Skip to content

Commit

Permalink
update colloid test template so it can handle different atom styles
Browse files Browse the repository at this point in the history
  • Loading branch information
@akohlmey
akohlmey committed Aug 7, 2020
1 parent 15e969c commit efa8b34
Show file tree
Hide file tree
Showing 7 changed files with 353 additions and 299 deletions.
121 changes: 62 additions & 59 deletions unittest/force-styles/tests/atomic-pair-colloid.yaml
View file
Original file line number Diff line number Diff line change
@@ -1,12 +1,15 @@
---
lammps_version: 21 Jul 2020
date_generated: Mon Aug 3 16:06:24 202
date_generated: Fri Aug 7 11:57:40 202
epsilon: 5e-14
prerequisites: ! |
pair colloid
pre_commands: ! |
variable units index lj
variable atom_style index atomic
post_commands: ! |
mass 1 9.0
mass 2 1.0
neighbor 1.0 bin
comm_style brick
comm_modify mode single
Expand All @@ -18,68 +21,68 @@ pair_coeff: ! |
2 2 10.0 1.0 0.0 0.0 2.5
extract: ! ""
natoms: 27
init_vdwl: -0.250265293649414
init_vdwl: -0.250320882681727
init_coul: 0
init_stress: ! |2-
1.6693554149342897e+00 1.1752557173260264e+01 1.0084916384631697e+00 -5.5164068587184527e+00 3.4448938909043297e-01 2.8524984331506240e+00
1.6687682615057471e+00 1.1747891073356403e+01 1.0083450567161805e+00 -5.5144333681331359e+00 3.4548099128807436e-01 2.8508471154795298e+00
init_forces: ! |2
1 7.2698902368314028e-02 7.6228314794484830e-02 1.0726717051410481e-01
2 -4.1487528743785314e-02 -9.8021436494101673e-03 1.5709289685835706e-01
3 -6.4514052467860251e-03 -1.0256365723614392e-03 -6.5497018575823654e-04
4 -1.5879716299045554e-02 -1.3313626328419375e-02 -1.1960220488237115e-02
5 -3.6475105049685382e-02 -2.2992583864092243e-02 1.6166097759476125e-02
6 5.4769180740248721e-04 -2.4426732691233789e-02 -3.6444902428178980e-02
7 1.2006858444817004e-03 8.6089326153587114e-04 4.8033026817420977e-05
8 6.2576206692511894e-03 1.1942031910109577e-03 8.5598267089392085e-04
9 1.8304752931477772e+00 -4.3380838069003760e+00 -1.2763141904695217e+00
10 1.0456768773213965e-01 -2.8797785965171453e-02 -1.0768387599117879e-02
11 7.4457152913473112e-04 5.3043528596594623e-05 1.1848179655097060e-04
12 1.8275344545112628e-04 4.1948901318387846e-04 9.8529270880004928e-05
13 -1.1259391902077470e-01 1.6396787556459839e-02 -9.0455786475091124e-04
14 -2.4411189619188785e-04 -5.8284002050384879e-05 1.8046434825690733e-05
15 -2.9421019290851403e-03 -7.4831176382853144e-04 -1.2326238660052020e-03
16 2.2461127490925330e+00 -1.1352527056039741e+00 2.3679980564815390e+00
17 -1.8842133286566962e-02 1.7091738246445273e-02 -1.4247568288438442e-02
18 1.0304762560041125e-01 7.8062023784307467e-03 1.9257495383127633e-02
19 -4.3351162132476757e-02 -2.2995928402219718e-02 -1.1392806036292676e-02
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
21 4.2501672350519291e-02 6.8582908647593869e-03 -6.8677246013076093e-02
22 -2.2945818607502835e+00 1.1603382884260454e+00 -2.3594708301087310e+00
23 2.5606115583434265e-02 -1.0270997331622232e-01 -1.1451933998746673e-01
24 -8.0648597970214809e-04 1.1943689027481706e-04 -9.8441554909815322e-04
25 6.1663239781204479e-04 -2.9236784591333024e-04 3.5387752678593650e-03
