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---
lammps_version: 29 Aug 2024
tags: slow, unstable
date_generated: Fri Nov 15 13:22:57 2024
epsilon: 2e-10
skip_tests: kokkos_omp
prerequisites: ! |
pair reaxff
fix qtpie/reaxff
pre_commands: ! |
echo screen
variable newton_pair delete
variable newton_pair index on
atom_modify map array
units real
atom_style charge
lattice diamond 3.77
region box block 0 2 0 2 0 2
create_box 3 box
create_atoms 1 box
displace_atoms all random 0.1 0.1 0.1 623426
mass 1 1.0
mass 2 12.0
mass 3 16.0
set type 1 type/fraction 2 0.5 998877
set type 2 type/fraction 3 0.5 887766
set type 1 charge 0.00
set type 2 charge 0.01
set type 3 charge -0.01
velocity all create 100 4534624 loop geom
post_commands: ! |
fix qeq all qtpie/reaxff 1 0.0 8.0 1.0e-20 reaxff ${input_dir}/gauss_exp.txt
input_file: in.empty
pair_style: reaxff NULL checkqeq yes
pair_coeff: ! |
* * ffield.reax.mattsson H C O
extract: ! ""
natoms: 64
init_vdwl: -3296.3503506624793
init_coul: -268.63677950571287
init_stress: ! |-
-1.0115766891336298e+03 -1.2088131753999489e+03 -8.2791874767348656e+02 -2.3899453277851464e+02 1.9901049958702231e+02 -6.5090424115686358e+02
init_forces: ! |2
1 -8.6436073169042203e+01 -2.4400814471028966e+01 1.0905778351740135e+02
2 -1.0912360851161381e+02 -1.7785390915789219e+02 -2.2174396944101937e+02
3 -1.7205686042941795e+02 1.8323463801374010e+02 1.3330073949860362e+01
4 3.5074883698050790e+01 -5.4658573523678996e+01 8.8946983653047340e+01
5 1.8037666038924445e+02 1.5258130212658664e+01 -8.1473951707266664e+01
6 1.3687016587487102e+02 -2.9993359047535205e+02 3.1610843762057812e+01
7 -5.3040478511967407e+01 -1.2906564054460426e+02 -1.6364626011721845e+02
8 -1.5098093043741406e+02 4.1651970160590970e+01 1.5340103366817354e+02
9 1.7340129928959293e+01 8.8054766076132950e+01 2.4310262794648661e+01
10 8.3732473664111822e+01 1.4163802420547773e+02 1.2086953212785974e+02
11 -4.2433035390388874e+01 6.5812517236648006e+01 1.3461956725415703e+02
12 -9.6266601388748128e+01 -2.5379001755851835e+01 7.7659919394842500e+00
13 -6.5393078499150931e+01 -4.9454699468880946e+01 -3.8254305288102898e+01
14 8.2607951316806449e+01 -6.8984439086417567e+01 -9.2468559306204710e+01
15 -6.6187434150450684e+01 2.1289685674401704e+02 7.8580288164394176e+01
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17 1.4554759813765031e+02 -3.9370375612854211e+01 -9.7056561289015221e+01
18 -4.5104710861585204e+01 -1.8896520586433442e+02 1.1164278206176432e+02
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20 -7.5462858727084978e+01 -8.6024949892680127e+01 -4.6529428267542672e-01
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44 8.9930414141415653e+01 -9.8548000406723986e+01 -8.6016793720029909e+01
45 1.8042451487789609e+01 1.2291681595021672e+02 4.8750513798444771e+01
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54 -9.3809048702850468e+00 6.3003589530582012e+01 1.8485428176102951e+02
55 1.1268442794862931e+02 -1.7912573126673601e+02 7.6216834182693233e+01
56 -4.5797371929680743e+01 -1.3685285921363297e+02 4.1670118112644616e+01
57 9.5486141883804535e+01 7.3675172824019725e+01 -6.4017779318177091e+01
58 -2.6940387352055815e+01 -9.1882719416077734e+00 -1.6496876672222488e+01
59 -6.1110604213739784e+01 1.0339564891274583e+02 8.0387279300896552e+01
60 -1.3438307290047304e+01 6.2821560489016619e+01 -1.4960910695536089e+02
61 -3.7436807177941901e+01 -1.0060440409572418e+02 -7.2129567761936670e+01
62 1.5913069360497735e+01 -7.4587444709681003e+00 2.7411930168532034e+01
63 1.3132402121938716e+02 -1.2633666867998599e+02 -5.9237822651056007e+01
64 1.0528416436964088e+02 1.1185676743727093e+02 7.6927706681792429e+01
run_vdwl: -3296.3468820327244
run_coul: -268.63661874354375
run_stress: ! |-
-1.0114879837664473e+03 -1.2087430287015966e+03 -8.2783958944769802e+02 -2.3908224870200783e+02 1.9895929948999779e+02 -6.5093393277361292e+02
run_forces: ! |2
1 -8.6437645087040067e+01 -2.4400562180957351e+01 1.0906066254553539e+02
2 -1.0912275665241053e+02 -1.7786252590616218e+02 -2.2173930761917526e+02
3 -1.7205763157578019e+02 1.8323288100722453e+02 1.3329429976402201e+01
4 3.5076762638460409e+01 -5.4659870228622246e+01 8.8949923949362500e+01
5 1.8037851727311079e+02 1.5258819157296621e+01 -8.1471824505046186e+01
6 1.3693758232722558e+02 -2.9996076554788232e+02 3.1544103577304767e+01
7 -5.3040940882157734e+01 -1.2906590024224255e+02 -1.6365072194268137e+02
8 -1.5098199162393547e+02 4.1652246872814757e+01 1.5340185354669362e+02
9 1.7338937131206805e+01 8.8052623671376480e+01 2.4311464733168261e+01
10 8.3731216255426517e+01 1.4163544349001512e+02 1.2086773194932107e+02
11 -4.2431645167783358e+01 6.5809284879610303e+01 1.3461058585127651e+02
12 -9.6268502974108401e+01 -2.5380508031933715e+01 7.7613919613213387e+00
13 -6.5394480799184038e+01 -4.9454690134569510e+01 -3.8251921533789378e+01
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15 -6.6184911564685194e+01 2.1289827790699042e+02 7.8579764996083128e+01
16 1.8897212100631526e+02 5.3401557991805042e+01 6.3454265397142500e+01
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23 7.9115865455975012e+01 -1.3150472802357561e+01 -2.5876503956346053e+01
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63 1.3132146995609114e+02 -1.2633718643910591e+02 -5.9233334916534574e+01
64 1.0528511106781713e+02 1.1185795842149707e+02 7.6928226208764087e+01
...
|
