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update unit test reference data for REAXFF also with OpenMP enabled

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This commit is contained in:
Axel Kohlmeyer
2021-07-21 16:01:28 -04:00
parent b20fcbd686
commit 5436975fa2
4 changed files with 503 additions and 507 deletions
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253
unittest/force-styles/tests/atomic-pair-reax_c.yaml
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@ -1,8 +1,7 @@
---
lammps_version: 2 Jul 2021
date_generated: Mon Jul 12 20:56:37 2021
date_generated: Wed Jul 21 15:49:45 2021
epsilon: 1e-11
skip_tests: omp
prerequisites: ! |
pair reax/c
fix qeq/reax
@ -38,139 +37,139 @@ natoms: 64
init_vdwl: -3296.3503506624793
init_coul: -327.06551252279587
init_stress: ! |-
-1.0522112314759645e+03 -1.2629480788292406e+03 -8.6765541430728683e+02 -2.5149818635822589e+02 2.0624598409299679e+02 -6.4309968343216531e+02
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init_forces: ! |2
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run_vdwl: -3296.346882377749
run_coul: -327.0653995073912
run_stress: ! |-
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run_forces: ! |2
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36 1.0368798521815542e+02 1.8816694370725344e+02 -1.9748485159172907e+02
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58 -2.7563844572724122e+01 -6.7426705471926862e+00 -1.8442803060445037e+01
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61 -3.3559889608749941e+01 -1.0076809277084801e+02 -7.4536003122046239e+01
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63 1.3294237052896716e+02 -1.2724619636183067e+02 -6.4882384014219042e+01
64 1.0738250214938945e+02 1.2062290362868877e+02 7.4541927445529197e+01
56 -4.1035945990527694e+01 -1.4084577238065074e+02 3.7489705598247951e+01
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61 -3.3559889608749927e+01 -1.0076809277084796e+02 -7.4536003122046253e+01
62 1.5883833834736409e+01 -5.8439916924703361e+00 2.8393403991146915e+01
63 1.3294237052896716e+02 -1.2724619636183061e+02 -6.4882384014219113e+01
64 1.0738250214938944e+02 1.2062290362868877e+02 7.4541927445529197e+01
...

