29 3.1523279098070039e-02 1.3231992100660369e-02 -4.1037220112554042e-02
30 -1.7935081092400468e-02 -2.2567940364334811e-03 3.0924622213973543e-02
31 2.4301072874938292e-02 -2.0260797985721227e-02 -2.9066138023701869e-02
32 2.1291997787850396e-02 2.0049030065209292e-02 -2.8173565609265250e-02
33 3.8103121956027056e-03 2.0953495479834640e-02 -5.0688470245415417e-02
34 -3.5368448227485742e-02 4.0323812525656016e-04 1.2036955050128079e-02
35 2.1975636221484500e-03 -3.4548771183920565e-02 6.1836819899349076e-02
36 -1.0160663159000431e-02 2.3509241970262711e-02 2.8066559971084468e-02
37 -8.7435994030670393e-03 3.1191405936012743e-04 1.7887396320730308e-03
38 2.5273964519169851e-03 -1.1504733773486877e-02 -1.3157241144539459e-02
39 -4.0646716094586713e-02 6.4275738930320136e-03 -5.4473387074653688e-03
@ -84,18 +84,6 @@ run_forces: ! |2
10 5.3646218762077855e-02 4.9904730056839725e-01 -2.3006541661968963e-01
11 -4.4688380209968831e-01 -1.0148824359301210e+00 -3.2575486748268678e-01
12 5.9125769005741756e-02 -1.6455074843131096e-01 1.4182565053188184e-01
25 -5.8830023005069586e-02 5.5493152701298960e-02 8.9356007987085137e-02
26 -1.6126938215990105e-01 -1.0589550989698598e-01 4.4457820280718992e-02
27 3.2050225113605772e-02 -4.6858682187267103e-02 -4.6030115729389323e-02
28 -7.5947731462843282e-02 1.3782694351300281e-01 -1.7799302352415669e-01
29 1.0756252212717538e-01 -1.2493903809259364e-01 3.7463632651968878e-02
30 1.5346237725582387e-01 -1.7193789085169181e-01 5.7093382017703226e-02
31 3.7100886471736753e-02 6.6328162647684819e-02 -6.8241776528602388e-02
32 -1.5386863547969926e-01 3.1563293915620398e-02 -1.1714437764915764e-02
33 1.4713421544405372e-01 2.1760039530633707e-04 -3.2616373504918299e-02
34 1.9064328958682114e-01 1.4591501668099530e-01 9.8409456596864342e-02
35 -9.9846542261889978e-02 5.2704676893072323e-02 9.6991422347650041e-02
36 -7.6502955446541621e-02 -8.5095668829058016e-02 -1.3897135591211321e-01
13 7.4818684100851671e-02 -3.6120445920708949e-01 9.3359386334273653e-02
14 -1.5618766168829912e-01 2.0408313847255815e-02 -6.3657252717194857e-02
15 1.3274432075484421e-01 1.8890222305075144e-01 -5.3774497785697782e-02
@ -108,6 +96,18 @@ run_forces: ! |2
22 -9.4230270862067055e-03 1.7342238753231365e-01 9.0815029821744414e-02
23 3.4558368487069897e-02 -1.2078171184596179e-02 -9.1321557338724546e-02
24 -4.7349089756643828e-02 7.0930724599967106e-03 9.2840611032212628e-03
25 -5.8830023005069586e-02 5.5493152701298960e-02 8.9356007987085137e-02
26 -1.6126938215990105e-01 -1.0589550989698598e-01 4.4457820280718992e-02
27 3.2050225113605772e-02 -4.6858682187267103e-02 -4.6030115729389323e-02
28 -7.5947731462843282e-02 1.3782694351300281e-01 -1.7799302352415669e-01
29 1.0756252212717538e-01 -1.2493903809259364e-01 3.7463632651968878e-02
30 1.5346237725582387e-01 -1.7193789085169181e-01 5.7093382017703226e-02
31 3.7100886471736753e-02 6.6328162647684819e-02 -6.8241776528602388e-02
32 -1.5386863547969926e-01 3.1563293915620398e-02 -1.1714437764915764e-02
33 1.4713421544405372e-01 2.1760039530633707e-04 -3.2616373504918299e-02
34 1.9064328958682114e-01 1.4591501668099530e-01 9.8409456596864342e-02
35 -9.9846542261889978e-02 5.2704676893072323e-02 9.6991422347650041e-02
36 -7.6502955446541621e-02 -8.5095668829058016e-02 -1.3897135591211321e-01
37 -5.9216580817461095e-01 1.2321315564060400e-02 1.7075406198563545e-01
38 1.3228377510993414e-01 -1.4179759288390884e-02 -9.3273292141222208e-02
39 1.4106998279682412e-01 7.9136335255856782e-02 3.3231256275553296e-02

24
unittest/force-styles/tests/manybody-pair-airebo_m00.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 16:29:04 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:23 202
epsilon: 1e-07
prerequisites: ! |
pair airebo/morse
@ -31,9 +31,6 @@ init_forces: ! |2
10 -1.2918644768262050e-01 -2.1668533156799785e-02 -1.3804629901508914e-01
11 3.2262037268716748e-01 1.1759176707599115e+00 5.8980717273254846e-01
12 1.4376037289299093e-02 6.2603438310488174e-02 8.4228698980900824e-02
27 4.7005361439318077e-02 -5.2408426176605377e-02 -5.5149578856349829e-02
21 -5.0710356947559279e-02 -1.4285676294952748e-01 -3.0103912730198391e-02
24 7.8265517181488331e-03 4.3251923864515054e-02 -5.8933854751528125e-02
13 -3.5716712652627103e-02 1.3735681410832867e-02 1.4393711826134470e-02
14 -2.7941716820501609e-02 3.1552257494521507e-02 -4.2877340897456456e-02
15 1.5196317529582337e-02 -2.4839376668334828e-02 -5.3559475071731644e-02
@ -42,11 +39,13 @@ init_forces: ! |2
18 -1.1905338802559173e-04 6.3435717951509374e-03 3.8589803704210474e-02
19 -3.6317481447328021e-02 1.5667256621317516e-01 5.7218527576755107e-02
20 4.5103361944769826e-02 -5.6143964618761297e-02 1.1055811359300005e-01
21 -5.0710356947559279e-02 -1.4285676294952748e-01 -3.0103912730198391e-02
22 2.1264619496304038e-02 -5.8783062697015775e-02 5.6556265461199795e-03
23 4.1238140118919062e-02 -9.3062149465309579e-03 -5.7265617948053335e-02
44 -2.7501983884904435e-03 -7.1276666877394812e-03 -5.4002244001689348e-03
24 7.8265517181488331e-03 4.3251923864515054e-02 -5.8933854751528125e-02
25 -9.4094738859907934e-02 7.9609978294326034e-04 -7.8044314532108583e-02
26 4.4149651971254422e-02 1.1780662578757373e-02 5.7158432441624774e-02
27 4.7005361439318077e-02 -5.2408426176605377e-02 -5.5149578856349829e-02
28 3.4569663809708134e-02 -2.0908322434320625e-01 -2.7708578780154147e-02
29 5.2910800566559682e-04 6.4293440655586787e-02 -9.5734647942841478e-02
30 -2.5656282692781196e-02 8.9866518259576811e-02 7.6113053684404353e-02
@ -56,13 +55,14 @@ init_forces: ! |2
34 -1.5684631199890900e-02 1.5044628958073569e-03 1.4853366946912826e-02
35 3.1768878922333800e-02 -3.8885849858596389e-02 5.5946517738598732e-02
36 -1.8964161137310365e-02 2.3983785394224535e-02 3.0086185086425243e-02
39 -1.9729521703836572e-02 -6.3932341883306376e-02 -3.2518573786006422e-02
37 -1.3157059382780328e-01 1.5168014676918418e-01 4.1142179440578630e-04
38 -1.5988753846897796e-03 -2.5960455382179282e-02 2.0267750800645690e-02
39 -1.9729521703836572e-02 -6.3932341883306376e-02 -3.2518573786006422e-02
40 1.6488495970003630e-01 -2.1535919097797926e-01 -3.0400741445342494e-02
41 -2.3107048489258319e-02 9.3912679031607021e-02 7.4598236747208668e-03
42 5.2864856296723328e-02 4.7976966093041584e-02 -5.4878418640677884e-02
43 -3.4984194842396499e-01 2.7616124926611707e-01 3.3585356232387786e-02
44 -2.7501983884904435e-03 -7.1276666877394812e-03 -5.4002244001689348e-03
45 1.8178724152826475e-01 -1.8028798863029671e-01 -3.3398498292016243e-02
46 7.6023397517703095e-02 -2.2544487533539470e-01 4.2072193193403246e-02
47 -7.6877574240748030e-04 5.5783708545097566e-02 -2.0995954025529923e-02
@ -84,9 +84,6 @@ run_forces: ! |2
10 1.6412187218573659e-01 4.5430627507431653e-01 -7.0297693657988702e-01
11 -4.9902630586834862e-02 6.7017696686888217e-01 8.2705477529688232e-01
12 5.2147711171131816e-02 -1.6146646227932876e-01 1.8929213157343128e-01
27 4.0569120071207609e-02 -4.4990684200391068e-02 -4.9804224785798434e-02
21 1.6856210984353245e-01 -7.9511292426074076e-02 1.0001675896785096e-02
24 -9.2732980601280657e-02 -1.0950138658861922e-02 -4.0836736654732086e-02
13 6.4751997045543686e-02 -3.5563305441624971e-01 1.2820269624458880e-01
14 -1.5333471357819128e-01 1.5914151143699928e-02 -6.5037280503974712e-02
15 1.2286738982966094e-01 1.9265004204325895e-01 -4.9637041122573833e-02
@ -95,11 +92,13 @@ run_forces: ! |2
18 9.6466429473633097e-02 -9.9301800509148969e-02 1.5137717899747341e-01
19 -7.7003389183944088e-02 -2.3023763423969890e-02 4.8266701905256490e-02
20 -1.7916905871455191e-01 1.9867797610853855e-01 4.8402207345646708e-02
21 1.6856210984353245e-01 -7.9511292426074076e-02 1.0001675896785096e-02
22 3.4304140788237750e-02 1.3519423218540497e-01 6.6300981648753990e-02
23 6.2839752037413682e-02 -2.6370577409609117e-02 -1.1545103162740503e-01
44 7.4865147797376075e-04 -1.9134731646395786e-03 -2.0910975730097647e-03
24 -9.2732980601280657e-02 -1.0950138658861922e-02 -4.0836736654732086e-02
25 -1.2036034340714141e-01 5.2468101598679873e-02 4.3362109026140239e-02
26 -1.3709346740420025e-01 -9.5632079961340877e-02 5.9007750969542250e-02
27 4.0569120071207609e-02 -4.4990684200391068e-02 -4.9804224785798434e-02
28 -6.4018377994091560e-02 6.0553928500104437e-02 -1.8776358251620712e-01
29 9.6890302093696382e-02 -1.2338057085228121e-01 6.7295979231108971e-03
30 1.5163669686192729e-01 -1.4218642480904720e-01 7.9473882014891972e-02
@ -109,13 +108,14 @@ run_forces: ! |2
34 2.2444726480772675e-01 1.4487810359056891e-01 7.1462055528190113e-02
35 -8.5673030495807490e-02 6.1015455839103921e-02 1.2177185351699812e-01
36 -8.9050814377041709e-02 -9.1447680120703895e-02 -1.4873052627530475e-01
39 1.5210289064479374e-01 6.3318639778475738e-02 2.3309631651053708e-02
37 -6.2333640474717122e-01 5.1087346671760403e-02 1.7873483824820902e-01
38 1.1822724805114426e-01 1.3806051076594161e-03 -7.8201063267624660e-02
39 1.5210289064479374e-01 6.3318639778475738e-02 2.3309631651053708e-02
40 2.9670421707793115e-01 -1.4891122500091292e-01 -2.2577727039126999e-01
41 -1.1163722101360789e-01 -1.6291547452462640e-02 1.1570402265470292e-01
42 -2.8439534417055767e-02 4.1199861152822509e-02 -2.5621427173460498e-02
43 -3.1571378405888584e-01 3.7002322228513365e-02 -1.2890733821154285e-01
44 7.4865147797376075e-04 -1.9134731646395786e-03 -2.0910975730097647e-03
45 2.7239277705401937e-01 7.6632675253599444e-03 -9.6378796865211891e-03
46 -7.4845763922132422e-02 2.0438477364830343e-02 1.4619059575391516e-01
47 1.9442828039042842e-01 7.3643646110724048e-02 -1.5176869728387757e-01

168
unittest/force-styles/tests/manybody-pair-bop.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 20:55:13 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:23 202
epsilon: 1e-12
prerequisites: ! |
pair bop
@ -21,137 +21,137 @@ init_coul: -368.231322836704
init_stress: ! |2-
2.9664812306213270e+02 3.0033452819550314e+02 3.0554910490323380e+02 -1.4022398127673540e+01 6.2687826572337514e+01 7.2310160412711042e+00
init_forces: ! |2
1 1.4195759595451263e+00 1.7481274335943620e+00 -1.6315447028005174e+00
2 -5.8267302347683101e+00 -1.0985738664512801e+00 -1.1207325480685282e+00
3 9.1289719044486706e-01 3.3335157010128356e+00 -8.5963837679782584e-01
4 1.6389231939707416e+00 1.3039054265757934e+00 -4.9484541697996569e+00
5 -9.2839172578555040e-01 -5.8117814364858527e+00 6.1937509525762235e-01
6 -5.3225918200326572e-01 4.9386042922997362e+00 1.9118378310624808e+00
7 -4.3255606592069187e+00 -4.6111368458594564e+00 1.6128097211296950e+00
8 1.5621349267812392e+00 2.4576975160454420e+00 -3.1358448152260672e+00
9 -4.5762270446238613e+00 -3.9204995645732330e+00 -4.6408361207050985e+00
10 3.8618996343997142e-01 -4.8246711362228695e-01 -3.7526005081196723e+00
13 -4.3804509161657346e-02 7.0660812021913753e+00 -2.1254459135586732e+00
11 3.8886725671841260e+00 -7.4853011189508871e+00 2.7200784131222786e+00
12 -5.6266554608940966e+00 -6.2227575850462040e+00 -6.7641807522819004e+00
19 -1.5797692251244013e+00 -4.2188505139224297e+00 -9.4790097400171314e-01
21 3.8592661596890726e-01 -1.4883663814395640e+00 -7.4891167147829378e+00
8 1.5621349267812392e+00 2.4576975160454420e+00 -3.1358448152260672e+00
29 -3.0255832723134746e+00 3.3927756633754584e+00 -6.0557583963081578e+00
13 -4.3804509161657346e-02 7.0660812021913753e+00 -2.1254459135586732e+00
14 -2.3264779482243632e+00 5.8149129961896771e+00 9.5014458735634721e-01
15 -2.6643905088894462e+00 7.5649247873111243e+00 -4.9108669990802944e+00
16 2.6737613591719089e+00 -5.0915540944779225e-01 7.8962024622872171e+00
27 2.9079657925408924e+00 -1.9990089259048922e+00 2.7522842124838891e+00
17 5.7262605488897504e+00 4.7425068157791719e+00 -4.5038058973398165e+00
18 -4.9473883073572056e+00 4.0798454854730934e+00 3.1816208338734104e+00
19 -1.5797692251244013e+00 -4.2188505139224297e+00 -9.4790097400171314e-01
20 -5.1944276144712305e+00 5.9225406589647793e+00 6.0059985600064563e+00
21 3.8592661596890726e-01 -1.4883663814395640e+00 -7.4891167147829378e+00
22 -8.4711410302594228e+00 5.8304011037945616e+00 -5.7015594000095282e+00
23 3.4703238757116277e+00 5.3672082723011698e+00 1.6425403994309145e+00
24 1.4757687162926025e-01 -4.4440023665013301e-01 -1.9985463666180416e+00
25 1.2768186113963365e+00 -1.9626922200900589e+00 4.6100355763822085e+00
26 -7.9632329659887191e-01 9.2714287042141752e-01 1.5745552832318039e+00
27 2.9079657925408924e+00 -1.9990089259048922e+00 2.7522842124838891e+00
28 -1.9073991020555257e+00 7.5224803176560950e-01 9.6918725189281645e+00
29 -3.0255832723134746e+00 3.3927756633754584e+00 -6.0557583963081578e+00
30 -1.9777414910942188e+00 2.7173694651266573e+00 -1.5121154607863037e+00
31 2.8516292766400619e+00 6.5863160391523878e-01 9.9682202079080040e-01
32 -1.2694222887563127e+00 -1.6824841867717204e+00 1.4704352584404901e+00
3 9.1289719044486706e-01 3.3335157010128356e+00 -8.5963837679782584e-01
1 1.4195759595451263e+00 1.7481274335943620e+00 -1.6315447028005174e+00
33 5.2674360316474216e+00 -6.0617684774014382e+00 6.8823394510972093e+00
34 2.8255868816948211e+00 5.6904869676083880e-01 -4.1019702894249982e-01
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run_coul: -363.312225096902
run_stress: ! |2-
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...