26 -1.7197958284241512e+00 4.3707144027711022e+00 1.2977194913045051e+00
27 -1.4110864281012736e-01 4.2418795982941855e-02 -6.2606997884263993e-02
run_vdwl: 0.0367090517931739
1 4.2502214537152215e-02 6.8580119035896456e-03 -6.8677100496229701e-02
2 -2.4409971231138453e-04 -5.8282143696384295e-05 1.8044935805594862e-05
3 -1.5879676810899343e-02 -1.3312213962585376e-02 -1.1959790230130810e-02
4 5.4778343227770802e-04 -2.4424984321614867e-02 -3.6445490162239011e-02
5 7.4458982140296120e-04 5.3043116325023629e-05 1.1848540218007466e-04
6 2.2466945989092872e+00 -1.1355562227620619e+00 2.3685617789648648e+00
7 -2.9420817632825609e-03 -7.4830177547552694e-04 -1.2326317038179185e-03
8 1.0456973881919887e-01 -2.8794438516942737e-02 -1.0767233651978719e-02
9 -1.8842568296905022e-02 1.7092235687070117e-02 -1.4248069827099535e-02
10 1.8278642893333091e-04 4.1941592242561833e-04 9.8624961124789412e-05
11 2.5605560774882609e-02 -1.0270993584697993e-01 -1.1452001476172027e-01
12 -1.7190177814447427e+00 4.3689733469585290e+00 1.2971816478430653e+00
13 -1.4111675314136360e-01 4.2420896699357280e-02 -6.2611143561577903e-02
14 -4.1487669742220991e-02 -9.8022075695912841e-03 1.5709450788901494e-01
15 1.8296904307488300e+00 -4.3363458812930853e+00 -1.2757754576582720e+00
16 1.2006895887469950e-03 8.6089636114693700e-04 4.8031493704482794e-05
17 6.1663662317927603e-04 -2.9235023723413710e-04 3.5387343984160454e-03
18 -3.6474070486619430e-02 -2.2991550342271461e-02 1.6164948715920169e-02
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 -6.4513560799741325e-03 -1.0256280577842596e-03 -6.5496554886125568e-04
21 6.2575756583543186e-03 1.1941945764063822e-03 8.5597303165342044e-04
22 -8.0641944111498032e-04 1.1943078425573997e-04 -9.8433130461350886e-04
23 -2.2951590782728504e+00 1.1606385208734131e+00 -2.3600356755963983e+00
24 7.2701432066201874e-02 7.6224922982964613e-02 1.0727212071804378e-01
25 -1.1259499193288544e-01 1.6395143300644177e-02 -9.0439962448757879e-04
26 1.0304882476745540e-01 7.8050496446500431e-03 1.9255643852370385e-02
27 -4.3346315050731818e-02 -2.2993111981455712e-02 -1.1392238078737215e-02
run_vdwl: 0.0367182211916192
run_coul: 0
run_stress: ! |2-
3.2547164843322682e+00 1.2822272288053410e+01 2.9381904014809601e+00 -6.5755478139675869e+00 2.3052669923975402e+00 1.5140903126232870e+00
3.2545234036053254e+00 1.2817594721674045e+01 2.9383804763809485e+00 -6.5738604535059864e+00 2.3065705273606478e+00 1.5121755374667603e+00
run_forces: ! |2
1 5.8196197291626200e-02 7.7034242946349835e-02 1.0456829776646272e-01
2 -4.1552988555246327e-02 -1.1540194679885485e-02 1.5467509805429100e-01
3 -6.6558201800471870e-03 -9.8090417095619679e-04 -4.5870088099424396e-04
4 -1.6184658518487705e-02 -1.2048418808706472e-02 -1.2190156970179262e-02
5 -3.3316803862839403e-02 -2.1131495092834619e-02 1.4963198384123102e-02
6 4.7038346343352116e-04 -3.0307837184768524e-02 -4.3608938525025766e-02
7 1.0396652127649081e-03 7.5317021954246196e-04 4.1930480907776011e-05
8 6.4423457305213877e-03 1.1468835414812518e-03 6.8526191116136061e-04
9 1.7585178109228492e+00 -4.3823551563819683e+00 -1.2468505588145766e+00
10 1.3392700382201897e-01 -2.9471624976996433e-02 -9.0915578208389906e-03
