forked from lijiext/lammps
add a couple of kspace tests using tiled communication
This commit is contained in:
Axel Kohlmeyer
parent
398e929400
commit
a742db2369
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@ -0,0 +1,94 @@
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---
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lammps_version: 30 Jun 2020
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date_generated: Sun Jul 12 19:14:30 202
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epsilon: 7.5e-14
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prerequisites: ! |
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atom full
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pair coul/long
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kspace pppm/cg
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pre_commands: ! ""
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post_commands: ! |
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set atom 22*23 charge 0.0
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set atom 25*26 charge 0.0
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set atom 28*29 charge 0.0
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set type 5 charge 0.0
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comm_style tiled
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pair_modify compute no
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kspace_style pppm/cg 1.0e-6
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kspace_modify gewald 0.3
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balance 0.0 rcb
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input_file: in.fourmol
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pair_style: coul/long 8.0
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pair_coeff: ! |
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* *
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extract: ! ""
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natoms: 29
|
||||
init_vdwl: 0
|
||||
init_coul: 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
|
||||
1 -2.6277259148670029e-01 6.3371291789473080e-02 2.5711876152341273e-01
|
||||
2 7.2367296933642605e-02 -2.6377287441660424e-01 -7.6051513821789138e-02
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||||
3 -2.0405952297641711e-02 -7.8572370620207509e-03 1.6901994166300244e-02
|
||||
4 1.3913539877995293e-01 2.2591757798275315e-03 -4.0397816193944613e-02
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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||||
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|
||||
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|
||||
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|
||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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||||
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
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||||
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28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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run_vdwl: 0
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run_coul: 0
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run_stress: ! |2-
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0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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run_forces: ! |2
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||||
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|
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||||
5 7.7661555892458781e-02 5.6660597072423394e-02 -6.2527393985284924e-02
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6 1.8472776517392236e-02 5.4080910460464371e-01 -6.2683322637258831e-01
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7 7.1172361943358894e-02 -5.3339808852688553e-01 3.1182624682757953e-01
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8 5.1931682876258478e-01 -8.4009257264924786e-01 4.1437713723636871e-01
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||||
9 -2.8926485235033661e-01 3.8545218869697995e-01 -9.6445715585120301e-02
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||||
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||||
12 6.0180481293740029e-01 -6.6352386739919189e-01 1.9241766558675899e-01
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15 -1.8584239277230100e-01 1.4355785962059972e-01 -6.8625732013099072e-02
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16 -8.6818324744564379e-01 8.1248951063969599e-01 7.2669223824162077e-01
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17 6.8330419262914510e-01 -5.4635175697697436e-01 -9.0599066050100585e-01
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18 9.4795190549104413e-01 1.6607978960168899e+00 -1.6003547491287762e+00
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19 -3.4101870572315529e-01 -8.2840317570845334e-01 9.3657904772766076e-01
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20 -4.6581300504277079e-01 -8.0258437941651817e-01 8.0884475080737095e-01
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22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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...
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@ -0,0 +1,90 @@
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---
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lammps_version: 21 Jul 2020
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date_generated: Mon Aug 3 23:27:35 202
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epsilon: 7.5e-14
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prerequisites: ! |
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atom full
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pair coul/long
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kspace pppm/stagger
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pre_commands: ! ""
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post_commands: ! |
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comm_style tiled
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pair_modify compute no
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kspace_style pppm/stagger 1.0e-6
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kspace_modify gewald 0.3
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balance 0.0 rcb
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input_file: in.fourmol
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pair_style: coul/long 8.0
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pair_coeff: ! |
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* *
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extract: ! ""
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natoms: 29
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init_vdwl: 0
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init_coul: 0
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init_stress: ! |2-
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0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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init_forces: ! |2
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1 -5.2227715900845750e-01 8.1950519891037896e-02 2.1568864750376832e-01
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2 2.1709329984201631e-01 -2.7910826043908610e-01 -1.3501796562404628e-01
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3 -3.4431410110235108e-02 -9.3026609475793179e-03 1.9970153652663108e-02
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||||
4 1.6294612553322482e-01 2.8820208915782589e-02 -7.8041537992552090e-02
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||||
5 1.6018614143950777e-01 7.5432356753115826e-02 -3.7722588054429150e-02
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6 5.6492988309033354e-01 4.1696814706534630e-01 -6.7673476362799612e-01
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||||
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||||
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|
||||
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|
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||||
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|
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|
||||
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||||
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|
||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
29 4.1187460365847078e-01 -8.0559715142821642e-01 4.4313023169089372e-01
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||||
run_vdwl: 0
|
||||
run_coul: 0
|
||||
run_stress: ! |2-
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||||
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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run_forces: ! |2
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||||
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|
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|
||||
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|
||||
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|
||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
26 -2.2399952098390596e-01 -9.4806186651755442e-01 6.5237310702708273e-02
|
||||
27 -8.6781949013350235e-01 1.6453631212617197e+00 -8.8867885380482659e-01
|
||||
28 5.7526918079966904e-01 -9.1110567278710985e-01 5.1441520143469011e-01
|
||||
29 4.1483886618353916e-01 -8.0439411171811659e-01 4.1599644392583446e-01
|
||||
...