168
unittest/force-styles/tests/manybody-pair-bop_save.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 21:24:18 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:24 202
epsilon: 1e-12
prerequisites: ! |
pair bop
@ -21,137 +21,137 @@ init_coul: -360.686843310281
init_stress: ! |2-
9.8370636261617548e+01 1.0009271927427929e+02 9.8087673650799545e+01 -4.9666892788617059e+00 3.2480551415561195e+01 2.9884184142795789e-01
init_forces: ! |2
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run_vdwl: 225.483123234619
run_coul: -358.525864873204
run_stress: ! |2-
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...

6
unittest/force-styles/tests/manybody-pair-comb.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 5 May 2020
date_generated: Tue May 26 19:30:51 202
epsilon: 1.0e-12
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:24 202
epsilon: 1e-12
prerequisites: ! |
pair comb
pre_commands: ! |

6
unittest/force-styles/tests/manybody-pair-comb3.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 5 May 2020
date_generated: Tue May 26 19:34:40 202
epsilon: 1.0e-13
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:24 202
epsilon: 1e-13
prerequisites: ! |
pair comb3
pre_commands: ! |

222
unittest/force-styles/tests/manybody-pair-gw.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 06:34:15 202
epsilon: 5.0e-13
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:24 202
epsilon: 5e-13
prerequisites: ! |
pair gw
pre_commands: ! |
@ -19,137 +19,137 @@ init_coul: 0
init_stress: ! |-
-5.8276420551105821e+02 -5.8346830418436662e+02 -5.9635186090956915e+02 -4.0793904942361108e+00 -2.1745769426357356e+01 6.6659517988421783e+01
init_forces: ! |2
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...

222
unittest/force-styles/tests/manybody-pair-gw_zbl.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 06:35:40 202
epsilon: 5.0e-13
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:24 202
epsilon: 5e-13
prerequisites: ! |
pair gw/zbl
pre_commands: ! |
@ -19,137 +19,137 @@ init_coul: 0
init_stress: ! |-
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init_forces: ! |2
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run_vdwl: -193.312853528059
run_coul: 0
run_stress: ! |-
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42 7.8777244660031815e+00 -3.5790980571087374e+00 -3.0408007992335033e+00
48 -6.3517302165875611e+00 -8.9281821597203841e+00 7.6789292438054932e+00
53 3.1268481898543841e+00 -8.0987030580600150e-01 1.0609352284577195e+01
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57 -1.8152871061206437e+00 1.4359220958131830e+01 1.0017442246365476e+00
61 -4.7142151813942741e+00 -1.3612088795758742e+01 -3.0602653978386143e+00
52 -2.7581999498237559e+00 5.1216578668919355e-01 -2.8684044621165616e-01
56 5.1626329831011502e+00 5.6647221205380056e+00 3.0358245934402035e+00
58 -1.1291990057020765e+01 -1.3980521358257956e+00 4.2848454040438746e+00
64 3.6903799481384696e+00 3.5226284234465064e+00 -6.9391139634832770e+00
39 5.9379720913779419e+00 -4.0464133125425690e+00 9.0922204133000708e+00
43 -3.8534267211770346e-01 2.8930029804153552e+00 1.0510098476143472e+00
47 9.2951105126052402e-01 -2.3285119436249052e-01 8.1211032721280727e+00
38 -1.7135968718820438e-01 6.3554195091843040e+00 -4.5417096642033856e+00
25 -3.3490567048167796e+00 -3.6329701644521282e+00 -8.7373325158615067e+00
46 -7.7777256783801354e+00 6.8515617040603516e+00 4.6134701878154249e+00
59 5.9828321440987393e+00 5.2968314253914688e+00 -6.6890721950533667e+00
34 1.3564237534349830e+00 1.8876260801910882e+00 -1.1505824014399003e+01
50 3.9793029598124665e+00 -4.4234122307884913e+00 -3.3195274578967915e-01
55 1.0845722416543193e+01 9.3369881118806963e-01 -1.3860210407080367e+00
28 -4.2027671155755355e+00 -3.2897771848501600e+00 2.3655262433935664e-01
63 -3.0969240922921752e+00 -2.9625040944105328e+00 -6.6298511920082674e+00
54 2.5854723369710229e+00 3.9471787562895742e+00 -9.9596454349695946e+00
20 4.1131351877265230e+00 -1.4860485808821977e-01 5.1220892255762340e-01
21 -2.6596058078106477e+00 -9.4619456039413130e+00 1.1729547096952548e+00
22 8.6942219833331986e+00 5.8139224763227411e+00 -6.2007309219058415e+00
23 8.6236811036531673e+00 -9.1169454341147382e+00 6.3075877532622755e+00
24 2.0331453721306119e+00 7.9924636679279146e+00 2.9582497770410177e+00
25 -3.3490567048167796e+00 -3.6329701644521282e+00 -8.7373325158615067e+00
26 2.5619714884463400e+00 -2.3890335739466586e+00 -7.6784961439679407e+00
27 1.6901862855624712e+00 -7.4878193304420178e+00 -1.1555746080127431e+00
28 -4.2027671155755355e+00 -3.2897771848501600e+00 2.3655262433935664e-01
29 5.2834057778781585e-02 7.7586444900352625e+00 2.0821886041064515e+00
30 6.8230121395951482e+00 -3.0045575389791095e+00 2.6132932318988287e+00
31 7.0560163648018364e+00 -4.7496724594562700e-01 -2.0845979644689794e+00
32 6.9011446653487551e+00 2.0042047039996818e+00 -1.6457805890053665e+00
33 -7.1279836004450239e+00 -3.5306988416018426e+00 2.6325849821981895e+00
34 1.3564237534349830e+00 1.8876260801910882e+00 -1.1505824014399003e+01
35 -3.4146974870449518e+00 -9.7380272865336508e+00 1.1151712285765996e+00
36 -3.1018395483505579e+00 8.1181651630917298e+00 -3.2099999230558383e+00
37 -5.8484348847859042e+00 4.5884939458598870e+00 8.9741751166255330e+00
38 -1.7135968718820438e-01 6.3554195091843040e+00 -4.5417096642033856e+00
39 5.9379720913779419e+00 -4.0464133125425690e+00 9.0922204133000708e+00
40 -4.1115734183840100e+00 -5.1338091273431097e-01 -2.5851347293479332e+00
41 -1.8400571371576810e+00 1.4201619701308155e-01 1.1478634349552040e+01
42 7.8777244660031815e+00 -3.5790980571087374e+00 -3.0408007992335033e+00
43 -3.8534267211770346e-01 2.8930029804153552e+00 1.0510098476143472e+00
44 -3.5292413939131972e-01 1.9997679881601520e+00 1.3016115270182855e+01
45 -5.5717230758142824e+00 4.6933529666626095e+00 -6.4188907546899365e+00
46 -7.7777256783801354e+00 6.8515617040603516e+00 4.6134701878154249e+00
47 9.2951105126052402e-01 -2.3285119436249052e-01 8.1211032721280727e+00
48 -6.3517302165875611e+00 -8.9281821597203841e+00 7.6789292438054932e+00
49 -3.1045084518164119e+00 6.0501696170918624e+00 -2.9302437903579310e+00
50 3.9793029598124665e+00 -4.4234122307884913e+00 -3.3195274578967915e-01
51 -1.1667645949283481e+01 -1.6310649792712169e+00 -2.7745454685923630e+00
52 -2.7581999498237559e+00 5.1216578668919355e-01 -2.8684044621165616e-01
53 3.1268481898543841e+00 -8.0987030580600150e-01 1.0609352284577195e+01
54 2.5854723369710229e+00 3.9471787562895742e+00 -9.9596454349695946e+00
55 1.0845722416543193e+01 9.3369881118806963e-01 -1.3860210407080367e+00
56 5.1626329831011502e+00 5.6647221205380056e+00 3.0358245934402035e+00
57 -1.8152871061206437e+00 1.4359220958131830e+01 1.0017442246365476e+00
58 -1.1291990057020765e+01 -1.3980521358257956e+00 4.2848454040438746e+00
59 5.9828321440987393e+00 5.2968314253914688e+00 -6.6890721950533667e+00
60 -3.7907706823025058e+00 6.9367208647219538e+00 -2.7380275039942350e+00
61 -4.7142151813942741e+00 -1.3612088795758742e+01 -3.0602653978386143e+00
62 2.8612390947195339e+00 -8.2941404606465108e-01 9.1772014051982698e-01
63 -3.0969240922921752e+00 -2.9625040944105328e+00 -6.6298511920082674e+00
64 3.6903799481384696e+00 3.5226284234465064e+00 -6.9391139634832770e+00
...

56
unittest/force-styles/tests/manybody-pair-lcbop.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 06:37:35 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:24 202
epsilon: 7.5e-12
prerequisites: ! |
pair lcbop
@ -19,7 +19,9 @@ init_coul: 0
init_stress: ! |-
-1.2435703568682847e+02 -1.2857102333786813e+02 -1.3890567540223492e+02 2.5932262530693418e+01 -2.6427929407841010e+01 -3.0892916656406346e+01
init_forces: ! |2
1 6.8558721949695336e+00 -5.6474396751536737e+00 -7.3553929901585988e+00
2 -4.6556209438067381e-01 -3.5099813053416973e-02 -3.2166410668441087e-01
3 3.6408074598378123e-02 -9.4669915320099080e-02 9.5684844337036834e-02
4 6.0416667096250753e+00 -7.0504063809341906e+00 -7.4555498385945018e+00
5 -1.7630326898093024e-01 -1.4453291550360667e-01 -9.1014974137603011e-02
6 5.9475271646390653e-02 3.5426810177275109e-01 7.7987788954305790e-02
@ -34,41 +36,38 @@ init_forces: ! |2
15 8.5577687796488355e+00 -9.6476386149379945e+00 1.1708000381131621e+01
16 1.3163914409064734e+00 -1.1168902080758076e+00 -1.7919978408248742e+01
17 -1.0810481355508186e+01 -9.1581134758167995e+00 8.4200132776642196e+00
27 -1.2335019174324789e-01 3.0769919870086088e-01 -8.3552139853850849e-02
33 -8.4321487683800669e+00 9.9257192929474627e+00 -1.1632903880149222e+01
44 -8.9771310336205410e+00 7.9108805763277656e+00 -1.0245475869232337e+01
3 3.6408074598378123e-02 -9.4669915320099080e-02 9.5684844337036834e-02
18 1.0326064139212729e-01 1.5056077583955585e-01 4.4340469237931712e-01
19 8.6072410286789580e-02 9.4236578153873332e-02 2.0155142088538511e-01
20 1.4502217946863617e+01 -4.7706076794805954e+00 -2.7739305326156565e+00
21 2.8973363119232554e-01 3.3202805878660036e-02 -4.9654359948004095e-01
22 7.6530347880357068e+00 -7.7288100739165211e+00 9.6197818954589209e+00
23 -4.3432956397358440e-02 1.5929221275465336e-01 5.4004925735576621e-03
24 -5.1622396501263434e+00 -5.9855904886451077e+00 -6.0618869454926463e+00
25 6.0551716461082171e-02 -7.0718524425884347e-02 1.5392863380132524e-01
26 -1.0631876013284113e-01 -6.6063963439346715e-02 1.2591466872249188e-01
49 8.7266526531430593e+00 9.8335585638810237e+00 1.1506551051669387e+01
1 6.8558721949695336e+00 -5.6474396751536737e+00 -7.3553929901585988e+00
27 -1.2335019174324789e-01 3.0769919870086088e-01 -8.3552139853850849e-02
28 7.8006127130589249e+00 -5.5454662448416530e+00 -1.2881323495821963e+01
29 -3.2359808390777962e-02 -3.0299175862072358e-01 3.0270509308440363e-01
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32 -5.0759837471723535e-01 3.4654485626817666e-02 1.7648504309685953e-02
60 9.3440101686324990e+00 9.7302438645837235e+00 1.0374147759719595e+01
25 6.0551716461082171e-02 -7.0718524425884347e-02 1.5392863380132524e-01
33 -8.4321487683800669e+00 9.9257192929474627e+00 -1.1632903880149222e+01
34 -4.9378273087815366e-02 -2.5105121875388964e-02 7.5411166788337758e-02
35 1.6508960363618516e-01 -9.4241542230865658e-02 3.1132857213051224e-01
36 8.3342882208953764e-02 -3.3458806623478970e-01 3.9848809622275314e-02
37 -2.3517925197379491e-01 3.0663663986287193e-01 -3.6883969759235580e-01
38 6.8697460913525021e-02 -5.4392952243697557e-02 -5.5694034516542146e-03
39 -6.0559155584957178e+00 7.2930567219735183e+00 6.9474107450271854e+00
40 -9.1878319345214354e+00 1.0777218820801650e+01 8.8334545622627161e+00
34 -4.9378273087815366e-02 -2.5105121875388964e-02 7.5411166788337758e-02
41 1.7999698253680857e-03 -3.7584742195514607e-03 -1.1519094183544777e-01
42 2.1863836225059536e+00 3.0176683835933886e+00 2.9028604016698689e+00
43 -4.6284751810837959e+00 6.9508273431719019e+00 -5.9488556147282798e+00
44 -8.9771310336205410e+00 7.9108805763277656e+00 -1.0245475869232337e+01
45 5.7418942795212935e+00 -6.5545823731071753e+00 6.7094613004347492e+00
46 8.7666963342867721e+00 7.1761165295116989e+00 -1.1169411280295618e+01
47 -7.9040938478436773e-01 -8.6896466553453966e-01 -9.8620608596721338e-01
48 1.8059324995115608e-01 1.6276430299380318e-01 -8.8361108492223672e-02
59 -1.1209283719093733e+01 -1.0622067871104244e+01 8.6668072852121938e+00
20 1.4502217946863617e+01 -4.7706076794805954e+00 -2.7739305326156565e+00
49 8.7266526531430593e+00 9.8335585638810237e+00 1.1506551051669387e+01
50 1.7410685695627226e-01 3.5651112629114623e-01 -9.1924314596656287e-02
51 9.5670283197850150e+00 -1.0536698880712994e+01 -8.4267941645894027e+00
52 -7.7816991631256700e+00 7.5941681987201282e+00 -9.4381889592903345e+00
@ -76,9 +75,10 @@ init_forces: ! |2
54 -6.7312830404695960e+00 5.8111576361562127e+00 7.4005665582810236e+00
55 -9.8708821110909639e+00 1.0594465977019395e+01 8.8486247286326307e+00
56 -3.7254100860928190e-04 8.6110730264757532e-02 -3.1420577571992964e-01
58 3.0904617597486433e-01 -1.3420139069743239e-01 2.7502256294234566e-02
28 7.8006127130589249e+00 -5.5454662448416530e+00 -1.2881323495821963e+01
57 1.1026492895159451e-01 -1.1035814591104355e-01 -6.2062678619598653e-02
58 3.0904617597486433e-01 -1.3420139069743239e-01 2.7502256294234566e-02
59 -1.1209283719093733e+01 -1.0622067871104244e+01 8.6668072852121938e+00
60 9.3440101686324990e+00 9.7302438645837235e+00 1.0374147759719595e+01
61 3.1252075430895879e-02 2.9416915697183738e-01 -1.0792004038866698e-01
62 1.6765145761367202e+00 -2.0782148288797191e+00 1.8091954116807478e+00
63 -9.5306462336143234e+00 7.7221239702292852e+00 1.1380605030752243e+01
@ -88,7 +88,9 @@ run_coul: 0
run_stress: ! |-
-1.2438239212694427e+02 -1.3519475156374412e+02 -1.4416839838037882e+02 3.3111116157538284e+01 -2.6229917528593294e+01 -3.8335936139116058e+01
run_forces: ! |2
1 1.0237370064906509e+01 -8.5336224828002631e+00 -1.1005218856144294e+01
2 -3.4784773723724066e-01 5.8021175531924180e-02 -1.9282844439452179e-01
3 -1.2739741644225200e-02 -1.0069277150486099e-01 1.4752434854502247e-01
4 8.9627371436596874e+00 -1.0128310565833802e+01 -1.0940462565413972e+01
5 -2.0495275652233569e-01 -1.4749158812894328e-01 -6.5325760179552911e-02
6 -4.5894166333942159e-02 2.3341167638039803e-01 -1.7638128462845883e-02
@ -103,41 +105,38 @@ run_forces: ! |2
15 6.7612410424413243e+00 -7.5839731195193565e+00 9.1469746868932056e+00
16 2.9587600556486966e+00 9.9277045064699432e-01 -1.5999232898916299e+01
17 -1.0723826453215171e+01 -9.2719019245618650e+00 8.3496828025577159e+00
27 -2.4595859093574450e+00 2.9901332424372256e+00 -2.5492929569917444e+00
33 -6.6928977325240897e+00 7.7975849681726119e+00 -9.0638538305403689e+00
44 -9.0041159730939704e+00 7.8790553352461217e+00 -1.0384351288244947e+01
3 -1.2739741644225200e-02 -1.0069277150486099e-01 1.4752434854502247e-01
18 9.3226069498408137e-01 -8.5891817203702514e-01 -4.4177882049807660e-01
19 2.9350610994824984e+00 2.8025568834250123e+00 4.1084216863962597e+00
20 1.7044482718522822e+01 1.3061328109505732e-01 2.2303119946056467e+00
21 -5.8338801389812611e-01 1.0218169449745131e+00 3.4039795100407311e-01
22 5.5682394642391131e+00 -5.6407873706161720e+00 7.0304723086905145e+00
23 -2.9158940469675949e+00 -2.5710316825770296e+00 -3.8993309002241676e+00
24 -8.3416424357855892e+00 -1.0437082353494505e+01 -1.0712843351776540e+01
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26 -1.1632526714683127e-01 -2.9900942060980998e-02 1.1781801474278579e-01
49 6.1403083607061060e+00 7.0503020750142227e+00 8.2284087910300201e+00
1 1.0237370064906509e+01 -8.5336224828002631e+00 -1.1005218856144294e+01
27 -2.4595859093574450e+00 2.9901332424372256e+00 -2.5492929569917444e+00
28 6.9884993998993874e+00 -4.7550899162472877e+00 -1.1346594258061893e+01
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33 -6.6928977325240897e+00 7.7975849681726119e+00 -9.0638538305403689e+00
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39 -8.9651124141083933e+00 1.0381179554241854e+01 1.0410019902631097e+01
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41 5.4030428901812401e-02 5.0017457732297564e-02 -7.2601472186096014e-02
42 6.3012567393122483e+00 7.7954799812737479e+00 6.9439384760578111e+00
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44 -9.0041159730939704e+00 7.8790553352461217e+00 -1.0384351288244947e+01
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47 -6.8187197393971888e-01 -7.4578247139241105e-01 -7.9681785353501167e-01
48 1.6493317319493506e-01 1.8520807878677822e-01 -1.1598082269473209e-01
59 -9.0142198894423622e+00 -8.4170808356547280e+00 6.9481669269588773e+00
20 1.7044482718522822e+01 1.3061328109505732e-01 2.2303119946056467e+00
49 6.1403083607061060e+00 7.0503020750142227e+00 8.2284087910300201e+00
50 1.9941227344946760e-01 2.9769660530871350e-01 -1.0668103763425291e-01
51 8.0998852414652802e+00 -9.0613886920506062e+00 -7.2416058335264752e+00
52 -5.6677625995918017e+00 5.5405263265397915e+00 -6.8252324294864213e+00
@ -145,9 +144,10 @@ run_forces: ! |2
54 -1.0120499052084817e+01 8.6633616529210720e+00 1.1075973812429934e+01
55 -9.2160002516166131e+00 1.0093306328330192e+01 8.4605447762907513e+00
56 -1.1756295869275851e-02 3.3043586728988078e-02 -3.0689515156768227e-01
58 3.0192838322560334e-01 -1.2796525005797335e-01 2.6886528172325804e-03
28 6.9884993998993874e+00 -4.7550899162472877e+00 -1.1346594258061893e+01
57 9.9679963699159629e-02 -1.5477869684997456e-01 -7.2737184302784821e-02
58 3.0192838322560334e-01 -1.2796525005797335e-01 2.6886528172325804e-03
59 -9.0142198894423622e+00 -8.4170808356547280e+00 6.9481669269588773e+00
60 6.3600795921193285e+00 6.7001231408260473e+00 7.1488900250145910e+00
61 7.8252823486902240e-02 2.9866501889263264e-01 -7.9878624563153089e-02
62 1.5686564027329066e+00 -1.9446009984305463e+00 1.6036033572355219e+00
63 -8.6247683835418361e+00 6.7625232752998583e+00 1.0003168078373522e+01