11 7.9839096035526878e-04 6.5881060273477888e-05 1.3840230606223551e-04
12 1.8540711169000120e-04 3.9935505493718929e-04 1.2187452986589205e-04
13 -1.4075050026169886e-01 1.8204883476184704e-02 -2.0674384501958810e-03
14 -2.4452271394244688e-04 -5.7393635529214755e-05 1.6908863929994165e-05
15 -3.4577717467029730e-03 -9.3350658134032588e-04 -1.5696623820874889e-03
16 5.4762334392971725e+00 -3.3427628201841180e+00 5.8008787111000641e+00
17 -1.7123087875076635e-02 1.5861563712562771e-02 -1.3049347364948664e-02
18 1.1434938302418582e-01 8.6112942994291432e-03 2.0292892978926169e-02
19 -3.8092989065812294e-02 -1.9963855292591683e-02 -9.8568020007968223e-03
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
21 4.1446743356056415e-02 8.4986882092498734e-03 -7.1565549648589480e-02
22 -5.5269240273286284e+00 3.3665609275390551e+00 -5.7932229791606380e+00
23 1.5450935830291834e-02 -1.0557581147017484e-01 -1.1539704280712981e-01
24 -7.5222270706101302e-04 1.1318969997713211e-04 -9.2841932954143037e-04
25 1.1778375109233723e-03 -7.1254208855309762e-05 3.8035457799329405e-03
26 -1.6497221843622811e+00 4.4233264004281976e+00 1.2763820593322663e+00
27 -1.3345796635606474e-01 3.6623792481486360e-02 -5.6711027332452278e-02
1 4.1447236896055568e-02 8.4984633363665834e-03 -7.1565468520811443e-02
2 -2.4451051586476304e-04 -5.7391827303752204e-05 1.6907428582411947e-05
3 -1.6184661894786571e-02 -1.2047019655367870e-02 -1.2189740041384602e-02
4 4.7049123492354846e-04 -3.0305522972900800e-02 -4.3609470856651497e-02
5 7.9841068285770012e-04 6.5880880038333371e-05 1.3840659114887740e-04
6 5.4775302106929926e+00 -3.3435741912382899e+00 5.8021270645808745e+00
7 -3.4577504657755014e-03 -9.3349532033408413e-04 -1.5696706937008277e-03
8 1.3392885595460452e-01 -2.9467417351771795e-02 -9.0902656642780702e-03
9 -1.7123469245219562e-02 1.5862013571050645e-02 -1.3049795876411903e-02
10 1.8544095678649998e-04 3.9928059116526140e-04 1.2197284521083842e-04
11 1.5450042897697011e-02 -1.0557539868014379e-01 -1.1539698970598398e-01
12 -1.6489596487183065e+00 4.4215309402003911e+00 1.2758457405639687e+00
13 -1.3347630087741680e-01 3.6628535027741112e-02 -5.6719354360201757e-02
14 -4.1553429683017021e-02 -1.1540368471833904e-02 1.5467778628554116e-01
15 1.7577484997124488e+00 -4.3805631271698307e+00 -1.2463135748050815e+00
16 1.0396685127639720e-03 7.5317296594891241e-04 4.1929174719427522e-05
17 1.1778403499163440e-03 -7.1238534940179336e-05 3.8035065505820104e-03
18 -3.3315903593767987e-02 -2.1130575404712599e-02 1.4962162894607431e-02
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 -6.6557683033616174e-03 -9.8089615075005066e-04 -4.5869764220629459e-04
21 6.4422979624128504e-03 1.1468754348007283e-03 6.8525347184504311e-04
22 -7.5216145678175033e-04 1.1318396788931372e-04 -9.2834078115899713e-04
23 -5.5282158633416767e+00 3.3673691649465551e+00 -5.7944723588252627e+00
24 5.8210356160171874e-02 7.7028326238927733e-02 1.0457588922155152e-01
25 -1.4075156519665147e-01 1.8202248246942915e-02 -2.0674716237672891e-03
26 1.1435050190904306e-01 8.6100147519947955e-03 2.0290916519561587e-02
27 -3.8088820630046961e-02 -1.9961457381631506e-02 -9.8563367312923152e-03
...