249
unittest/force-styles/tests/atomic-pair-reax_c_lgvdw.yaml
View File

@ -1,8 +1,7 @@
---
lammps_version: 2 Jul 2021
date_generated: Mon Jul 12 20:56:38 2021
date_generated: Wed Jul 21 15:49:47 2021
epsilon: 1e-12
skip_tests: omp
prerequisites: ! |
pair reax/c
fix qeq/reax
@ -38,139 +37,139 @@ natoms: 64
init_vdwl: -2454.3149508399256
init_coul: -344.1380904917976
init_stress: ! |2-
4.8195587070292022e+03 4.4865954368949351e+03 3.2679588293062784e+03 -1.8469678134590688e+03 7.6556385424846496e+02 -4.9517278307742413e+02
4.8195587070292022e+03 4.4865954368949333e+03 3.2679588293062807e+03 -1.8469678134590695e+03 7.6556385424846383e+02 -4.9517278307742527e+02
init_forces: ! |2
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2 -4.1075966889759563e+01 -6.7708246449675840e+01 -4.2506724189242647e+01
3 3.1596544789529471e+01 8.8571277602644201e+01 1.4850846557451504e+02
4 1.7447178183928099e+02 3.2866954415453613e+01 -3.1178861314762706e+01
5 1.1873199005659009e+02 5.9095115842131946e+01 2.3739439807686179e+02
6 1.3052453610124778e+03 -4.4208109447713031e+02 -1.4245452171137988e+03
7 -8.7153363585941023e+01 -1.0895261162467337e+02 -3.5604687372058106e+02
8 -9.1047579854191540e+01 4.4450937169776367e+01 1.1879559986803962e+02
9 4.7456602925193245e+01 1.7227642506022178e+02 -1.4638226748446916e+01
10 6.3508986324759796e+01 4.8590610415561784e+01 1.1075535682642920e+01
11 -5.1919052217198669e+01 7.3820742396411859e+01 5.1375340691983297e+01
12 -1.0171933720752882e+02 -1.9845958414353028e+01 -1.7437665462751706e+01
13 -7.3048376131504796e+01 -4.5586627360377669e+01 2.8533062846208733e+01
14 8.6287140258369817e+01 -4.1664353236768321e+01 1.7094340432182378e+01
15 -3.5690271737605428e+01 1.2671711108383720e+02 4.5865072089126144e+01
16 1.0608232372370766e+02 3.5980003156299802e+01 1.8676593635940499e+01
17 2.3577630118103411e+02 -9.8579505236746968e+01 4.1005658232556200e+01
18 -2.0815299273687735e+01 -1.1578579968450298e+02 6.5566787154472507e+01
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29 -3.9530012231991570e+01 5.6689953230829921e+01 2.5358584427671751e+01
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4 1.7447178183928099e+02 3.2866954415453542e+01 -3.1178861314762706e+01
5 1.1873199005659021e+02 5.9095115842131932e+01 2.3739439807686179e+02
6 1.3052453610124783e+03 -4.4208109447713036e+02 -1.4245452171137993e+03
7 -8.7153363585941023e+01 -1.0895261162467335e+02 -3.5604687372058106e+02
8 -9.1047579854191568e+01 4.4450937169776367e+01 1.1879559986803960e+02
9 4.7456602925193202e+01 1.7227642506022178e+02 -1.4638226748446902e+01
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27 -3.7478069218092713e+01 3.0044804022729696e+01 9.3872627169948643e+01
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29 -3.9530012231991570e+01 5.6689953230829886e+01 2.5358584427671758e+01
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31 -4.6192346966779532e+01 7.2790084189834928e+01 3.1159158603346764e+01
32 1.2013060628467292e+01 -3.4474347848945314e+01 -1.0622600014669138e+02
33 5.2551051115345523e+01 4.2704675585248630e+01 -3.0154896799401914e+01
34 1.6822864099952500e+02 -1.6889974455036809e-02 1.1832622696299902e+02
35 5.1185090023661428e+02 -1.3214021604987859e+03 1.1319907541000694e+03
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37 -8.9317756897655033e+02 1.3544128453102780e+03 -7.5922493710251501e+02
38 -3.8384748878233427e+02 1.2143676601363953e+02 1.7580047976723324e+02
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51 2.6168921895029303e+02 -1.9761595427509062e+02 2.4062513751852873e+02
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53 3.8021621191835891e+02 8.1199705966172507e+02 2.7057346247419940e+02
54 6.9440336670547097e+01 -1.1592524541887400e+02 2.2072297942372262e+02
55 8.7300666059627744e+01 -1.3907353173150560e+02 5.9541107879138558e+01
56 3.4771676857170326e+02 -2.4546959502036665e+02 -3.5077189358394349e+02
57 6.1706174952483430e+01 7.9893925286373715e+01 3.4373445887630085e+00
58 3.7240798760941452e+01 -1.2919400623491822e+02 3.9695110774075808e+01
59 -5.2076445103995331e+02 2.1046582886974142e+02 1.7083299176148790e+02
60 -7.8657547105875338e+01 -2.3005356890255392e+01 -1.2454833328198771e+02
52 -1.2257063176561179e+02 1.3353869954874421e+02 -1.1598337420807965e+02
53 3.8021621191835851e+02 8.1199705966172485e+02 2.7057346247419935e+02
54 6.9440336670547069e+01 -1.1592524541887394e+02 2.2072297942372259e+02
55 8.7300666059627744e+01 -1.3907353173150562e+02 5.9541107879138558e+01
56 3.4771676857170337e+02 -2.4546959502036671e+02 -3.5077189358394361e+02
57 6.1706174952483430e+01 7.9893925286373715e+01 3.4373445887630369e+00
58 3.7240798760941445e+01 -1.2919400623491822e+02 3.9695110774075808e+01
59 -5.2076445103995343e+02 2.1046582886974139e+02 1.7083299176148785e+02
60 -7.8657547105875310e+01 -2.3005356890255410e+01 -1.2454833328198774e+02
61 -3.9633103573229910e+01 -5.5165443660352402e+01 -4.0780192434587690e+01
62 -1.8742346202622763e+01 -1.3844690899539831e+01 2.2586546200036643e+00
63 6.5150947885422269e+01 7.1009493033300544e+01 -8.4093092375006023e+01
64 4.0079516427458081e+01 9.6476598333945958e+01 9.1213458480138442e+01
62 -1.8742346202622748e+01 -1.3844690899539831e+01 2.2586546200036359e+00
63 6.5150947885422283e+01 7.1009493033300544e+01 -8.4093092375006009e+01
64 4.0079516427458060e+01 9.6476598333945972e+01 9.1213458480138428e+01
run_vdwl: -2454.3233099608155
run_coul: -344.1379608070739
run_stress: ! |2-
4.8194587329953674e+03 4.4865895224706956e+03 3.2679446938086498e+03 -1.8471163065259325e+03 7.6545324620049087e+02 -4.9527853267788902e+02
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run_forces: ! |2
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...