267
unittest/force-styles/tests/manybody-pair-mliap_snap.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 15 Jun 2020
date_generated: Tue Jun 23 06:48:10 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:24 202
epsilon: 5e-13
prerequisites: ! |
pair mliap
@ -10,7 +10,8 @@ pre_commands: ! |
variable newton_pair index on
post_commands: ! ""
input_file: in.manybody
pair_style: hybrid/overlay zbl 4.0 4.8 mliap model linear Ta06A.mliap.model descriptor sna Ta06A.mliap.descriptor
pair_style: hybrid/overlay zbl 4.0 4.8 mliap model linear Ta06A.mliap.model descriptor
sna Ta06A.mliap.descriptor
pair_coeff: ! |
1*8 1*8 zbl 73 73
* * mliap Ta Ta Ta Ta Ta Ta Ta Ta
@ -19,139 +20,139 @@ natoms: 64
init_vdwl: -473.569864629026
init_coul: 0
init_stress: ! |2-
3.9989504688551557e+02 4.0778136516737010e+02 4.3596322435184823e+02 -2.5242497284339528e+01 1.2811620806363672e+02 2.8644673361821371e+00
3.9989504688551500e+02 4.0778136516736993e+02 4.3596322435184845e+02 -2.5242497284339720e+01 1.2811620806363655e+02 2.8644673361821793e+00
init_forces: ! |2
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run_vdwl: -489.468066110652
run_coul: 0
run_stress: ! |2-
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63 4.4200660412946746e+00 -4.6975137723775120e+00 -2.5446183902678694e+00
64 4.3353125159604282e+00 4.7586391643778274e+00 1.2965475525931360e+01
...

267
unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 15 Jun 2020
date_generated: Tue Jun 23 06:28:49 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:25 202
epsilon: 5e-13
prerequisites: ! |
pair mliap
@ -12,7 +12,8 @@ pre_commands: ! |
variable zblz2 index 15
post_commands: ! ""
input_file: in.manybody
pair_style: hybrid/overlay zbl 4.0 4.2 mliap model linear InP_JCPA2020.mliap.model descriptor sna InP_JCPA2020.mliap.descriptor
pair_style: hybrid/overlay zbl 4.0 4.2 mliap model linear InP_JCPA2020.mliap.model
descriptor sna InP_JCPA2020.mliap.descriptor
pair_coeff: ! |
1*4 1*4 zbl ${zblz1} ${zblz1}
1*4 5*8 zbl ${zblz1} ${zblz2}
@ -23,139 +24,139 @@ natoms: 64
init_vdwl: -185.3871232982
init_coul: 0
init_stress: ! |2-
2.1627572764873958e+02 2.1843973818802479e+02 2.2323704161405172e+02 -5.3476822166124478e+00 2.9965125280145408e+01 1.1801773510997722e+00
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init_forces: ! |2
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run_vdwl: -187.654391839485
run_coul: 0
run_stress: ! |2-
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64 2.9639114599347880e+00 3.0313370540601499e+00 5.0817272896875831e+00
...

198
unittest/force-styles/tests/manybody-pair-nb3b_harmonic.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 15 Jun 2020
date_generated: Mon Jun 29 13:21:51 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:25 202
epsilon: 1e-12
prerequisites: ! |
pair nb3b/harmonic
@ -21,139 +21,139 @@ natoms: 64
init_vdwl: 2654.82155652424
init_coul: 0
init_stress: ! |-
-5.1017158429026708e+01 -1.3611903256981552e+01 6.4629061686009067e+01 -8.7135857294937580e+01 -1.1070515375917185e+02 7.5452837495497562e+01
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init_forces: ! |2
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...

104
unittest/force-styles/tests/manybody-pair-polymorphic_sw.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Thu May 28 20:26:24 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:25 202
epsilon: 1e-12
prerequisites: ! |
pair polymorphic
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104
unittest/force-styles/tests/manybody-pair-polymorphic_tersoff.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Thu May 28 20:29:01 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:25 202
epsilon: 1e-11
prerequisites: ! |
pair polymorphic
@ -25,61 +25,61 @@ init_forces: ! |2
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@ -94,61 +94,61 @@ run_forces: ! |2
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63 -4.2130786356549734e+00 -6.8532850187004968e+00 3.8433571293767557e+00

24
unittest/force-styles/tests/manybody-pair-rebo.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 16:29:21 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:25 202
epsilon: 1e-07
prerequisites: ! |
pair rebo
@ -31,9 +31,6 @@ init_forces: ! |2
10 -1.4036212729933867e-01 4.9553606683401752e-02 -2.1963701282202114e-01
11 3.2484928214165820e-01 1.1715484924862587e+00 5.9205862013599853e-01
12 4.5455440111838996e-03 7.0650496984066086e-02 9.7280898658545945e-02
27 5.5286552293670688e-02 -6.1630718420004310e-02 -6.4277008234728178e-02
21 -4.7676041551031507e-02 -1.4184636978150536e-01 -2.8031242280102477e-02
24 7.1293499799228721e-03 4.1506393546603043e-02 -6.0982020307679297e-02
13 1.4285882963341517e-01 -5.2384998310674569e-01 3.9059586453922496e-01
14 -2.6409215624427620e-02 4.0885007985568989e-02 -4.4527602205848518e-02
15 9.4148020666386945e-03 -2.1650842400402603e-02 -6.0700470522046301e-02
@ -42,11 +39,13 @@ init_forces: ! |2
18 -2.9140299812124015e-03 4.1224695127785871e-03 4.0285077968213873e-02
19 -1.0956826435917441e-01 9.8882094001784826e-02 5.1415130337933178e-02
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44 -5.9648884273971747e-03 -1.3897851072986189e-02 -1.0276711311569930e-02
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25 -2.0136865848674812e-01 -4.7696365943292690e-01 2.4014128617877950e-01
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30 -2.5656270371135326e-02 8.9866516167501964e-02 7.6113059467498245e-02
@ -56,13 +55,14 @@ init_forces: ! |2
34 2.0032908192871635e-01 4.5813298053841539e-01 -4.2116917796723119e-01
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47 -7.6878894879590064e-04 5.5783704671116340e-02 -2.0995953677601979e-02
@ -84,9 +84,6 @@ run_forces: ! |2
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24 -1.0140395868207885e-01 -1.0454584382977056e-02 -4.3414162729483508e-02
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15 1.0828096163587569e-01 1.5750742059927378e-01 -4.9031658140836099e-02
@ -95,11 +92,13 @@ run_forces: ! |2
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30 1.4286353986949066e-01 -1.3879111821390899e-01 7.8927078553209795e-02
@ -109,13 +108,14 @@ run_forces: ! |2
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264
unittest/force-styles/tests/manybody-pair-snap.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 15 Jun 2020
date_generated: Tue Jun 23 06:48:10 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:26 202
epsilon: 5e-13
prerequisites: ! |
pair snap
@ -19,139 +19,139 @@ natoms: 64
init_vdwl: -473.569864629026
init_coul: 0
init_stress: ! |2-
3.9989504688551557e+02 4.0778136516737010e+02 4.3596322435184823e+02 -2.5242497284339528e+01 1.2811620806363672e+02 2.8644673361821371e+00
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init_forces: ! |2
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run_coul: 0
run_stress: ! |2-
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...

264
unittest/force-styles/tests/manybody-pair-snap_chem.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 15 Jun 2020
date_generated: Tue Jun 23 06:28:49 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:26 202
epsilon: 5e-13
prerequisites: ! |
pair snap
@ -21,139 +21,139 @@ natoms: 64
init_vdwl: -185.3871232982
init_coul: 0
init_stress: ! |2-
2.1627572764873958e+02 2.1843973818802479e+02 2.2323704161405172e+02 -5.3476822166124478e+00 2.9965125280145408e+01 1.1801773510997722e+00
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init_forces: ! |2
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run_vdwl: -187.654391839485
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run_stress: ! |2-
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...

178
unittest/force-styles/tests/manybody-pair-sw-multi.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 5 May 2020
date_generated: Tue May 26 18:05:58 202
epsilon: 2.0e-08
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:26 202
epsilon: 2e-08
prerequisites: ! |
pair sw
pre_commands: ! |
@ -19,137 +19,137 @@ init_coul: 0
init_stress: ! |2-
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init_forces: ! |2
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run_vdwl: 19.8072602419103
run_coul: 0
run_stress: ! |2-
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...

178
unittest/force-styles/tests/manybody-pair-sw.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 5 May 2020
date_generated: Tue May 26 18:05:51 202
epsilon: 1.0e-10
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:27 202
epsilon: 1e-10
prerequisites: ! |
pair sw
pre_commands: ! |
@ -19,137 +19,137 @@ init_coul: 0
init_stress: ! |2-
1.9118540952213486e+01 2.1487344330656981e+01 2.4127534372405634e+01 -5.5872970545726481e+00 2.8576061542049843e+01 2.3167027692912461e+00
init_forces: ! |2
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...

222
unittest/force-styles/tests/manybody-pair-tersoff.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 5 May 2020
date_generated: Tue May 26 18:05:25 202
epsilon: 5.0e-13
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:27 202
epsilon: 5e-13
prerequisites: ! |
pair tersoff
pre_commands: ! |
@ -19,137 +19,137 @@ init_coul: 0
init_stress: ! |-
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init_forces: ! |2
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...

220
unittest/force-styles/tests/manybody-pair-tersoff_mod.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 10:27:56 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:27 202
epsilon: 5e-11
prerequisites: ! |
pair tersoff/mod
@ -19,137 +19,137 @@ init_coul: 0
init_stress: ! |2-
4.5327307609410205e+01 4.8520624491107604e+01 4.9902937603449253e+01 -9.5506101395831298e+00 3.2604807162960689e+01 3.7958926469664576e+00
init_forces: ! |2
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run_vdwl: -275.301478992035
run_coul: 0
run_stress: ! |2-
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run_forces: ! |2
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...

220
unittest/force-styles/tests/manybody-pair-tersoff_mod_c.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 10:28:17 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:27 202
epsilon: 1e-12
prerequisites: ! |
pair tersoff/mod/c
@ -19,137 +19,137 @@ init_coul: 0
init_stress: ! |2-
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init_forces: ! |2
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run_vdwl: -275.794870368791
run_coul: 0
run_stress: ! |2-
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run_forces: ! |2
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...

220
unittest/force-styles/tests/manybody-pair-tersoff_table.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 12:29:41 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:27 202
epsilon: 5e-11
prerequisites: ! |
pair tersoff/table
@ -19,137 +19,137 @@ init_coul: 0
init_stress: ! |-
-5.4897522008245971e+02 -5.4663587944021037e+02 -5.6139301217903756e+02 -1.4199635275715510e+01 -1.3994168950171279e+01 5.4390995854173852e+01
init_forces: ! |2
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run_coul: 0
run_stress: ! |-
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...

220
unittest/force-styles/tests/manybody-pair-tersoff_zbl.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 10:29:02 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:27 202
epsilon: 5e-11
prerequisites: ! |
pair tersoff/zbl
@ -19,137 +19,137 @@ init_coul: 0
init_stress: ! |-
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init_forces: ! |2
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run_stress: ! |-
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...