121 changes: 62 additions & 59 deletions unittest/force-styles/tests/atomic-pair-colloid_multi.yaml
View file
Original file line number Diff line number Diff line change
@@ -1,12 +1,15 @@
---
lammps_version: 21 Jul 2020
date_generated: Mon Aug 3 16:06:24 202
date_generated: Fri Aug 7 11:57:40 202
epsilon: 5e-14
prerequisites: ! |
pair colloid
pre_commands: ! |
variable units index lj
variable atom_style index atomic
post_commands: ! |
mass 1 9.0
mass 2 1.0
neighbor 1.0 multi
comm_style brick
comm_modify mode multi
Expand All @@ -18,68 +21,68 @@ pair_coeff: ! |
2 2 10.0 1.0 0.0 0.0 2.5
extract: ! ""
natoms: 27
init_vdwl: -0.250265293649414
init_vdwl: -0.250320882681727
init_coul: 0
init_stress: ! |2-
1.6693554149342913e+00 1.1752557173260270e+01 1.0084916384631617e+00 -5.5164068587184527e+00 3.4448938909043431e-01 2.8524984331506258e+00
1.6687682615057460e+00 1.1747891073356403e+01 1.0083450567161796e+00 -5.5144333681331261e+00 3.4548099128807747e-01 2.8508471154795298e+00
init_forces: ! |2
1 7.2698902368314056e-02 7.6228314794484775e-02 1.0726717051410484e-01
2 -4.1487528743785314e-02 -9.8021436494101673e-03 1.5709289685835706e-01
3 -6.4514052467860251e-03 -1.0256365723614392e-03 -6.5497018575823654e-04
4 -1.5879716299045554e-02 -1.3313626328419375e-02 -1.1960220488237115e-02
5 -3.6475105049685402e-02 -2.2992583864092257e-02 1.6166097759476136e-02
6 5.4769180740248721e-04 -2.4426732691233789e-02 -3.6444902428178980e-02
7 1.2006858444817004e-03 8.6089326153587114e-04 4.8033026817420977e-05
8 6.2576206692511894e-03 1.1942031910109577e-03 8.5598267089392085e-04
9 1.8304752931477772e+00 -4.3380838069003760e+00 -1.2763141904695217e+00
10 1.0456768773213965e-01 -2.8797785965171453e-02 -1.0768387599117879e-02
11 7.4457152913473112e-04 5.3043528596594623e-05 1.1848179655097060e-04
12 1.8275344545112628e-04 4.1948901318387846e-04 9.8529270880004928e-05
13 -1.1259391902077470e-01 1.6396787556459839e-02 -9.0455786475091124e-04
14 -2.4411189619188785e-04 -5.8284002050384879e-05 1.8046434825690733e-05
15 -2.9421019290851403e-03 -7.4831176382853144e-04 -1.2326238660052020e-03
16 2.2461127490925330e+00 -1.1352527056039741e+00 2.3679980564815386e+00
17 -1.8842133286566962e-02 1.7091738246445273e-02 -1.4247568288438442e-02
18 1.0304762560041125e-01 7.8062023784307467e-03 1.9257495383127633e-02
19 -4.3351162132476757e-02 -2.2995928402219718e-02 -1.1392806036292676e-02
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
21 4.2501672350519284e-02 6.8582908647593938e-03 -6.8677246013076107e-02
22 -2.2945818607502839e+00 1.1603382884260454e+00 -2.3594708301087310e+00
23 2.5606115583434265e-02 -1.0270997331622232e-01 -1.1451933998746673e-01
24 -8.0648597970214809e-04 1.1943689027481706e-04 -9.8441554909815322e-04
25 6.1663239781204458e-04 -2.9236784591333030e-04 3.5387752678593654e-03
26 -1.7197958284241512e+00 4.3707144027711022e+00 1.2977194913045054e+00
27 -1.4110864281012736e-01 4.2418795982941855e-02 -6.2606997884263993e-02
run_vdwl: 0.0367090517931737
1 4.2502214537152215e-02 6.8580119035896499e-03 -6.8677100496229715e-02