261
unittest/force-styles/tests/atomic-pair-reax_c_noqeq.yaml
View File

@ -1,8 +1,7 @@
---
lammps_version: 2 Jul 2021
date_generated: Mon Jul 12 20:56:38 2021
date_generated: Wed Jul 21 15:49:48 2021
epsilon: 5e-13
skip_tests: omp
prerequisites: ! |
pair reax/c
pre_commands: ! |
@ -33,139 +32,139 @@ natoms: 64
init_vdwl: -8975.381063460629
init_coul: 0.5928529868716559
init_stress: ! |-
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init_forces: ! |2
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64 -2.0021113303887074e+02 -1.1223202348830974e+02 3.0276216112541510e+02
run_vdwl: -8975.380420767826
run_coul: 0.5928530763135977
run_stress: ! |-
-1.1524045146329231e+03 -4.6202672628887268e+02 3.1947257175242231e+02 -2.2198788293036200e+03 3.4537925625758328e+02 -1.2645006400276918e+03
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run_forces: ! |2
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2 -5.9713089401385787e+01 -1.3795344000202866e+02 -6.1452818077516426e+01
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58 7.1048197789438450e+02 -8.0911013609888585e+02 4.6702832864248001e+02
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61 -4.8935117837153584e+01 1.6627961752299834e+02 6.7603012413403007e+01
62 1.6622090697397982e+02 7.3539705289790803e+01 2.2199414281313432e+02
63 4.6500905620167821e+00 -3.5581268146467818e+02 -3.8945035187443878e+01
64 -2.0020316331354053e+02 -1.1222336846987974e+02 3.0276528613232387e+02
52 2.6774804404985809e+02 -1.3486815275053038e+02 -1.0995893066873337e+02
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58 7.1048197789438450e+02 -8.0911013609888573e+02 4.6702832864248001e+02
59 1.5682431931196504e+02 5.9896412584257810e+01 1.2646734132724080e+02
60 9.4082766259420993e+01 -1.1751801568433152e+02 -2.9921033400739145e+01
61 -4.8935117837153584e+01 1.6627961752299828e+02 6.7603012413403036e+01
62 1.6622090697397977e+02 7.3539705289790774e+01 2.2199414281313429e+02
63 4.6500905620168673e+00 -3.5581268146467818e+02 -3.8945035187443779e+01
64 -2.0020316331354053e+02 -1.1222336846987976e+02 3.0276528613232387e+02
...

247
unittest/force-styles/tests/atomic-pair-reax_c_tabulate.yaml
View File

@ -1,8 +1,7 @@
---
lammps_version: 2 Jul 2021
date_generated: Mon Jul 12 20:56:39 2021
date_generated: Wed Jul 21 15:49:50 2021
epsilon: 1e-12
skip_tests: omp
prerequisites: ! |
pair reax/c
fix qeq/reax
@ -39,139 +38,139 @@ natoms: 64
init_vdwl: -3248.7357862540734
init_coul: -327.0655125227952
init_stress: ! |-
-9.1835020319343903e+02 -1.1070721188680500e+03 -7.1558466813462928e+02 -2.3040889388184371e+02 1.9640581541966435e+02 -6.6002885423290161e+02
-9.1835020319343971e+02 -1.1070721188680495e+03 -7.1558466813462803e+02 -2.3040889388184610e+02 1.9640581541966480e+02 -6.6002885423290161e+02
init_forces: ! |2
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