56
unittest/force-styles/tests/manybody-pair-vashishta.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 10:58:14 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:27 202
epsilon: 5e-13
prerequisites: ! |
pair vashishta
@ -19,7 +19,9 @@ init_coul: 0
init_stress: ! |-
-1.6865844788070896e+02 -1.6802557677032220e+02 -1.7078202792877408e+02 1.2410655645813289e+00 -1.2389436818899767e+01 1.3028516323660728e+00
init_forces: ! |2
1 4.0652502956324721e-01 -9.1496946301617188e-01 -6.3694160827578861e-01
2 1.4047821022916134e+00 -3.4557466406036697e-01 7.9241501680828397e-01
3 1.3708556794578625e-01 8.5411982846933887e-01 -8.9498891697744809e-01
4 1.5843160204105311e-01 -1.1028096475846372e+00 -2.5757543801235155e-01
5 -7.4244711251462892e-01 5.0759473728923621e-01 4.7756151075234277e-01
6 -3.3887593589521825e-01 -5.0889866087169999e-02 4.4291059542940481e-01
@ -34,41 +36,38 @@ init_forces: ! |2
15 2.1420534370487598e-01 1.8242928398200622e-01 7.5899213470388194e-02
16 -2.8658934277608583e-01 -4.1838870583984722e-01 -8.4865232124881129e-01
17 4.3921950961262524e-01 1.3242362092979842e-01 9.5220992145353334e-01
27 2.4765427605642529e-01 9.0700726983259783e-01 -2.1059681289778287e-01
33 -7.3377879347892039e-01 -1.0878799779475634e-01 -5.1965132343626030e-01
44 -3.2194872028199151e-02 6.8546389763352666e-01 2.7821776324844860e-01
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18 -8.4631731921500775e-01 -4.4236636472213586e-01 -3.1161952459012032e-01
19 -8.3055211370870574e-02 -7.1847184059982327e-01 2.1568757006036499e-01
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21 -1.4865820075390945e-01 1.8932934602799723e-01 8.2154184263142627e-01
22 1.0215672350121201e+00 1.4715761910049885e-01 1.2993874645585812e-01
23 3.1140118096630404e-01 -6.0032762314866581e-02 -5.7046540879039520e-01
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26 7.0517946746267501e-01 3.1761242834462411e-01 -1.8447687215244010e-01
49 -8.2810885661784617e-01 1.0170766851786808e+00 2.9499403002766433e-01
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27 2.4765427605642529e-01 9.0700726983259783e-01 -2.1059681289778287e-01
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29 -2.5096614495371911e-01 -3.2280555204710809e-01 -7.8829051869479860e-02
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31 3.8758881586559812e-01 -9.1841528714741216e-02 2.7177297384787469e-01
32 8.5960795958976344e-01 3.3606082318697572e-01 -2.1871847942185818e-01
60 8.2145040521668156e-02 8.8970915666282513e-01 6.3991924667120936e-01
25 -1.2009733494362101e-01 2.3145989727328486e-01 -1.4422393173147061e-01
33 -7.3377879347892039e-01 -1.0878799779475634e-01 -5.1965132343626030e-01
34 9.3511614095840012e-01 9.9555882470179213e-03 -4.4906877782009125e-01
35 -3.3534537127094532e-01 7.6315277915305957e-01 1.9786863030810564e-01
36 -8.9374644030954165e-01 2.4197992356056630e-01 -2.6992311959917697e-01
37 1.0210562060212902e-01 -6.0820921533480399e-01 3.5865165186771186e-01
38 -1.0619990592652044e+00 3.9811077570080400e-01 3.5952328839664549e-01
39 8.2791774114859029e-01 3.2894839791485431e-01 6.3343120586878443e-01
40 2.5906624332440059e-01 4.1028513744218365e-01 -7.9906606975547689e-01
34 9.3511614095840012e-01 9.9555882470179213e-03 -4.4906877782009125e-01
41 1.2072922079160947e-01 -4.8949130894176940e-01 -1.3327165972435168e-01
42 4.9837527237279194e-01 7.1268817780157856e-01 5.0839531379284941e-01
43 4.7552136285959379e-01 2.2253227617700755e-01 2.3144957437005048e-01
44 -3.2194872028199151e-02 6.8546389763352666e-01 2.7821776324844860e-01
45 -1.0693159811040500e+00 1.5621567566240435e-01 2.7928292547369132e-01
46 1.7624907025999317e-01 -6.2035718807434616e-02 -1.4161651193926755e-01
47 -3.2453126051658643e-01 9.4068662506403722e-01 -3.0837177671988286e-01
48 -1.5411935359197826e-01 -1.2869344840768573e+00 4.4935347966860295e-01
59 -2.6492058959645831e-01 1.0177772361376798e+00 -1.1679570774063064e+00
20 8.9690563017530156e-01 2.7650312180803749e-01 1.6742341511708736e-01
49 -8.2810885661784617e-01 1.0170766851786808e+00 2.9499403002766433e-01
50 -1.3303889992590097e+00 -1.5530036067511843e-01 -2.8542326186128619e-02
51 -4.8616146106178049e-01 -1.6884814295791504e+00 -2.1452095397205029e-01
52 -5.5507340820572026e-01 -6.3140391845561972e-03 -9.1783294879880029e-01
@ -76,9 +75,10 @@ init_forces: ! |2
54 1.6630503275218989e-01 -4.2637980829713018e-01 -2.6445409529452890e-01
55 -2.0441312919315491e-01 4.5571213735911037e-01 -2.2213382067240908e-01
56 -8.4770657142837894e-02 -4.9111925904915327e-01 3.1713056895555780e-01
58 4.5871855155288627e-01 1.7620429363715145e-01 5.8850394497842418e-01
28 1.4145701400013533e-01 5.7253504567460456e-01 -1.1163765815834221e+00
57 -1.5333131310312106e-01 3.7092149519733092e-01 1.1759008747976697e-01
58 4.5871855155288627e-01 1.7620429363715145e-01 5.8850394497842418e-01
59 -2.6492058959645831e-01 1.0177772361376798e+00 -1.1679570774063064e+00
60 8.2145040521668156e-02 8.8970915666282513e-01 6.3991924667120936e-01
61 -1.4701074072598794e+00 -7.2902116254680860e-01 -4.0309029925812756e-01
62 -2.6745936396158526e-01 2.8111058048742638e-01 1.6204295193993715e-01
63 3.3265811552668922e-01 -8.0829164437628798e-01 6.1676655388945945e-01
@ -88,7 +88,9 @@ run_coul: 0
run_stress: ! |-
-1.6823266272734222e+02 -1.6769002622828248e+02 -1.7052203092220537e+02 1.6390415183743356e+00 -1.1679532092037334e+01 8.3280653475887612e-01
run_forces: ! |2
1 4.8644131471971841e-01 -9.1232608143660543e-01 -6.2310194460362922e-01
2 1.3393977794128566e+00 -2.7348565261442026e-01 8.7655961303357333e-01
3 1.5707486941719284e-01 8.1153240527643589e-01 -9.7289836461546320e-01
4 1.9796427463902799e-01 -1.0921013729581110e+00 -2.9042812842603660e-01
5 -6.7902521648735226e-01 5.8080284239232793e-01 4.0066311685188527e-01
6 -2.8452980230104119e-01 -5.0018672753884857e-02 3.5551068635415151e-01
@ -103,41 +105,38 @@ run_forces: ! |2
15 2.7394322065681798e-01 9.3892857792986395e-02 3.7982358930011673e-02
16 -2.5162804323859178e-01 -3.7771297423259487e-01 -9.8238587852850667e-01
17 4.1877939802730868e-01 8.5731711109771958e-02 9.3859218724784710e-01
27 3.1723875018509745e-01 8.0840008953553444e-01 -1.3402639439359032e-01
33 -8.1204031193767900e-01 -2.5918584535096545e-02 -5.4822621102922708e-01
44 2.7166631736183833e-02 6.3755896938460666e-01 3.1019975268431810e-01
3 1.5707486941719284e-01 8.1153240527643589e-01 -9.7289836461546320e-01
18 -7.2471977878478144e-01 -4.0664368465993972e-01 -3.4553372464886356e-01
19 -4.8745937087625535e-02 -6.2356012040857323e-01 2.0727390034813520e-01
20 8.1232215990984924e-01 2.8338121278738360e-01 2.3413383735199889e-01
21 -1.9258260457687104e-01 1.5417500787852179e-01 8.4979385157019172e-01
22 9.6739412405966108e-01 1.7094777029994024e-01 1.6519141214180810e-01
23 2.9640988596724127e-01 -6.4727860062706630e-02 -5.2331198239284404e-01
24 3.1197288934637141e-01 -1.0653738889812776e+00 2.4613115703079824e-01
25 -1.3222157048900707e-01 1.9287824417448718e-01 -1.0687909706274114e-01
26 6.6963858336879611e-01 2.7536443311377506e-01 -1.3921358926032371e-01
49 -9.0057183341478408e-01 9.1800333277327995e-01 2.2039239023465473e-01
1 4.8644131471971841e-01 -9.1232608143660543e-01 -6.2310194460362922e-01
27 3.1723875018509745e-01 8.0840008953553444e-01 -1.3402639439359032e-01
28 1.6455690667075529e-01 5.7894053910339294e-01 -1.1167034403931775e+00
29 -2.8301007482603474e-01 -2.8409275618929547e-01 -5.7362303628387082e-02
30 -3.1800791834958703e-01 -1.4722568793242755e-01 -7.2299408071138382e-02
31 3.7785555685247557e-01 7.8528837793268580e-03 2.0510546212129288e-01
32 7.8568823142872413e-01 3.7621441926789645e-01 -2.2195231721335040e-01
60 1.7324286279956747e-02 8.9299818746122483e-01 6.4705074359535664e-01
25 -1.3222157048900707e-01 1.9287824417448718e-01 -1.0687909706274114e-01
33 -8.1204031193767900e-01 -2.5918584535096545e-02 -5.4822621102922708e-01
34 9.0377430089083910e-01 2.3556023563222617e-03 -5.4249181274543457e-01
35 -3.0228449693476567e-01 7.6823424966386022e-01 1.9710074184774423e-01
36 -9.1006897873334558e-01 2.2243346236343808e-01 -1.9589687356432450e-01
37 1.4230521719479650e-01 -6.5154051987310280e-01 3.9917443593572977e-01
38 -1.1292151026630861e+00 4.0635956316044064e-01 3.6653385069281041e-01
39 7.7368097436126093e-01 3.3585148445359836e-01 7.5798069110913358e-01
40 2.5675490646756788e-01 4.4146779801073416e-01 -7.5832420936942102e-01
34 9.0377430089083910e-01 2.3556023563222617e-03 -5.4249181274543457e-01
41 7.9683299154939075e-02 -5.0998023619050059e-01 -1.6942094109849781e-01
42 5.3489923215345148e-01 6.2583893444475647e-01 5.3150357966827078e-01
43 4.3150953366175226e-01 3.4251106617468263e-01 1.8713858579638765e-01
44 2.7166631736183833e-02 6.3755896938460666e-01 3.1019975268431810e-01
45 -1.0266415763007517e+00 1.6282879655478405e-01 2.4889912862867503e-01
46 1.6312901571568492e-01 -4.4541049259555897e-02 -1.6364537246217073e-01
47 -3.2467268967905150e-01 8.6794088351002507e-01 -1.8425672458764986e-01
48 -2.3621080452325272e-01 -1.1969459110188581e+00 5.3625923507429407e-01
59 -3.2367672070843334e-01 9.9079666853049564e-01 -1.1595397017822693e+00
20 8.1232215990984924e-01 2.8338121278738360e-01 2.3413383735199889e-01
49 -9.0057183341478408e-01 9.1800333277327995e-01 2.2039239023465473e-01
50 -1.3715621346135916e+00 -1.6292126845965993e-01 -1.9130145378467800e-02
51 -4.9091417055006148e-01 -1.7653094190066536e+00 -1.9135516672542885e-01
52 -6.0210124847882640e-01 -2.7443951813942963e-02 -9.4957908163132521e-01
@ -145,9 +144,10 @@ run_forces: ! |2
54 1.2671424980101897e-01 -4.6285869425318049e-01 -3.0047230827733917e-01
55 -1.7627588718280662e-01 5.2996528719115910e-01 -2.6201418848310271e-01
56 -1.0703755083130259e-01 -5.0757765604513283e-01 2.9114293137467201e-01
58 4.7688278738147094e-01 1.9738885358609715e-01 6.4289217276979960e-01
28 1.6455690667075529e-01 5.7894053910339294e-01 -1.1167034403931775e+00
57 -1.0905729896799360e-01 3.2808582473665598e-01 1.2346577335199894e-01
58 4.7688278738147094e-01 1.9738885358609715e-01 6.4289217276979960e-01
59 -3.2367672070843334e-01 9.9079666853049564e-01 -1.1595397017822693e+00
60 1.7324286279956747e-02 8.9299818746122483e-01 6.4705074359535664e-01
61 -1.4935302022207437e+00 -7.9239974668545465e-01 -4.4856933855602110e-01
62 -2.1277601252075656e-01 2.1138739770169473e-01 1.6557617222026333e-01
63 3.6167529106202745e-01 -7.6209406783076528e-01 6.3677417578544659e-01