2 -2.4409971231138453e-04 -5.8282143696384295e-05 1.8044935805594862e-05
3 -1.5879676810899343e-02 -1.3312213962585376e-02 -1.1959790230130810e-02
4 5.4778343227770802e-04 -2.4424984321614867e-02 -3.6445490162239011e-02
5 7.4458982140296174e-04 5.3043116325023304e-05 1.1848540218007477e-04
6 2.2466945989092868e+00 -1.1355562227620619e+00 2.3685617789648643e+00
7 -2.9420817632825613e-03 -7.4830177547552715e-04 -1.2326317038179183e-03
8 1.0456973881919887e-01 -2.8794438516942737e-02 -1.0767233651978719e-02
9 -1.8842568296905022e-02 1.7092235687070117e-02 -1.4248069827099535e-02
10 1.8278642893333091e-04 4.1941592242561833e-04 9.8624961124789412e-05
11 2.5605560774882609e-02 -1.0270993584697993e-01 -1.1452001476172027e-01
12 -1.7190177814447429e+00 4.3689733469585290e+00 1.2971816478430653e+00
13 -1.4111675314136360e-01 4.2420896699357280e-02 -6.2611143561577903e-02
14 -4.1487669742220991e-02 -9.8022075695912841e-03 1.5709450788901494e-01
15 1.8296904307488300e+00 -4.3363458812930853e+00 -1.2757754576582720e+00
16 1.2006895887469950e-03 8.6089636114693700e-04 4.8031493704482794e-05
17 6.1663662317927744e-04 -2.9235023723413574e-04 3.5387343984160432e-03
18 -3.6474070486619430e-02 -2.2991550342271461e-02 1.6164948715920169e-02
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 -6.4513560799741325e-03 -1.0256280577842596e-03 -6.5496554886125568e-04
21 6.2575756583543186e-03 1.1941945764063822e-03 8.5597303165342044e-04
22 -8.0641944111498032e-04 1.1943078425573997e-04 -9.8433130461350886e-04
23 -2.2951590782728504e+00 1.1606385208734131e+00 -2.3600356755963983e+00
24 7.2701432066201888e-02 7.6224922982964599e-02 1.0727212071804376e-01
25 -1.1259499193288544e-01 1.6395143300644177e-02 -9.0439962448757879e-04
26 1.0304882476745540e-01 7.8050496446500431e-03 1.9255643852370385e-02
27 -4.3346315050731818e-02 -2.2993111981455712e-02 -1.1392238078737215e-02
run_vdwl: 0.0367182211916192
run_coul: 0
run_stress: ! |2-
3.2547164843322691e+00 1.2822272288053391e+01 2.9381904014809663e+00 -6.5755478139675931e+00 2.3052669923975411e+00 1.5140903126232879e+00
3.2545234036053201e+00 1.2817594721674030e+01 2.9383804763809369e+00 -6.5738604535059864e+00 2.3065705273606469e+00 1.5121755374667567e+00
run_forces: ! |2
1 5.8196197291625715e-02 7.7034242946349946e-02 1.0456829776646254e-01
2 -4.1552988555246327e-02 -1.1540194679885485e-02 1.5467509805429100e-01
3 -6.6558201800471870e-03 -9.8090417095619679e-04 -4.5870088099424396e-04
4 -1.6184658518487705e-02 -1.2048418808706472e-02 -1.2190156970179262e-02
5 -3.3316803862839438e-02 -2.1131495092834646e-02 1.4963198384123119e-02
6 4.7038346343352116e-04 -3.0307837184768524e-02 -4.3608938525025766e-02
7 1.0396652127649081e-03 7.5317021954246196e-04 4.1930480907776011e-05
8 6.4423457305213877e-03 1.1468835414812518e-03 6.8526191116136061e-04
9 1.7585178109228492e+00 -4.3823551563819700e+00 -1.2468505588145766e+00
10 1.3392700382201897e-01 -2.9471624976996433e-02 -9.0915578208389906e-03
11 7.9839096035526857e-04 6.5881060273478105e-05 1.3840230606223543e-04
12 1.8540711169000120e-04 3.9935505493718929e-04 1.2187452986589205e-04
