nb3b/harmonic parameters are in real units
This commit is contained in:
Axel Kohlmeyer
@ -1,14 +1,17 @@
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---
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lammps_version: 5 May 2020
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date_generated: Wed May 27 06:42:57 202
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epsilon: 1.0e-12
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lammps_version: 15 Jun 2020
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date_generated: Mon Jun 29 13:21:51 202
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epsilon: 1e-12
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prerequisites: ! |
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pair nb3b/harmonic
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pre_commands: ! |
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variable newton_pair delete
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variable newton_pair index on
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variable units delete
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variable units index real
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post_commands: ! |
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change_box all x final 0 4.2 y final 0 4.2 z final 0 4.2
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velocity all scale 100.0
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input_file: in.manybody
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pair_style: nb3b/harmonic
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pair_coeff: ! |
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@ -18,139 +21,139 @@ natoms: 64
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init_vdwl: 2654.82155652424
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init_coul: 0
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init_stress: ! |-
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init_forces: ! |2
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run_vdwl: 2586.23310804073
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run_vdwl: 2496.16387090594
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run_coul: 0
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run_stress: ! |-
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run_forces: ! |2
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|
||||
28 9.6888228678225971e+01 8.8823964822113297e+01 -5.0921310684595458e+00
|
||||
29 5.0758136978827828e+01 -8.8983484466933565e+00 2.4899348744763654e+00
|
||||
30 2.4524050422835563e+02 -1.3660139575889508e+01 -5.9330622488468725e+00
|
||||
31 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
32 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
33 -5.5005500969351843e+01 -4.4888400262284573e+00 -7.9881718186484276e+00
|
||||
34 1.2391358513429662e+01 4.2205224695342682e+00 -8.7307512727212266e+00
|
||||
35 -6.8048459171953510e+01 -5.0746781744565169e+01 1.6313940341424583e+01
|
||||
36 1.7865132435199360e+00 -4.6549184761244362e+01 -1.8272256554692827e+00
|
||||
33 -5.9389712314058594e+00 5.1469485825476355e+01 1.5282542616314375e+01
|
||||
34 -4.5946066700985710e+00 -4.4047708825320973e+00 -2.5896753139020205e+00
|
||||
35 -7.6885241750207925e+01 -3.7858402496175358e+00 -1.0416208866746173e+01
|
||||
36 -4.3251004252238630e+01 -3.0812732079587814e+01 1.5493207265310204e+01
|
||||
37 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
38 2.9421387114598204e+01 -4.2086146965794974e+01 1.6800774864890816e+01
|
||||
38 1.5022834606957978e+00 -6.0344797002288928e+01 9.7293521036630022e+00
|
||||
39 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
40 -3.8166935284463143e+01 4.1676208829419494e+01 -7.1239426844135672e+00
|
||||
41 8.9777269850365204e-01 4.4289814981844543e+01 2.5485173899838237e+01
|
||||
42 1.1863601054760339e+01 -5.5963639046028719e+00 -2.6542953642884349e+01
|
||||
43 -1.4318530885017411e+01 2.2057393766498969e+01 4.4372607097293105e+01
|
||||
44 1.4461973377279693e+02 -4.1284603574668154e+01 3.8323143295598186e+01
|
||||
45 1.2862655952927490e+01 5.8051830292127509e+00 5.6062109819492129e+01
|
||||
46 3.9950844327128916e+00 1.0816632720372052e+01 2.7359382513314188e+01
|
||||
40 -2.7902725378002401e+02 1.1520394360420082e+02 7.6029058865840060e+00
|
||||
41 1.9875813960392859e+00 2.5898055298981063e+01 2.5255670110917048e+01
|
||||
42 -1.2584608623742763e+00 -5.6180254661161735e+00 4.3355672941135257e+00
|
||||
43 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
44 6.1017414877125326e+01 2.3847994346393680e+01 4.3262891796747915e+01
|
||||
45 -5.7359830701947253e+01 3.4172133537980798e+01 8.2107294758634893e+01
|
||||
46 1.1199817492468900e+02 -2.3757850899635525e+01 1.5384138774546539e+01
|
||||
47 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
48 -8.2471941292632351e+00 7.2384082709877987e+01 7.6275073773084081e+00
|
||||
49 7.0874669396804322e+00 1.0710819490993529e+01 6.8487083926871106e+00
|
||||
50 -1.3702452391153543e+01 -3.1315676795828317e+01 -2.9390721004259010e+01
|
||||
51 -5.1841862825969486e+01 -6.5229295766089322e+01 6.4345194792685618e+01
|
||||
52 -1.0076730856559496e+02 -3.1323724404286470e+01 -2.7740629900930994e+01
|
||||
48 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
49 -6.7826664559677354e+00 -1.8594048126803564e-01 5.8956046460290992e+00
|
||||
50 -1.9821181472416256e+01 -1.8120466552580972e+00 4.4346376430197623e+00
|
||||
51 -1.4173233779399769e+02 -4.2613815950203332e+01 -1.2166481368092634e+00
|
||||
52 -1.8872790570220141e+02 8.0898507623818261e+01 -1.1989280050987685e+02
|
||||
53 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
54 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
55 -1.1783270126548655e+02 -1.9472584883618183e-01 -3.6574242640823016e+01
|
||||
56 -5.3306408717222062e+01 -4.8054342798707381e+01 -3.9204734285983008e+01
|
||||
57 -1.1225984573690962e+01 2.0902821304606945e+01 -1.0842828823499091e+00
|
||||
58 -1.5639600973783883e+01 3.7055729017065011e+00 -1.9828404272923528e+01
|
||||
59 5.4139156830996429e+00 5.9778757589813964e+01 -2.3883800709664158e+01
|
||||
60 4.0289832362530653e+01 -4.1876270741423269e+00 -1.8019718733793713e+01
|
||||
61 -2.9803789778276474e+01 -1.2846624364406747e+00 -5.0425625243893258e+01
|
||||
62 8.0660338957777533e-01 5.4686577469802673e+00 -1.3547627168270241e+01
|
||||
63 -8.5708358255591914e+00 -3.0150178540572348e+01 -1.4967860711132145e+01
|
||||
64 9.0239994663437773e-01 5.5410990098449542e-01 4.1571851677482030e+00
|
||||
55 -6.3070794314782628e+00 -3.9493489491808347e+01 -3.5654394269934343e+01
|
||||
56 -1.5536342282055168e+02 6.8759186611823679e+01 1.9484632984497214e+01
|
||||
57 -1.6311185567740008e+01 5.5975547175367124e+00 -1.4425077069506711e+00
|
||||
58 -6.4235602672067103e+00 2.6970192907549695e+00 -1.0923186469627634e+01
|
||||
59 9.2546558740452369e+01 4.2666948660770792e+01 4.7533444080031025e+01
|
||||
60 1.4559994425694987e+02 -3.5129424621390534e+01 1.1583916891031559e+02
|
||||
61 5.9875382725562169e+01 6.8646156842044093e+00 2.3254650701763939e+00
|
||||
62 3.9267471066687051e+01 -1.0670715066325148e+01 1.9913762076436925e+01
|
||||
63 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
64 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
...
|
||||
|
||||
@ -189,7 +189,7 @@ TEST_F(PotentialFileReaderTest, GWZBL)
|
||||
TEST_F(PotentialFileReaderTest, Nb3bHarmonic)
|
||||
{
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
lmp->input->one("units metal");
|
||||
lmp->input->one("units real");
|
||||
PotentialFileReader reader(lmp, "MOH.nb3b.harmonic", "NB3B Harmonic");
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
|
||||
|
||||
Reference in New Issue
Block a user