58
unittest/force-styles/tests/manybody-pair-vashishta_table.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 12:26:05 202
epsilon: 1.0e-12
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:27 202
epsilon: 1e-12
prerequisites: ! |
pair vashishta/table
pre_commands: ! |
@ -19,7 +19,9 @@ init_coul: 0
init_stress: ! |-
-1.6865842944245654e+02 -1.6802555802886161e+02 -1.7078200929565867e+02 1.2410702337908432e+00 -1.2389422965610184e+01 1.3028679521322537e+00
init_forces: ! |2
1 4.0652330058013075e-01 -9.1496811068741879e-01 -6.3694021071271667e-01
2 1.4047810862502077e+00 -3.4557511292381471e-01 7.9241387100252669e-01
3 1.3708563627216658e-01 8.5412021999234211e-01 -8.9498899575926238e-01
4 1.5842977016277032e-01 -1.1028070944350965e+00 -2.5757366998458364e-01
5 -7.4244708134640858e-01 5.0759502472968010e-01 4.7756201758480898e-01
6 -3.3887566608892361e-01 -5.0888855862226301e-02 4.4291166673417726e-01
@ -34,41 +36,38 @@ init_forces: ! |2
15 2.1420418283785914e-01 1.8243030624759585e-01 7.5898630026710157e-02
16 -2.8658638170453432e-01 -4.1838551560221404e-01 -8.4864497225612867e-01
17 4.3922235564766421e-01 1.3242576554920804e-01 9.5220751900354750e-01
27 2.4765597883836338e-01 9.0700682072165972e-01 -2.1059580809672063e-01
33 -7.3377775982817861e-01 -1.0878846199652992e-01 -5.1965047041670365e-01
44 -3.2193309438836692e-02 6.8546285722744960e-01 2.7821922090391582e-01
3 1.3708563627216658e-01 8.5412021999234211e-01 -8.9498899575926238e-01
18 -8.4631785951847682e-01 -4.4236621557782119e-01 -3.1161827099886852e-01
19 -8.3055190857545647e-02 -7.1847263426953312e-01 2.1568711859842082e-01
20 8.9690245559580983e-01 2.7650321162178593e-01 1.6742357523983106e-01
21 -1.4865756035775646e-01 1.8932859336052132e-01 8.2154058870790170e-01
22 1.0215661027655285e+00 1.4715903967055510e-01 1.2993709905111550e-01
23 3.1140201639385451e-01 -6.0031908627583896e-02 -5.7046465821843895e-01
24 2.5898036316732242e-01 -1.0967549823637563e+00 2.3332917520009377e-01
25 -1.2009758141046861e-01 2.3145940489169153e-01 -1.4422331905460625e-01
26 7.0518023657092443e-01 3.1761184709309520e-01 -1.8447637213088361e-01
49 -8.2811185037572643e-01 1.0170729298274659e+00 2.9499069825625512e-01
1 4.0652330058013075e-01 -9.1496811068741879e-01 -6.3694021071271667e-01
27 2.4765597883836338e-01 9.0700682072165972e-01 -2.1059580809672063e-01
28 1.4145500088357499e-01 5.7253619379976384e-01 -1.1163727029218857e+00
29 -2.5096751879287688e-01 -3.2280416140141027e-01 -7.8829608736718404e-02
30 -2.8339557964285605e-01 -1.3874942549404048e-01 5.7653465110299824e-03
31 3.8758816855982753e-01 -9.1841664272267143e-02 2.7177272448705381e-01
32 8.5960761691311682e-01 3.3606116109676964e-01 -2.1871878356035168e-01
60 8.2141202649191669e-02 8.8970468473315456e-01 6.3991520035969329e-01
25 -1.2009758141046861e-01 2.3145940489169153e-01 -1.4422331905460625e-01
33 -7.3377775982817861e-01 -1.0878846199652992e-01 -5.1965047041670365e-01
34 9.3511606834735261e-01 9.9560612334916865e-03 -4.4906889641832226e-01
35 -3.3534451301875257e-01 7.6315242118647919e-01 1.9786973172868705e-01
36 -8.9374646041854811e-01 2.4197917322961615e-01 -2.6992324509651450e-01
37 1.0210504442609136e-01 -6.0820848407209538e-01 3.5865029760963263e-01
38 -1.0619993809979698e+00 3.9811089018874379e-01 3.5952405117685160e-01
39 8.2791956824087731e-01 3.2894625512937448e-01 6.3342895150479284e-01
40 2.5906832194290130e-01 4.1028277766392890e-01 -7.9906718404861043e-01
34 9.3511606834735261e-01 9.9560612334916865e-03 -4.4906889641832226e-01
41 1.2072860100394289e-01 -4.8949150979448597e-01 -1.3327122908148614e-01
42 4.9837323154800983e-01 7.1268730233784450e-01 5.0839388641850825e-01
43 4.7552183906336354e-01 2.2253026044651936e-01 2.3144979242640051e-01
44 -3.2193309438836692e-02 6.8546285722744960e-01 2.7821922090391582e-01
45 -1.0693166835880621e+00 1.5621656404253007e-01 2.7928173363139797e-01
46 1.7624715562970680e-01 -6.2037140167759158e-02 -1.4161257902108665e-01
47 -3.2453071036245351e-01 9.4068735947980930e-01 -3.0837107830047650e-01
48 -1.5411909963126691e-01 -1.2869346629638345e+00 4.4935345650188241e-01
59 -2.6491714378451203e-01 1.0177801849126309e+00 -1.1679599616063263e+00
20 8.9690245559580983e-01 2.7650321162178593e-01 1.6742357523983106e-01
49 -8.2811185037572643e-01 1.0170729298274659e+00 2.9499069825625512e-01
50 -1.3303886789107711e+00 -1.5529990630085266e-01 -2.8542234965068802e-02
51 -4.8616303965670210e-01 -1.6884797590336122e+00 -2.1451907338099307e-01
52 -5.5507159877409340e-01 -6.3158334141685812e-03 -9.1783099618205932e-01
@ -76,9 +75,10 @@ init_forces: ! |2
54 1.6630642051274069e-01 -4.2638144910712272e-01 -2.6445598382019220e-01
55 -2.0441134825607365e-01 4.5571040697754533e-01 -2.2213597629159157e-01
56 -8.4770718683342461e-02 -4.9111916806236844e-01 3.1712955345569516e-01
58 4.5871927259400364e-01 1.7620394341774248e-01 5.8850475701154548e-01
28 1.4145500088357499e-01 5.7253619379976384e-01 -1.1163727029218857e+00
57 -1.5333081269513615e-01 3.7092192234165755e-01 1.1758956057185933e-01
58 4.5871927259400364e-01 1.7620394341774248e-01 5.8850475701154548e-01
59 -2.6491714378451203e-01 1.0177801849126309e+00 -1.1679599616063263e+00
60 8.2141202649191669e-02 8.8970468473315456e-01 6.3991520035969329e-01
61 -1.4701078368063907e+00 -7.2902106713784864e-01 -4.0309074079071339e-01
62 -2.6746099007558671e-01 2.8111186444558228e-01 1.6204174885500391e-01
63 3.3266077763541602e-01 -8.0829458064608550e-01 6.1676384476099411e-01
@ -88,7 +88,9 @@ run_coul: 0
run_stress: ! |-
-1.6823263768839590e+02 -1.6768999741246441e+02 -1.7052199674722613e+02 1.6390291310249023e+00 -1.1679505157505281e+01 8.3282156133592133e-01
run_forces: ! |2
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2 1.3393970551420284e+00 -2.7348631215722752e-01 8.7656003775331692e-01
3 1.5707457437048239e-01 8.1153282312124486e-01 -9.7289808708836922e-01
4 1.9796308588264225e-01 -1.0920991675744256e+00 -2.9042664590850975e-01
5 -6.7902502869429027e-01 5.8080225827896559e-01 4.0066326010564079e-01
6 -2.8452906920996102e-01 -5.0017962437035768e-02 3.5551058835958232e-01
@ -103,41 +105,38 @@ run_forces: ! |2
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16 -2.5162414216378948e-01 -3.7770879299724180e-01 -9.8237995213577300e-01
17 4.1878095558303929e-01 8.5733098228963911e-02 9.3859066560991833e-01
27 3.1723991553363523e-01 8.0839985005492676e-01 -1.3402533180051507e-01
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25 -1.3222171952250339e-01 1.9287768100206326e-01 -1.0687924976834715e-01
33 -8.1203720540168001e-01 -2.5922326579699062e-02 -5.4822243399849613e-01
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35 -3.0228327958249046e-01 7.6823370462453611e-01 1.9710205023672339e-01
36 -9.1006885272139959e-01 2.2243300075122782e-01 -1.9589762228314500e-01
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38 -1.1292153420865634e+00 4.0635985553749920e-01 3.6653397360164197e-01
39 7.7368280707787718e-01 3.3584965342664047e-01 7.5797843838218371e-01
40 2.5675885918999680e-01 4.4146399818678894e-01 -7.5832679932908920e-01
34 9.0377460914505237e-01 2.3552141752345435e-03 -5.4249134913710195e-01
41 7.9683402196387781e-02 -5.0998040783871934e-01 -1.6942098992427415e-01
42 5.3489699626166898e-01 6.2583730851285024e-01 5.3150208371900720e-01
43 4.3150956143664604e-01 3.4250825988285294e-01 1.8713887101525389e-01
44 2.7168883603989724e-02 6.3755616007026894e-01 3.1020253558756594e-01
45 -1.0266429053965518e+00 1.6282994454776395e-01 2.4889701484354437e-01
46 1.6312811693107243e-01 -4.4541539004164986e-02 -1.6364110665168197e-01
47 -3.2467151696196184e-01 8.6794246035160338e-01 -1.8425592835579940e-01
48 -2.3621112329277294e-01 -1.1969456647848244e+00 5.3625977722340679e-01
59 -3.2367381008922569e-01 9.9079888938550253e-01 -1.1595418529236365e+00
20 8.1231821717085750e-01 2.8338281302863888e-01 2.3413423145833803e-01
49 -9.0057579467427185e-01 9.1799859977308063e-01 2.2038703217227917e-01
50 -1.3715616895198379e+00 -1.6292020343939573e-01 -1.9130780323660446e-02
51 -4.9091785462224702e-01 -1.7653059189178366e+00 -1.9135186975074114e-01
52 -6.0209469440153063e-01 -2.7450279959428697e-02 -9.4957073476771980e-01
@ -145,9 +144,10 @@ run_forces: ! |2
54 1.2671625051150670e-01 -4.6286116542115052e-01 -3.0047463370941307e-01
55 -1.7627349548864624e-01 5.2996202650720814e-01 -2.6201655394381895e-01
56 -1.0703773816343104e-01 -5.0757761020025316e-01 2.9114207851626195e-01
58 4.7688344146622963e-01 1.9738924583394712e-01 6.4289279657826992e-01
28 1.6455519331940571e-01 5.7894206248936431e-01 -1.1166986726492978e+00
57 -1.0905709388422054e-01 3.2808607558617775e-01 1.2346604726903815e-01
58 4.7688344146622963e-01 1.9738924583394712e-01 6.4289279657826992e-01
59 -3.2367381008922569e-01 9.9079888938550253e-01 -1.1595418529236365e+00
60 1.7321224005276470e-02 8.9299454909940190e-01 6.4704757395763857e-01
61 -1.4935302461803932e+00 -7.9239986965629849e-01 -4.4857034231877757e-01
62 -2.1277755172895357e-01 2.1138904089935556e-01 1.6557437926064877e-01
63 3.6167814594592884e-01 -7.6209767583855903e-01 6.3677139949544848e-01

76
unittest/force-styles/tests/mol-pair-coul_cut.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sun May 31 08:39:49 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:17 202
epsilon: 1e-13
prerequisites: ! |
atom full
@ -20,67 +20,67 @@ init_coul: -127.494586297384
init_stress: ! |-
-2.6824547034957277e+01 -4.3162775104089022e+01 -5.7507264158338124e+01 -8.2055093564543602e-01 -7.9072701063929465e+00 3.0552092014126533e+00
init_forces: ! |2
21 2.4909407783496178e+00 1.4847928289095484e+00 -1.0503546063193097e+01
22 1.4973505700836185e+00 1.0712683327319574e+00 6.7413935914321712e+00
23 -4.4865766347042468e+00 -3.8185091520236116e+00 4.2817682561025867e+00
19 1.6181330640335625e+00 -1.6591712461142003e+00 5.6543694708933723e+00
18 1.2747707302049942e+00 6.6751091235431907e+00 -9.9139029454048035e+00
20 -3.4516847879389365e+00 -3.1783992642977736e+00 4.2589367844805865e+00
28 4.8464204075747359e+00 -5.2910383050538492e+00 4.0808901405648896e+00
1 2.2407335289699457e+00 -5.8916421262140251e-02 4.2668639853362533e-01
2 3.0979928510686561e-01 -2.1737695778193569e+00 -1.8762407787145119e+00
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4 5.1555686582278520e-02 1.0144901459000669e-02 -3.0866112200648410e-01
5 -3.9871973553557233e-01 7.0523075214913145e-01 -7.8022318023030612e-02
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13 -3.8231563183336364e-01 -1.1565866576649098e-02 -8.7140102078706039e-03
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20 -3.4516847879389365e+00 -3.1783992642977736e+00 4.2589367844805865e+00
21 2.4909407783496178e+00 1.4847928289095484e+00 -1.0503546063193097e+01
22 1.4973505700836185e+00 1.0712683327319574e+00 6.7413935914321712e+00
23 -4.4865766347042468e+00 -3.8185091520236116e+00 4.2817682561025867e+00
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26 -2.0751789623087848e+00 -7.6352193307876766e+00 -4.5052467808202223e-01
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28 4.8464204075747359e+00 -5.2910383050538492e+00 4.0808901405648896e+00
29 -1.2636120082903082e+00 -6.1719354975176035e+00 9.2219267915908476e-01
run_vdwl: 0
run_coul: -133.983254381457
run_stress: ! |-
-2.9029228026762524e+01 -4.7573327487884960e+01 -5.7380698866809482e+01 -3.2224764165452648e+00 -8.3136462136537173e+00 3.8580823835036311e+00
run_forces: ! |2
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22 1.8345488139657191e+00 1.3197962019323795e+00 6.8642756779472611e+00
23 -4.9280367530555917e+00 -3.8625255031755548e+00 4.1807704011496369e+00
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20 -3.4192262498601749e+00 -3.0630648371509626e+00 3.7539121042840673e+00
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2 -3.4695487094418276e-02 -2.7916175085207686e+00 -1.6750910798407033e+00
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27 -3.0837921407193472e+00 1.1340403815376193e+01 -4.3006741216245246e+00
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28 5.4288186465120187e+00 -4.7839026582106792e+00 3.9346883086822206e+00
29 -1.3733091413909575e+00 -6.3164682974104238e+00 7.2301962628542193e-01
...

76
unittest/force-styles/tests/mol-pair-coul_debye.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sun May 31 08:42:58 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:17 202
epsilon: 5e-14
prerequisites: ! |
atom full
@ -20,67 +20,67 @@ init_coul: -26.0958890796496
init_stress: ! |-
-1.9717664878867801e+01 -1.8897629251703190e+01 -2.3301819302655669e+01 -5.9180580318294780e+00 -4.7032494573201973e+00 2.4875926300325673e+00
init_forces: ! |2
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22 2.0339268200811316e+00 1.1889108086319189e-01 5.0303379116035787e+00
23 -4.1179447944335124e+00 -2.7290767582823729e+00 2.4907223002455994e+00
19 2.4843780519609870e+00 1.1634786598648164e+00 4.3688516967971154e+00
18 3.3058320906605793e-01 2.2261211474917917e+00 -7.2945282107817038e+00
20 -2.9393650460841676e+00 -3.4269855062001668e+00 3.2048319905102440e+00
28 3.9278723048824835e+00 -2.8448931691021575e+00 2.9712370170163287e+00
1 1.5042512476598293e+00 6.9523173801636051e-01 -1.5333673942533079e+00
2 -1.2679976237167345e+00 -1.0904748779648203e+00 1.4014586033036163e+00
3 -9.5191886940724797e-03 -5.9356369251504934e-02 -1.4444283520324588e-02
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run_coul: -26.7363942698936
run_stress: ! |-
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29 -2.8186914446389726e+00 -4.7792450640775623e+00 -4.2982714154846891e-01
...

76
unittest/force-styles/tests/mol-pair-coul_dsf.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 2 Jun 2020
date_generated: Sun Jun 14 14:42:09 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:17 202
epsilon: 1e-12
prerequisites: ! |
atom full
@ -20,67 +20,67 @@ init_coul: -116.262344977046
init_stress: ! |-
-2.3416666017056318e+01 -4.4252820375731034e+01 -4.0981374031114207e+01 5.0914225713900896e+00 -6.2469377303827818e+00 1.0436683936455253e+01
init_forces: ! |2
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22 1.7853414317413769e+00 -7.3559799140614290e-01 6.1914854783708497e+00
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29 -1.7919023403128935e+00 -6.2865597340851354e+00 3.1996268167139896e-01
run_vdwl: 0
run_coul: -117.261868355649
run_stress: ! |-
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run_forces: ! |2
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29 -1.9020778645871468e+00 -6.4557026362164613e+00 1.5514591220109011e-01
...

76
unittest/force-styles/tests/mol-pair-coul_long.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sun May 31 08:40:05 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:17 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
@ -25,67 +25,67 @@ init_coul: 225.821815126925
init_stress: ! |-
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init_forces: ! |2
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run_stress: ! |-
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...

74
unittest/force-styles/tests/mol-pair-coul_long_cs.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 23:30:50 202
date_generated: Sun Jul 12 19:14:17 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
@ -24,67 +24,67 @@ init_coul: 225.8219568135
init_stress: ! |-
-2.2776030302342409e+01 -4.2843470334025362e+01 -3.8745929564195862e+01 4.4975575763288642e+00 -6.5239832891079610e+00 9.6798541916917582e+00
init_forces: ! |2
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run_vdwl: 0
run_coul: 224.909791595302
run_stress: ! |-
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run_forces: ! |2
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29 -2.0246277637314947e+00 -5.9843044278271638e+00 -3.2160124293355415e-02
...

70
unittest/force-styles/tests/mol-pair-coul_msm.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 16:44:56 202
date_generated: Sun Jul 12 19:14:17 202
epsilon: 5e-14
prerequisites: ! |
atom full
@ -25,67 +25,67 @@ init_coul: 114.131380823567
init_stress: ! |-
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init_forces: ! |2
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run_vdwl: 0
run_coul: 113.058275915621
run_stress: ! |-
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run_forces: ! |2
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2 -1.3947440143357007e-01 -3.1637607682942153e+00 -1.5506784217020082e+00
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20 -3.1041979248087230e+00 -4.4566393135574707e+00 4.2630597429452211e+00
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28 5.0074553141505680e+00 -5.2000177034736668e+00 4.0672947171032261e+00
29 -1.7828903002033130e+00 -6.8026684885446400e+00 3.3258711529258089e-01
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1 2.3257707680581112e+00 -3.0941336340598180e-01 6.5879977035669657e-01
5 -4.1240510929778024e-01 7.3494995912218164e-01 -1.3401800128741961e-01
25 3.7178613793477506e+00 -3.4866927689582266e+00 4.1071469225364883e+00
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26 -2.3505728478586123e+00 -7.6942427732895267e+00 1.0642773408897548e+00
...