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@ -0,0 +1,90 @@
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---
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lammps_version: 30 Jun 2020
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date_generated: Sun Jul 12 19:14:29 202
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epsilon: 7.5e-14
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prerequisites: ! |
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atom full
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pair coul/long
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kspace pppm
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pre_commands: ! ""
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post_commands: ! |
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comm_style tiled
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||||
pair_modify compute no
|
||||
kspace_style pppm 1.0e-6
|
||||
kspace_modify gewald 0.3
|
||||
balance 0.0 rcb
|
||||
input_file: in.fourmol
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pair_style: coul/long 8.0
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pair_coeff: ! |
|
||||
* *
|
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extract: ! ""
|
||||
natoms: 29
|
||||
init_vdwl: 0
|
||||
init_coul: 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
|
||||
1 -5.2239274535568314e-01 8.2051545744881466e-02 2.1533594847972076e-01
|
||||
2 2.1712968366442176e-01 -2.7928074334318026e-01 -1.3471540076656802e-01
|
||||
3 -3.4442019165638028e-02 -9.3084265599194874e-03 1.9948062571124484e-02
|
||||
4 1.6298334373562443e-01 2.8852998088186425e-02 -7.8001870103674154e-02
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
27 -8.5917998510192983e-01 1.6512375326941557e+00 -9.3680672362601536e-01
|
||||
28 5.7118802253451917e-01 -9.1790362039827855e-01 5.4063664700585301e-01
|
||||
29 4.1157232663919069e-01 -8.0588020505345637e-01 4.4297396570656278e-01
|
||||
run_vdwl: 0
|
||||
run_coul: 0
|
||||
run_stress: ! |2-
|
||||
0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
run_forces: ! |2
|
||||
1 -5.0900177524332380e-01 8.3541312360770559e-02 2.3847626933913957e-01
|
||||
2 2.0293760437213748e-01 -2.8570861986354196e-01 -1.4764907529922344e-01
|
||||
3 -3.4158170718364404e-02 -9.1103261103567309e-03 2.1028676255224140e-02
|
||||
4 1.6407381836362508e-01 2.7543938443804754e-02 -8.1661581263582694e-02
|
||||
5 1.5799678256598612e-01 7.5131693181657300e-02 -4.3093731729494773e-02
|
||||
6 5.5884729319027959e-01 4.1070142887655381e-01 -7.0845348552640675e-01
|
||||
7 -3.4252252488516066e-01 -4.0296980848156633e-01 4.1421689597710110e-01
|
||||
8 -1.2877561673829283e-01 -6.1352311819313976e-01 3.7338100957587267e-01
|
||||
9 1.7184965305565320e-01 3.1557352532666366e-01 2.9184166085517198e-02
|
||||
10 -5.3416314160604578e-02 1.1162618970928689e-01 -1.9056641624128120e-02
|
||||
11 -8.6656970143397835e-02 1.5453217862588842e-01 -4.3260381230061914e-02
|
||||
12 4.6288691229484780e-01 -4.2627837697985460e-01 5.4462739307820834e-02
|
||||
13 -1.5766510975402218e-01 1.1677248221389504e-01 2.0765584899621815e-02
|
||||
14 -1.7364037400975366e-01 1.3763067517397995e-01 5.7227400340144263e-03
|
||||
15 -1.3812467553300772e-01 8.4189156813104071e-02 -2.2189341317061961e-02
|
||||
16 -3.5518552554301230e-01 4.4020942653600509e-01 5.1103809754957041e-01
|
||||
17 1.4412978936104159e-01 -4.0716931333084577e-01 -7.6542748703258823e-01
|
||||
18 7.7452008907550252e-01 1.6011444029485182e+00 -1.3411322152836536e+00
|
||||
19 -2.7106696803117064e-01 -7.9194312531475608e-01 7.5606651125297675e-01
|
||||
20 -4.2067655880426469e-01 -7.3392054862184575e-01 7.0888202878660511e-01
|
||||
21 5.2066009642687827e-01 4.5571443252966459e-01 -1.1108598505670140e+00
|
||||
22 -2.9107834596471255e-01 -8.0497477430417727e-02 5.6024739795440914e-01
|
||||
23 -2.8876713232015855e-01 -2.5703387138535833e-01 5.3126570223700098e-01
|
||||
24 7.7134065884385553e-02 1.6939505170091371e+00 -2.6162012529552015e-01
|
||||
25 1.1769649007263155e-01 -6.8190526638151339e-01 2.1287906681296132e-01
|
||||
26 -2.2425351267435142e-01 -9.4806947839154443e-01 6.5072664668127181e-02
|
||||
27 -8.6783221113018416e-01 1.6459489466934927e+00 -8.8842216340655056e-01
|
||||
28 5.7554532106965894e-01 -9.1140444835486800e-01 5.1430957288504053e-01
|
||||
29 4.1454386992115411e-01 -8.0467652760281361e-01 4.1582695595428282e-01
|
||||
...
|
||||
Loading…
Reference in New Issue