13 -1.4075050026169886e-01 1.8204883476184704e-02 -2.0674384501958810e-03
14 -2.4452271394244688e-04 -5.7393635529214755e-05 1.6908863929994165e-05
15 -3.4577717467029726e-03 -9.3350658134032599e-04 -1.5696623820874889e-03
16 5.4762334392971725e+00 -3.3427628201841184e+00 5.8008787111000641e+00
17 -1.7123087875076635e-02 1.5861563712562771e-02 -1.3049347364948664e-02
18 1.1434938302418582e-01 8.6112942994291432e-03 2.0292892978926169e-02
19 -3.8092989065812294e-02 -1.9963855292591683e-02 -9.8568020007968223e-03
20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
21 4.1446743356056415e-02 8.4986882092498717e-03 -7.1565549648589466e-02
22 -5.5269240273286284e+00 3.3665609275390551e+00 -5.7932229791606371e+00
23 1.5450935830291834e-02 -1.0557581147017484e-01 -1.1539704280712981e-01
24 -7.5222270706101302e-04 1.1318969997713211e-04 -9.2841932954143037e-04
25 1.1778375109233736e-03 -7.1254208855308434e-05 3.8035457799329383e-03
26 -1.6497221843622811e+00 4.4233264004281976e+00 1.2763820593322663e+00
27 -1.3345796635606427e-01 3.6623792481486235e-02 -5.6711027332452084e-02
1 4.1447236896055561e-02 8.4984633363665869e-03 -7.1565468520811457e-02
2 -2.4451051586476304e-04 -5.7391827303752204e-05 1.6907428582411947e-05
3 -1.6184661894786571e-02 -1.2047019655367870e-02 -1.2189740041384602e-02
4 4.7049123492354846e-04 -3.0305522972900800e-02 -4.3609470856651497e-02
5 7.9841068285770055e-04 6.5880880038332991e-05 1.3840659114887751e-04
6 5.4775302106929935e+00 -3.3435741912382895e+00 5.8021270645808736e+00
7 -3.4577504657755018e-03 -9.3349532033408424e-04 -1.5696706937008275e-03
8 1.3392885595460452e-01 -2.9467417351771795e-02 -9.0902656642780702e-03
9 -1.7123469245219562e-02 1.5862013571050645e-02 -1.3049795876411903e-02
10 1.8544095678649998e-04 3.9928059116526140e-04 1.2197284521083842e-04
11 1.5450042897697011e-02 -1.0557539868014379e-01 -1.1539698970598398e-01
12 -1.6489596487183067e+00 4.4215309402003902e+00 1.2758457405639687e+00
13 -1.3347630087741644e-01 3.6628535027741022e-02 -5.6719354360201611e-02
14 -4.1553429683017021e-02 -1.1540368471833904e-02 1.5467778628554116e-01
15 1.7577484997124486e+00 -4.3805631271698307e+00 -1.2463135748050815e+00
16 1.0396685127639720e-03 7.5317296594891241e-04 4.1929174719427522e-05
17 1.1778403499163440e-03 -7.1238534940179363e-05 3.8035065505820104e-03
18 -3.3315903593767938e-02 -2.1130575404712564e-02 1.4962162894607408e-02
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 -6.6557683033616174e-03 -9.8089615075005066e-04 -4.5869764220629459e-04
21 6.4422979624128504e-03 1.1468754348007283e-03 6.8525347184504311e-04
22 -7.5216145678175033e-04 1.1318396788931372e-04 -9.2834078115899713e-04
23 -5.5282158633416767e+00 3.3673691649465547e+00 -5.7944723588252627e+00
24 5.8210356160171492e-02 7.7028326238927844e-02 1.0457588922155134e-01
25 -1.4075156519665147e-01 1.8202248246942915e-02 -2.0674716237672891e-03
26 1.1435050190904306e-01 8.6100147519947955e-03 2.0290916519561587e-02
27 -3.8088820630046961e-02 -1.9961457381631506e-02 -9.8563367312923152e-03
...
Loading

0 comments on commit efa8b34

Please sign in to comment.