76
unittest/force-styles/tests/mol-pair-coul_table.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sun May 31 08:40:30 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:17 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
@ -25,67 +25,67 @@ init_coul: 225.821851347828
init_stress: ! |-
-2.2776088097081114e+01 -4.2843500270844103e+01 -3.8745980554200742e+01 4.4975228729089247e+00 -6.5239915452582231e+00 9.6798563049241917e+00
init_forces: ! |2
21 1.9010208720148369e+00 4.3701001816603382e+00 -8.9045487434726223e+00
22 1.8130506201696550e+00 -5.6895435858608390e-01 5.9170433612084032e+00
23 -4.1219242817075692e+00 -3.3952406319854247e+00 3.4829764727518779e+00
19 1.9899046957759854e+00 -7.2113980321840221e-01 5.5206211267818270e+00
18 3.7308834534363217e-01 4.7998545466875546e+00 -7.8831661553139405e+00
20 -2.9126081441908114e+00 -3.9866879938580992e+00 4.1251132156507575e+00
28 4.3293131083893304e+00 -4.2323366966791456e+00 3.5451222799829045e+00
1 2.7149260066187284e+00 -3.8743098495482436e-01 3.1143939845389046e-01
2 -2.4234390177552789e-01 -2.8893823674956982e+00 -1.3219282964011827e+00
3 1.3693840824551225e-02 -8.3863392535088482e-02 1.5048490706573110e-02
4 -8.1190494033009791e-02 1.7944467657248005e-02 -2.4141693695142083e-01
5 -5.4055673061630127e-01 6.6377109682458368e-01 -6.9685968804334364e-02
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13 -7.3696518128351790e-02 -7.8947554004262527e-03 -1.7781287565396042e-01
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20 -2.9126081441908114e+00 -3.9866879938580992e+00 4.1251132156507575e+00
21 1.9010208720148369e+00 4.3701001816603382e+00 -8.9045487434726223e+00
22 1.8130506201696550e+00 -5.6895435858608390e-01 5.9170433612084032e+00
23 -4.1219242817075692e+00 -3.3952406319854247e+00 3.4829764727518779e+00
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25 3.0521074515380207e+00 -2.9340332700349823e+00 3.4109665361674937e+00
26 -2.0376432600133323e+00 -6.4756517309556108e+00 1.0099932408615777e+00
27 -2.0210549474475217e+00 1.0033083201709809e+01 -3.6787310703084639e+00
28 4.3293131083893304e+00 -4.2323366966791456e+00 3.5451222799829045e+00
29 -1.9216824153792407e+00 -5.8096124052291662e+00 1.1529707688447896e-01
run_vdwl: 0
run_coul: 224.909674746873
run_stress: ! |-
-2.4177666881877958e+01 -4.3228790522018691e+01 -3.8432649533450345e+01 3.8956934951377669e+00 -7.5417612031631780e+00 8.9949616983409637e+00
run_forces: ! |2
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22 2.1218560882030011e+00 -3.5562955290409215e-01 6.0768475618763729e+00
23 -4.5631498423843766e+00 -3.4639062038634814e+00 3.4347844323344709e+00
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18 -1.0336923121386729e-01 4.3012479468724809e+00 -7.6231504797701417e+00
20 -2.8494102074172507e+00 -3.8456729568700498e+00 3.6585485709006438e+00
28 4.6284575323495201e+00 -4.3315154570931655e+00 3.6242190376726811e+00
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2 -3.1547480426329355e-01 -2.9225847662330460e+00 -1.3102551200066217e+00
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4 -7.1953021353264410e-02 1.5676072135005360e-02 -2.4547708618355668e-01
5 -5.2622813207471753e-01 6.6333560822006121e-01 -7.3638828419772484e-02
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7 -4.3961934648836319e-02 8.7400151328539466e-01 3.7021894600221033e+00
8 -1.4843945950999273e+00 4.4911182344511849e+00 2.3473597771083714e+00
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11 -8.9962120592844896e-01 1.0300990833439330e+00 -5.4674543794192032e-01
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13 -8.2902416598215109e-02 -1.8154039205488810e-02 -1.7588986523465394e-01
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7 -4.3961934648836319e-02 8.7400151328539466e-01 3.7021894600221033e+00
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13 -8.2902416598215109e-02 -1.8154039205488810e-02 -1.7588986523465394e-01
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1 2.7109644180849042e+00 -3.6201563109056334e-01 3.0781678571659954e-01
27 -2.2318809914189890e+00 1.0309673624043880e+01 -3.6137307294402792e+00
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20 -2.8494102074172507e+00 -3.8456729568700498e+00 3.6585485709006438e+00
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22 2.1218560882030011e+00 -3.5562955290409215e-01 6.0768475618763729e+00
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28 4.6284575323495201e+00 -4.3315154570931655e+00 3.6242190376726811e+00
29 -2.0246384634318173e+00 -5.9843207630072062e+00 -3.2161635148851002e-02
...

74
unittest/force-styles/tests/mol-pair-coul_table_cs.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 23:30:50 202
date_generated: Sun Jul 12 19:14:17 202
epsilon: 7.5e-14
prerequisites: ! |
atom full
@ -24,67 +24,67 @@ init_coul: 225.821984927182
init_stress: ! |-
-2.2776002872387920e+01 -4.2843445060892144e+01 -3.8745910045204191e+01 4.4975604666991176e+00 -6.5239626917158073e+00 9.6798538936277261e+00
init_forces: ! |2
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run_stress: ! |-
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29 -2.0246234286839222e+00 -5.9843032307841364e+00 -3.2157586641189964e-02
...

76
unittest/force-styles/tests/mol-pair-coul_wolf.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sun May 31 09:23:33 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:17 202
epsilon: 5e-13
prerequisites: ! |
atom full
@ -19,67 +19,67 @@ init_coul: -115.714526063965
init_stress: ! |-
-2.3416595596547022e+01 -4.4252787696446617e+01 -4.0981314239288494e+01 5.0914497780301016e+00 -6.2469109919454260e+00 1.0436684921508713e+01
init_forces: ! |2
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22 1.7853319018737948e+00 -7.3560052485583416e-01 6.1914724533310954e+00
23 -4.1653937176448439e+00 -3.6136153156098403e+00 3.7414627253352979e+00
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20 -2.9948854058759431e+00 -4.2795408610374466e+00 4.4740102272852482e+00
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run_vdwl: 0
run_coul: -116.71802082193
run_stress: ! |-
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run_forces: ! |2
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28 4.8077085609858141e+00 -4.7963819555676261e+00 3.8416447791070776e+00
29 -1.9020668987159577e+00 -6.4556907392026206e+00 1.5514945778221004e-01
...

74
unittest/force-styles/tests/mol-pair-coul_wolf_cs.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jun 2020
date_generated: Sat Jul 4 23:30:50 202
date_generated: Sun Jul 12 19:14:17 202
epsilon: 5e-13
prerequisites: ! |
atom full
@ -19,67 +19,67 @@ init_coul: -115.714526063965
init_stress: ! |-
-2.3416595596547022e+01 -4.4252787696446617e+01 -4.0981314239288494e+01 5.0914497780301016e+00 -6.2469109919454260e+00 1.0436684921508713e+01
init_forces: ! |2
21 1.9112435015929843e+00 4.8417348779279648e+00 -9.3759522910471844e+00
22 1.7853319018737948e+00 -7.3560052485583416e-01 6.1914724533310954e+00
23 -4.1653937176448439e+00 -3.6136153156098403e+00 3.7414627253352979e+00
19 1.9223425539351890e+00 -1.0874851543897885e+00 5.9213880762768039e+00
18 5.6629318148661112e-01 5.5114612040011668e+00 -8.5038363934309587e+00
20 -2.9948854058759431e+00 -4.2795408610374466e+00 4.4740102272852482e+00
28 4.4993726667977505e+00 -4.6997287550738651e+00 3.7669799595142255e+00
1 2.5252309084172211e+00 -3.7481986034257825e-01 5.3263335788266863e-01
2 -1.4002378760474032e-01 -3.0237031006665815e+00 -1.4873582787723174e+00
3 1.1434624090020194e-03 -8.8562782685420685e-02 3.0402679184736804e-02
4 -2.5219508114027962e-02 3.0310005669422588e-02 -2.9769471116771584e-01
5 -4.8954268445042148e-01 7.0567113652284441e-01 -1.0180384209399529e-01
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8 -1.6279293066001943e+00 4.2103874675005155e+00 2.7079618498011793e+00
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6 1.7378140542159675e+00 -3.6599205595923792e+00 -3.0956269427019958e+00
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8 -1.6279293066001943e+00 4.2103874675005155e+00 2.7079618498011793e+00
9 1.7272355952635525e+00 -5.6447358806408108e+00 1.3872723339190312e+00
16 -7.8395162694868326e-01 -3.8508426817838448e-01 2.0787806339840498e+00
17 -2.4462793635450022e+00 6.0431697040872390e+00 -7.0212700907570342e+00
5 -4.8954268445042148e-01 7.0567113652284441e-01 -1.0180384209399529e-01
13 -1.1409078924532294e-01 4.6160430769510798e-02 -2.0281260582592886e-01
2 -1.4002378760474032e-01 -3.0237031006665815e+00 -1.4873582787723174e+00
1 2.5252309084172211e+00 -3.7481986034257825e-01 5.3263335788266863e-01
27 -2.3002585022461259e+00 1.0948934475155648e+01 -4.0945237842367632e+00
29 -1.7918917681043876e+00 -6.2865484492348012e+00 3.1996589863779817e-01
18 5.6629318148661112e-01 5.5114612040011668e+00 -8.5038363934309587e+00
19 1.9223425539351890e+00 -1.0874851543897885e+00 5.9213880762768039e+00
20 -2.9948854058759431e+00 -4.2795408610374466e+00 4.4740102272852482e+00
21 1.9112435015929843e+00 4.8417348779279648e+00 -9.3759522910471844e+00
22 1.7853319018737948e+00 -7.3560052485583416e-01 6.1914724533310954e+00
23 -4.1653937176448439e+00 -3.6136153156098403e+00 3.7414627253352979e+00
24 -1.6528925801185004e+00 1.0024300984753523e+01 -5.3938595359487440e+00
25 3.1365451436229903e+00 -3.3071655281598691e+00 3.5918668037720147e+00
26 -2.0441080320328044e+00 -6.9490957133144571e+00 1.1823314230112207e+00
27 -2.3002585022461259e+00 1.0948934475155648e+01 -4.0945237842367632e+00
28 4.4993726667977505e+00 -4.6997287550738651e+00 3.7669799595142255e+00
29 -1.7918917681043876e+00 -6.2865484492348012e+00 3.1996589863779817e-01
run_vdwl: 0
run_coul: -116.71802082193
run_stress: ! |-
-2.4835363775665854e+01 -4.4541474310543748e+01 -4.0539113771971820e+01 4.4719161213604117e+00 -7.2757660582635388e+00 9.6680948137112992e+00
run_forces: ! |2
21 2.0495665906126987e+00 4.6441160885790538e+00 -9.4697190095723265e+00
22 2.1031441705947640e+00 -5.0227727391775001e-01 6.3379615662525399e+00
23 -4.6112387473570271e+00 -3.6693454202882467e+00 3.6768950684426365e+00
19 2.3419751693240562e+00 -7.3442896062841045e-01 6.0993929162842093e+00
18 1.1361430692220097e-01 5.0270678285625703e+00 -8.2174116527091314e+00
20 -2.9518202542241632e+00 -4.1534867741629560e+00 3.9962590196433561e+00
28 4.8077085609858141e+00 -4.7963819555676261e+00 3.8416447791070776e+00
1 2.5264709462229580e+00 -3.5349624989409451e-01 5.2968707966332063e-01
2 -2.1644503540213622e-01 -3.0493980950234292e+00 -1.4761795027065561e+00
3 7.8662307249288688e-05 -9.0782707866260720e-02 2.8647427052925105e-02
4 -1.5581725903996060e-02 2.7348972550788296e-02 -3.0157299144931854e-01
5 -4.7638641996990144e-01 7.0484709221202535e-01 -1.0673581876119338e-01
6 1.6933615277685805e+00 -3.6363966212223238e+00 -2.9943312397967108e+00
7 -2.0589965854398640e-01 6.8253754850272963e-01 4.0359888564617492e+00
8 -1.5353784477358678e+00 4.1710449220763124e+00 2.6914984183951272e+00
9 1.7088024044852790e+00 -5.7243484246895990e+00 1.4839287495158691e+00
10 -2.6316758590971912e-01 3.9688997260182618e-01 -2.7650670411410727e-01
11 -9.3411998640142624e-01 1.1019023500184586e+00 -6.0367081301819114e-01
12 3.0199261242397877e+00 -6.8575414927573008e-01 1.5805474097616101e+00
13 -1.2328424351207645e-01 3.6130220893863113e-02 -2.0249629480781231e-01
14 -1.1276383894807320e+00 4.3647122449185954e-01 -1.1549649379142429e-01
3 7.8662307249288688e-05 -9.0782707866260720e-02 2.8647427052925105e-02
6 1.6933615277685805e+00 -3.6363966212223238e+00 -2.9943312397967108e+00
7 -2.0589965854398640e-01 6.8253754850272963e-01 4.0359888564617492e+00
15 3.1919482477018180e-01 -1.7075468040744196e-01 -1.0791965480316745e+00
8 -1.5353784477358678e+00 4.1710449220763124e+00 2.6914984183951272e+00
9 1.7088024044852790e+00 -5.7243484246895990e+00 1.4839287495158691e+00
16 -7.9425478786572790e-01 -3.9123456725839634e-01 2.1007508866438482e+00
17 -2.4727245471287915e+00 6.1784837273567002e+00 -7.1232353533540893e+00
5 -4.7638641996990144e-01 7.0484709221202535e-01 -1.0673581876119338e-01
13 -1.2328424351207645e-01 3.6130220893863113e-02 -2.0249629480781231e-01
2 -2.1644503540213622e-01 -3.0493980950234292e+00 -1.4761795027065561e+00
1 2.5264709462229580e+00 -3.5349624989409451e-01 5.2968707966332063e-01
27 -2.5160721548806420e+00 1.1212536958850635e+01 -4.0078254654596908e+00
29 -1.9020668987159577e+00 -6.4556907392026206e+00 1.5514945778221004e-01
18 1.1361430692220097e-01 5.0270678285625703e+00 -8.2174116527091314e+00
19 2.3419751693240562e+00 -7.3442896062841045e-01 6.0993929162842093e+00
20 -2.9518202542241632e+00 -4.1534867741629560e+00 3.9962590196433561e+00
21 2.0495665906126987e+00 4.6441160885790538e+00 -9.4697190095723265e+00
22 2.1031441705947640e+00 -5.0227727391775001e-01 6.3379615662525399e+00
23 -4.6112387473570271e+00 -3.6693454202882467e+00 3.6768950684426365e+00
24 -1.8961469671260887e+00 1.0361917724880996e+01 -5.6412693313741427e+00
25 3.6317176164293778e+00 -3.2477856843784463e+00 4.0176574036198609e+00
26 -2.2733350545047011e+00 -7.3197323277944895e+00 1.0396381803200354e+00
27 -2.5160721548806420e+00 1.1212536958850635e+01 -4.0078254654596908e+00
28 4.8077085609858141e+00 -4.7963819555676261e+00 3.8416447791070776e+00
29 -1.9020668987159577e+00 -6.4556907392026206e+00 1.5514945778221004e-01
...

79
unittest/force-styles/tests/mol-pair-hybrid-overlay.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 5 May 2020
date_generated: Fri May 15 19:08:06 202
epsilon: 5.0e-14
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:17 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair lj/cut
@ -28,73 +28,74 @@ pair_coeff: ! |
4 5 lj/cut 0.015 3.1 8
5 5 lj/cut 0.015 3.1 8
* * coul/cut
extract: ! ""
natoms: 29
init_vdwl: 749.237031537357
init_coul: -127.494586297384
init_stress: ! |2-
2.1525607963688685e+03 2.1557327421151899e+03 4.6078904881742919e+03 -7.6038602729615206e+02 1.6844266627640316e+01 6.6957549356541904e+02
init_forces: ! |2
21 -6.9075184494915916e+01 -8.0130885501011278e+01 2.1539206802020570e+02
22 -1.0659100672969126e+02 -2.5122518903211912e+01 -1.6283765584018167e+02
23 1.7515797811309091e+02 1.0400246780074602e+02 -5.2024018223038112e+01
19 1.6184514948299680e+00 -1.6594104323923884e+00 5.6561121961572223e+00
18 1.2559081069243214e+00 6.6417071126352401e+00 -9.8829024661057083e+00
20 -3.4526823962510336e+00 -3.1794201827804485e+00 4.2593058942069533e+00
28 -1.7556665080686602e+02 7.2243004627719102e+01 -1.1798867746650107e+02
1 -2.1092656751925425e+01 2.6988675971196511e+02 3.3315496490210148e+02
2 1.5859534558925552e+02 1.2807631885753918e+02 -1.8817306436807144e+02
3 -1.3530454720678361e+02 -3.8712939850050407e+02 -1.4565941679363837e+02
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5 -2.9163954623584245e+00 -3.3469203159528891e+00 1.2074681739853981e+01
6 -8.2989063447195736e+02 9.6019318342576571e+02 1.1479359629470548e+03
7 5.7874538635311936e+01 -3.3533985555183068e+02 -1.7140659049826711e+03
8 1.4280513303191131e+02 -1.0509295075299345e+02 4.0233495763755388e+02
9 8.0984846358566287e+01 7.9600519879262990e+01 3.5197302607961126e+02
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8 1.4280513303191131e+02 -1.0509295075299345e+02 4.0233495763755388e+02
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28 -1.7556665080686602e+02 7.2243004627719102e+01 -1.1798867746650107e+02
29 1.2734696054095977e+02 1.4335517724642804e+02 3.2138218235426962e+01
run_vdwl: 147.040065814649
run_coul: -127.747672342407
run_stress: ! |2-
6.0353509820250508e+02 6.2447471116277541e+02 4.3791294157096706e+02 -3.1645318541172105e+02 -3.0029798575498035e+01 1.2366108597811234e+02
run_forces: ! |2
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20 -3.2420367329211275e+00 -3.2567434492056524e+00 3.4326643925936779e+00
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3 -2.4593633701115834e+02 1.0324846670571520e+02 8.5001166000982366e+01
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6 1.1566131521214062e+02 -9.9315663534270840e+01 -1.4165902676145916e+02
7 4.0530505100252476e+00 -1.0452547067632675e+01 -4.1479272246007291e+01
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27 1.4388299191593470e+00 -3.2689051660410506e+01 9.3413587271242218e+00
28 -2.3474877047306364e+01 8.9025648931823174e+00 -1.5678531186995576e+01
29 2.3348257665117334e+01 2.4017147271469948e+01 6.6807468981591338e+00
...

79
unittest/force-styles/tests/mol-pair-hybrid.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 5 May 2020
date_generated: Fri May 15 19:08:06 202
epsilon: 5.0e-14
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:17 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair lj/cut
@ -25,73 +25,74 @@ pair_coeff: ! |
4 4 lj/cut 2 0.015 3.1 8
4 5 lj/cut 2 0.015 3.1 8
5 5 lj/cut 2 0.015 3.1 8
extract: ! ""
natoms: 29
init_vdwl: 749.237031537357
init_coul: 0
init_stress: ! |2-
2.1793853434038251e+03 2.1988955172192786e+03 4.6653977523326275e+03 -7.5956547636050641e+02 2.4751536734034119e+01 6.6652028436400667e+02
init_forces: ! |2
21 -7.1566125273265527e+01 -8.1615678329920812e+01 2.2589561408339878e+02
22 -1.0808835729977487e+02 -2.6193787235943859e+01 -1.6957904943161384e+02
23 1.7964455474779510e+02 1.0782097695276961e+02 -5.6305786479140700e+01
19 3.1843079640570080e-04 -2.3918627818763423e-04 1.7427252638513441e-03
18 -1.8862623280672657e-02 -3.3402010907951640e-02 3.1000479299095243e-02
20 -9.9760831209706009e-04 -1.0209184826753088e-03 3.6910972636601454e-04
28 -1.8041307121444072e+02 7.7534042932772934e+01 -1.2206956760706599e+02
1 -2.3333390280895383e+01 2.6994567613322732e+02 3.3272827850356794e+02
2 1.5828554630414868e+02 1.3025008843535846e+02 -1.8629682358935690e+02
3 -1.3528903738169089e+02 -3.8704313358320059e+02 -1.4568978437133126e+02
4 -7.8711096705893420e+00 2.1350518625373542e+00 -5.5954532185548151e+00
5 -2.5176757268228527e+00 -4.0521510681020221e+00 1.2152704057877008e+01
6 -8.3190662465252262e+02 9.6394149462625705e+02 1.1509093566509250e+03
7 5.8203388932513640e+01 -3.3608997951626816e+02 -1.7179617996573054e+03
8 1.4451392284291583e+02 -1.0927475861089046e+02 3.9990593492420493e+02
9 7.9156945283097571e+01 8.5273009783986680e+01 3.5032175698445252e+02
10 5.3118875219105416e+02 -6.1040990859419469e+02 -1.8355872642619312e+02
11 -2.3530157267965532e+00 -5.9077640073819744e+00 -9.6590723955414326e+00
12 1.7527155146800411e+01 1.0633119523437488e+01 -7.9254398064483143e+00
13 8.0986409579532861e+00 -3.2098088264781510e+00 -1.4896399843793828e-01
14 -3.3852721292265100e+00 6.8636181241903504e-01 -8.7507190862499726e+00
3 -1.3528903738169089e+02 -3.8704313358320059e+02 -1.4568978437133126e+02
6 -8.3190662465252262e+02 9.6394149462625705e+02 1.1509093566509250e+03
7 5.8203388932513640e+01 -3.3608997951626816e+02 -1.7179617996573054e+03
15 -2.0454999188605286e-01 8.4846165523049883e+00 3.0131615419406708e+00
8 1.4451392284291583e+02 -1.0927475861089046e+02 3.9990593492420493e+02
9 7.9156945283097571e+01 8.5273009783986680e+01 3.5032175698445252e+02
16 4.6326310311812085e+02 -3.3087715736498177e+02 -1.1893024561782547e+03
17 -4.5334300923766710e+02 3.1554283255882558e+02 1.2058417793481196e+03
5 -2.5176757268228527e+00 -4.0521510681020221e+00 1.2152704057877008e+01
13 8.0986409579532861e+00 -3.2098088264781510e+00 -1.4896399843793828e-01
2 1.5828554630414868e+02 1.3025008843535846e+02 -1.8629682358935690e+02
1 -2.3333390280895383e+01 2.6994567613322732e+02 3.3272827850356794e+02
27 5.1810388677546058e+01 -2.2705458321213791e+02 9.0849111082069683e+01
29 1.2861057254925004e+02 1.4952711274394565e+02 3.1216025556267869e+01
18 -1.8862623280672657e-02 -3.3402010907951640e-02 3.1000479299095243e-02
19 3.1843079640570080e-04 -2.3918627818763423e-04 1.7427252638513441e-03
20 -9.9760831209706009e-04 -1.0209184826753088e-03 3.6910972636601454e-04
21 -7.1566125273265527e+01 -8.1615678329920812e+01 2.2589561408339878e+02
22 -1.0808835729977487e+02 -2.6193787235943859e+01 -1.6957904943161384e+02
23 1.7964455474779510e+02 1.0782097695276961e+02 -5.6305786479140700e+01
24 3.6591406576585001e+01 -2.1181587621785556e+02 1.1218301872572404e+02
25 -1.4851489147738829e+02 2.3907118122949107e+01 -1.2485634873166315e+02
26 1.1191129453598201e+02 1.8789774664223359e+02 1.2650137204319886e+01
27 5.1810388677546058e+01 -2.2705458321213791e+02 9.0849111082069683e+01
28 -1.8041307121444072e+02 7.7534042932772934e+01 -1.2206956760706599e+02
29 1.2861057254925004e+02 1.4952711274394565e+02 3.1216025556267869e+01
run_vdwl: 146.141836987454
run_coul: 0
run_stress: ! |2-
6.2607988552877578e+02 6.7186280241273096e+02 4.8484819691920609e+02 -3.1994902849391821e+02 -2.8454539240635299e+01 1.2292176520346769e+02
run_forces: ! |2
21 -9.9360372198460070e+00 -1.2017932968052305e+01 3.8871041034331796e+01
22 -1.8317762813232619e+01 -4.4399941394322759e+00 -2.9440618398390594e+01
23 2.8242493946263711e+01 1.6470734211867914e+01 -9.4179972623790267e+00
19 2.5526682113820960e-04 -2.4264461640287623e-04 1.6746264185020616e-03
18 -1.8062194307514216e-02 -3.1579322126553462e-02 2.9610641532920361e-02
20 -8.8300470711392097e-04 -9.1308556306666610e-04 3.5978614842012722e-04
28 -2.5472496456851680e+01 1.1754691498741272e+01 -1.7174782055443067e+01
1 1.2964030026503499e+01 8.0892417983392860e+01 6.0323171805698586e+01
2 1.8550226578809266e+01 1.4016238769007140e+01 -2.2757523569074309e+01
3 -2.4823726947100783e+02 1.0508771501194346e+02 8.6172357110011120e+01
4 -8.6006925534652421e+00 3.1744203980427432e+00 -6.2092172202266447e+00
5 -1.7308376123887230e+00 -2.5575751550228349e+00 1.0273464025428190e+01
6 1.1683391960947706e+02 -9.8726695183085397e+01 -1.4208735499091139e+02
7 3.8041613300899502e+00 -1.0704960296538383e+01 -4.2399902752909654e+01
8 -1.9935814763091376e+01 1.9886801199499324e+01 5.5348117494317826e+01
9 1.1205804510458954e+01 1.3198927444631410e+01 4.9879829976468997e+01
10 6.4812484185184985e+01 -7.6374994239094534e+01 -7.5660079469021809e+01
11 -6.2988689622844021e+00 -8.0952569922471049e+00 -1.6391410763300943e+01
12 1.4369424941840268e+01 1.2193286907138495e+01 -8.2527851277097728e+00
13 7.3377072945505901e+00 -2.7955027633737624e+00 -1.0299065873202272e-01
14 -2.7952431412531218e+00 4.3888485932889676e-01 -7.1101001485813109e+00
3 -2.4823726947100783e+02 1.0508771501194346e+02 8.6172357110011120e+01
6 1.1683391960947706e+02 -9.8726695183085397e+01 -1.4208735499091139e+02
7 3.8041613300899502e+00 -1.0704960296538383e+01 -4.2399902752909654e+01
15 -3.9779897784867790e-01 8.1106017381646627e+00 3.0711122407595379e+00
8 -1.9935814763091376e+01 1.9886801199499324e+01 5.5348117494317826e+01
9 1.1205804510458954e+01 1.3198927444631410e+01 4.9879829976468997e+01
16 5.2787469038597280e+01 -6.7733534943232669e+01 1.5088280949220392e+01
17 -1.4633179608614546e+01 1.0014131160474449e+01 4.0800233262287627e+01
5 -1.7308376123887230e+00 -2.5575751550228349e+00 1.0273464025428190e+01
13 7.3377072945505901e+00 -2.7955027633737624e+00 -1.0299065873202272e-01
2 1.8550226578809266e+01 1.4016238769007140e+01 -2.2757523569074309e+01
1 1.2964030026503499e+01 8.0892417983392860e+01 6.0323171805698586e+01
27 3.4725392000145359e+00 -3.8995311241163883e+01 1.1703192201614458e+01
29 2.2007778142526295e+01 2.7247233468088044e+01 5.4673570898110109e+00
18 -1.8062194307514216e-02 -3.1579322126553462e-02 2.9610641532920361e-02
19 2.5526682113820960e-04 -2.4264461640287623e-04 1.6746264185020616e-03
20 -8.8300470711392097e-04 -9.1308556306666610e-04 3.5978614842012722e-04
21 -9.9360372198460070e+00 -1.2017932968052305e+01 3.8871041034331796e+01
22 -1.8317762813232619e+01 -4.4399941394322759e+00 -2.9440618398390594e+01
23 2.8242493946263711e+01 1.6470734211867914e+01 -9.4179972623790267e+00
24 1.2413322573750337e+01 -3.6423454531495011e+01 2.3794740530518389e+01
25 -3.0031409430564317e+01 5.3796477034973407e+00 -2.5778433763492661e+01
26 1.7604739564575269e+01 3.1032215151226218e+01 1.9586534056054055e+00
27 3.4725392000145359e+00 -3.8995311241163883e+01 1.1703192201614458e+01
28 -2.5472496456851680e+01 1.1754691498741272e+01 -1.7174782055443067e+01
29 2.2007778142526295e+01 2.7247233468088044e+01 5.4673570898110109e+00
...

76
unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sun May 31 07:00:34 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:17 202
epsilon: 5e-14
prerequisites: ! |
atom full
@ -29,67 +29,67 @@ init_coul: -108.290049382542
init_stress: ! |2-
2.1552748494143407e+03 2.1550005644561579e+03 4.6251072425283146e+03 -7.5355306177303589e+02 1.7781989272135156e+01 6.7159660215275790e+02
init_forces: ! |2
21 -6.9215659554334977e+01 -7.7511296769634924e+01 2.1556953523528469e+02
22 -1.0638952742066191e+02 -2.6283851501000882e+01 -1.6297707293107939e+02
23 1.7499714615776676e+02 1.0435244761316835e+02 -5.2085875675213906e+01
19 1.5894450913192535e+00 -1.2216531487180577e+00 5.9292303318070694e+00
18 1.3184349465530689e+00 6.3735815596750731e+00 -9.7008446253827323e+00
20 -3.1781210197634144e+00 -4.1931981403749168e+00 4.5899298761921337e+00
28 -1.7529971979703151e+02 7.2819913213128288e+01 -1.1821539358587464e+02
1 -2.1240680858757980e+01 2.6924580497776242e+02 3.3337391183700015e+02
2 1.5827038431198102e+02 1.2721684776983366e+02 -1.8783882959309096e+02
3 -1.3530454726581058e+02 -3.8712939842519984e+02 -1.4565941668340852e+02
4 -7.8195539839911401e+00 2.1451967639942007e+00 -5.9041143405357257e+00
5 -2.9163954622631838e+00 -3.3469203159121546e+00 1.2074681739960770e+01
6 -8.2984577531766411e+02 9.6016197551913990e+02 1.1479153327706340e+03
7 5.7788588170532613e+01 -3.3549431774645046e+02 -1.7142845390566251e+03
8 1.4280513665193016e+02 -1.0509295266700725e+02 4.0233496556664352e+02
9 8.0984846358577755e+01 7.9600519879362793e+01 3.5197302607973376e+02
10 5.3089511229362836e+02 -6.0998478570024906e+02 -1.8376190076903140e+02
11 -3.3238590733045958e+00 -4.6632932793876298e+00 -1.0104878957733527e+01
12 2.0850417000995467e+01 9.8416435502946538e+00 -6.6215990494256651e+00
13 8.0016598659460936e+00 -3.0546793164389308e+00 -3.3337320829396411e-01
14 -4.5400612278646033e+00 1.2559013087392419e+00 -8.8240067209825384e+00
3 -1.3530454726581058e+02 -3.8712939842519984e+02 -1.4565941668340852e+02
6 -8.2984577531766411e+02 9.6016197551913990e+02 1.1479153327706340e+03
7 5.7788588170532613e+01 -3.3549431774645046e+02 -1.7142845390566251e+03
15 9.5433608174047738e-02 8.4272717006361813e+00 1.9677911562566046e+00
8 1.4280513665193016e+02 -1.0509295266700725e+02 4.0233496556664352e+02
9 8.0984846358577755e+01 7.9600519879362793e+01 3.5197302607973376e+02
16 4.6221420999065413e+02 -3.3099602775272331e+02 -1.1865840863579310e+03
17 -4.5573955013300304e+02 3.2078047806044873e+02 1.1988141080187684e+03
5 -2.9163954622631838e+00 -3.3469203159121546e+00 1.2074681739960770e+01
13 8.0016598659460936e+00 -3.0546793164389308e+00 -3.3337320829396411e-01
2 1.5827038431198102e+02 1.2721684776983366e+02 -1.8783882959309096e+02
1 -2.1240680858757980e+01 2.6924580497776242e+02 3.3337391183700015e+02
27 4.8640279708056994e+01 -2.1561983683662956e+02 8.6562127166872585e+01
29 1.2695492725304132e+02 1.4275558335476956e+02 3.1862100795322899e+01
18 1.3184349465530689e+00 6.3735815596750731e+00 -9.7008446253827323e+00
19 1.5894450913192535e+00 -1.2216531487180577e+00 5.9292303318070694e+00
20 -3.1781210197634144e+00 -4.1931981403749168e+00 4.5899298761921337e+00
21 -6.9215659554334977e+01 -7.7511296769634924e+01 2.1556953523528469e+02
22 -1.0638952742066191e+02 -2.6283851501000882e+01 -1.6297707293107939e+02
23 1.7499714615776676e+02 1.0435244761316835e+02 -5.2085875675213906e+01
24 3.4728879106050677e+01 -2.0074694112915739e+02 1.0772664689648188e+02
25 -1.4504060216431449e+02 2.0519799674986409e+01 -1.2092036015869704e+02
26 1.0971915276355787e+02 1.7984218778294471e+02 1.3122904242347737e+01
27 4.8640279708056994e+01 -2.1561983683662956e+02 8.6562127166872585e+01
28 -1.7529971979703151e+02 7.2819913213128288e+01 -1.1821539358587464e+02
29 1.2695492725304132e+02 1.4275558335476956e+02 3.1862100795322899e+01
run_vdwl: 147.093316474173
run_coul: -107.524969350146
run_stress: ! |2-
6.0472332225507603e+02 6.2463969247134105e+02 4.5741207137765275e+02 -3.0627232158543762e+02 -2.7631939280649636e+01 1.2428442807824517e+02
run_forces: ! |2
21 -9.3003291331577795e+00 -9.6822986660208343e+00 3.4277203700006737e+01
22 -1.8329208228009360e+01 -4.5888824563098920e+00 -2.6511148603829110e+01
23 2.6346728063663672e+01 1.5314687679470973e+01 -6.7501977929722372e+00
19 2.0647896414171742e+00 -1.5556537241026003e+00 5.5885212803724897e+00
18 2.1986146849403945e-01 6.8671611727164033e+00 -7.9750636703699733e+00
20 -2.9230798260818687e+00 -4.1244209312568048e+00 3.6680088697049955e+00
28 -2.3520067548049180e+01 8.8522154443479000e+00 -1.5689255008528605e+01
1 1.4636338810557943e+01 7.8990458314634267e+01 6.1789901857107964e+01
2 1.9596523819358236e+01 1.1985525298296235e+01 -2.5456573485255888e+01
3 -2.4588954504898194e+02 1.0308552180775459e+02 8.4912716776967457e+01
4 -8.7492624335406699e+00 3.2826631075397446e+00 -6.5530012808136524e+00
5 -2.2205594234764581e+00 -1.8705837362033275e+00 1.0433242794492402e+01
6 1.1602242588833293e+02 -9.9552264174228881e+01 -1.4186759924970184e+02
7 3.8275727512770570e+00 -1.0853934518612219e+01 -4.2038279638487246e+01
8 -2.0150689801534561e+01 2.2723171225506540e+01 5.6642967537413689e+01
9 1.3841301917937191e+01 6.0237347868762061e+00 5.3329583985487822e+01
10 6.4055450449424782e+01 -7.5496465283188272e+01 -7.5489860332608316e+01
11 -7.4130440356840985e+00 -6.6937891913421410e+00 -1.7014153263261896e+01
12 1.7821631230632654e+01 1.1382447581980387e+01 -6.7969595154856197e+00
13 7.2932462432164762e+00 -2.5788840148322767e+00 -4.0802163537404046e-01
14 -4.3204846149013187e+00 1.0478084602870137e+00 -7.1171742014134152e+00
3 -2.4588954504898194e+02 1.0308552180775459e+02 8.4912716776967457e+01
6 1.1602242588833293e+02 -9.9552264174228881e+01 -1.4186759924970184e+02
7 3.8275727512770570e+00 -1.0853934518612219e+01 -4.2038279638487246e+01
15 -2.8414418953697973e-01 7.8457859458507464e+00 1.9572322988113258e+00
8 -2.0150689801534561e+01 2.2723171225506540e+01 5.6642967537413689e+01
9 1.3841301917937191e+01 6.0237347868762061e+00 5.3329583985487822e+01
16 5.2329317954186322e+01 -6.7940112521041129e+01 1.4734318140161111e+01
17 -1.8341586203566280e+01 1.6730172621870182e+01 3.6803795955644276e+01
5 -2.2205594234764581e+00 -1.8705837362033275e+00 1.0433242794492402e+01
13 7.2932462432164762e+00 -2.5788840148322767e+00 -4.0802163537404046e-01
2 1.9596523819358236e+01 1.1985525298296235e+01 -2.5456573485255888e+01
1 1.4636338810557943e+01 7.8990458314634267e+01 6.1789901857107964e+01
27 1.0692276933883669e+00 -3.2307802023951083e+01 9.3915720813866859e+00
29 2.3205061788410958e+01 2.3804153529019295e+01 6.4423345233716729e+00
18 2.1986146849403945e-01 6.8671611727164033e+00 -7.9750636703699733e+00
19 2.0647896414171742e+00 -1.5556537241026003e+00 5.5885212803724897e+00
20 -2.9230798260818687e+00 -4.1244209312568048e+00 3.6680088697049955e+00
21 -9.3003291331577795e+00 -9.6822986660208343e+00 3.4277203700006737e+01
22 -1.8329208228009360e+01 -4.5888824563098920e+00 -2.6511148603829110e+01
23 2.6346728063663672e+01 1.5314687679470973e+01 -6.7501977929722372e+00
24 1.0942430665048066e+01 -3.0736153016320571e+01 2.1488996555482899e+01
25 -2.9421179405231840e+01 3.0744344987550472e+00 -2.4385440714087167e+01
26 1.7591271506406482e+01 2.6971302782504505e+01 2.5923320357775061e+00
27 1.0692276933883669e+00 -3.2307802023951083e+01 9.3915720813866859e+00
28 -2.3520067548049180e+01 8.8522154443479000e+00 -1.5689255008528605e+01
29 2.3205061788410958e+01 2.3804153529019295e+01 6.4423345233716729e+00
...

76
unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm_implicit.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 5 May 2020
date_generated: Sun May 31 07:05:48 202
lammps_version: 30 Jun 2020
date_generated: Sun Jul 12 19:14:17 202
epsilon: 2e-13
prerequisites: ! |
atom full
@ -29,67 +29,67 @@ init_coul: -106.563707887087
init_stress: ! |2-
2.1132972930752935e+03 2.1373125533614921e+03 4.5481605230749637e+03 -7.8484201108008779e+02 9.7286425981734648e-01 6.6737572817429782e+02
init_forces: ! |2
21 -6.5360091501238529e+01 -7.8278928040812147e+01 2.0134614505577542e+02
22 -1.0152213483732581e+02 -2.3162061431317746e+01 -1.5307201788815834e+02
23 1.6675056301137354e+02 9.9022761747879841e+01 -4.8209278385746558e+01
19 7.6665737247785692e+00 1.6144632771629746e+00 1.5360946168966191e+01
18 1.6591716802566787e+00 8.8702196957738746e+00 -2.3611011954169133e+01
20 -9.4497642489124143e+00 -8.9840525627463421e+00 1.1764967605257389e+01
28 -1.6662994528688827e+02 6.9019404330712874e+01 -1.1270127644409283e+02
1 -1.8011913368392566e+01 2.7391547647847375e+02 3.2849546591873803e+02
2 1.5532218755343237e+02 1.2699142251358019e+02 -1.8405857262181613e+02
3 -1.3532579168820158e+02 -3.8721966506981141e+02 -1.4569406315406908e+02
4 -7.7504662347232323e+00 2.2522450605857687e+00 -5.7233386353518698e+00
5 -2.8208920276757881e+00 -3.0679331623992767e+00 1.2048559296295428e+01
6 -8.2907874248876374e+02 9.5897337970022954e+02 1.1439560657396773e+03
7 5.8045059981509311e+01 -3.3357788084005711e+02 -1.7093109688665156e+03
8 1.4293887361266005e+02 -1.0359047575418847e+02 4.0686713644200807e+02
9 8.0187388679116040e+01 7.8152807719836915e+01 3.4711444972624435e+02
10 5.3069027332049779e+02 -6.0955244472021559e+02 -1.8375207062041528e+02
11 -3.3464041261614224e+00 -4.5460034100300675e+00 -1.0075206517144567e+01
12 2.0836921056101801e+01 1.0484656228475551e+01 -7.4836587489490896e+00
13 7.4928772966881398e+00 -2.9347522475683743e+00 -3.6654955945074152e-01
14 -4.6429726497065325e+00 8.9837489788591784e-01 -8.4273042113887087e+00
3 -1.3532579168820158e+02 -3.8721966506981141e+02 -1.4569406315406908e+02
6 -8.2907874248876374e+02 9.5897337970022954e+02 1.1439560657396773e+03
7 5.8045059981509311e+01 -3.3357788084005711e+02 -1.7093109688665156e+03
15 -2.0888542509011077e-01 7.7091006308725110e+00 2.0727118706443028e+00
8 1.4293887361266005e+02 -1.0359047575418847e+02 4.0686713644200807e+02
9 8.0187388679116040e+01 7.8152807719836915e+01 3.4711444972624435e+02
16 4.6104690239389254e+02 -3.3230687177629176e+02 -1.1817306814502836e+03
17 -4.5376703937914488e+02 3.2160051732934272e+02 1.1932531250003317e+03
5 -2.8208920276757881e+00 -3.0679331623992767e+00 1.2048559296295428e+01
13 7.4928772966881398e+00 -2.9347522475683743e+00 -3.6654955945074152e-01
2 1.5532218755343237e+02 1.2699142251358019e+02 -1.8405857262181613e+02
1 -1.8011913368392566e+01 2.7391547647847375e+02 3.2849546591873803e+02
27 4.6364112435702893e+01 -2.0540113175488810e+02 8.3024621447653075e+01
29 1.2070793463535765e+02 1.3443766216040447e+02 3.1390940542732309e+01
18 1.6591716802566787e+00 8.8702196957738746e+00 -2.3611011954169133e+01
19 7.6665737247785692e+00 1.6144632771629746e+00 1.5360946168966191e+01
20 -9.4497642489124143e+00 -8.9840525627463421e+00 1.1764967605257389e+01
21 -6.5360091501238529e+01 -7.8278928040812147e+01 2.0134614505577542e+02
22 -1.0152213483732581e+02 -2.3162061431317746e+01 -1.5307201788815834e+02
23 1.6675056301137354e+02 9.9022761747879841e+01 -4.8209278385746558e+01
24 3.0177664437839759e+01 -1.9219176181715727e+02 9.7817796484856444e+01
25 -1.3671462408876198e+02 1.9443807127910269e+01 -1.1393861464896929e+02
26 1.0474316353177959e+02 1.7142766368835663e+02 1.3641682407340950e+01
27 4.6364112435702893e+01 -2.0540113175488810e+02 8.3024621447653075e+01
28 -1.6662994528688827e+02 6.9019404330712874e+01 -1.1270127644409283e+02
29 1.2070793463535765e+02 1.3443766216040447e+02 3.1390940542732309e+01
run_vdwl: 149.009117740838
run_coul: -90.3908387207222
run_stress: ! |2-
5.9073640911534471e+02 6.2615965991827704e+02 4.0382975386706943e+02 -3.3897298050529599e+02 -4.4419259024255759e+01 1.2556886744368744e+02
run_forces: ! |2
21 -7.4665116872946840e+00 -1.3382938645215097e+01 2.8650110487533087e+01
22 -1.6688555936661778e+01 -2.9604436427598060e+00 -2.3573305601904213e+01
23 2.5102003784019622e+01 1.2802665530346442e+01 -5.7308116407283984e+00
19 9.0855270747999715e+00 2.1390252597216910e+00 1.6121854632976017e+01
18 -2.3007936927825379e-01 8.1598312197805090e+00 -2.2622378286820922e+01
20 -9.2636029438423755e+00 -8.7275405965515525e+00 1.0604625423164237e+01
28 -2.0583873546152482e+01 8.1670032419991436e+00 -1.4313009095623309e+01
1 1.5779554709535391e+01 8.1519822591755329e+01 5.8924529890131240e+01
2 1.8625083759821656e+01 1.3563035427983593e+01 -2.3987031735673693e+01
3 -2.4473971970016581e+02 1.0257663357399493e+02 8.4704265469540303e+01
4 -8.7624884608556535e+00 3.4350976438612362e+00 -6.3846274960444962e+00
5 -2.1937643211796058e+00 -1.5681231066222112e+00 1.0492882457502699e+01
6 1.1348385925524497e+02 -9.7363859862605864e+01 -1.4184818493420980e+02
7 4.4176432194072275e+00 -9.3683870926426689e+00 -3.9660041974002759e+01
8 -2.0034170675511103e+01 2.2562166970654104e+01 5.7937681465235841e+01
9 1.3639151335514230e+01 5.5631290912870099e+00 5.2388572678583373e+01
10 6.4044467078616549e+01 -7.5333493433103911e+01 -7.5092202965262445e+01
11 -7.4789220216562642e+00 -6.4645607591943754e+00 -1.6921711420222323e+01
12 1.7800826152007964e+01 1.1877483823810685e+01 -7.7480413623983715e+00
13 6.9015180041421837e+00 -2.5021698946697595e+00 -4.9659041929773728e-01
14 -4.4731996125570062e+00 6.7964943389089649e-01 -6.7701057828699387e+00
3 -2.4473971970016581e+02 1.0257663357399493e+02 8.4704265469540303e+01
6 1.1348385925524497e+02 -9.7363859862605864e+01 -1.4184818493420980e+02
7 4.4176432194072275e+00 -9.3683870926426689e+00 -3.9660041974002759e+01
15 -6.2997458072834589e-01 7.2089946775319032e+00 2.1322927872015152e+00
8 -2.0034170675511103e+01 2.2562166970654104e+01 5.7937681465235841e+01
9 1.3639151335514230e+01 5.5631290912870099e+00 5.2388572678583373e+01
16 5.1928574160349022e+01 -7.0175834298531115e+01 1.5865089781942281e+01
17 -1.7388268859695039e+01 1.8379830418987627e+01 3.3881999037263526e+01
5 -2.1937643211796058e+00 -1.5681231066222112e+00 1.0492882457502699e+01
13 6.9015180041421837e+00 -2.5021698946697595e+00 -4.9659041929773728e-01
2 1.8625083759821656e+01 1.3563035427983593e+01 -2.3987031735673693e+01
1 1.5779554709535391e+01 8.1519822591755329e+01 5.8924529890131240e+01
27 1.8674017174584279e-01 -3.0804525210086524e+01 9.2104491762385763e+00
29 2.1288809515764669e+01 2.1211705802157248e+01 6.8442680129081586e+00
18 -2.3007936927825379e-01 8.1598312197805090e+00 -2.2622378286820922e+01
19 9.0855270747999715e+00 2.1390252597216910e+00 1.6121854632976017e+01
20 -9.2636029438423755e+00 -8.7275405965515525e+00 1.0604625423164237e+01
21 -7.4665116872946840e+00 -1.3382938645215097e+01 2.8650110487533087e+01
22 -1.6688555936661778e+01 -2.9604436427598060e+00 -2.3573305601904213e+01
23 2.5102003784019622e+01 1.2802665530346442e+01 -5.7308116407283984e+00
24 8.8957059893468173e+00 -2.9522892814009253e+01 1.6448858178443100e+01
25 -2.7068993471873746e+01 2.8105690960670850e+00 -2.2522401350433690e+01
26 1.5822660977136078e+01 2.5518125552162676e+01 3.4629645868280838e+00
27 1.8674017174584279e-01 -3.0804525210086524e+01 9.2104491762385763e+00
28 -2.0583873546152482e+01 8.1670032419991436e+00 -1.4313009095623309e+01
29 2.1288809515764669e+01 2.1211705802157248e+01 6.8442680129081586e+00
...

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