125 lines
7.7 KiB
YAML
125 lines
7.7 KiB
YAML
---
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lammps_version: 7 Feb 2024
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date_generated: Mon Mar 4 09:44:31 2024
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epsilon: 3e-12
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skip_tests: gpu kokkos_omp omp
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prerequisites: ! |
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atom full
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pair coul/long
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kspace pppm/electrode
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fix electrode/conp
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pre_commands: ! |
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boundary p p f
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post_commands: ! |
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pair_modify compute no
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kspace_style pppm/electrode 1.0e-8
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kspace_modify gewald 0.23118
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kspace_modify slab 3.0
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fix fxcpm bot electrode/conp -1.0 1.805 couple top 1.0 symm on
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fix fxforce ele setforce 0 0 0
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input_file: in.conp
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pair_style: coul/long 15.0
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pair_coeff: ! |
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* *
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extract: ! ""
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natoms: 44
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init_vdwl: 0
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init_coul: 2.215640225672775
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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 2.0996096688288336e-04 1.9837586784579777e-03 3.1004822661058866e+00
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2 -1.6783332510618088e-02 2.1368843599407052e-03 3.0880130470329270e+00
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3 6.0300296042527755e-04 5.1688381279906869e-03 3.1028182137891140e+00
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4 -1.6735061532951116e-02 6.1290626039692056e-03 3.0907879891042778e+00
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5 4.2014131860757857e-02 -2.3478381081742123e-03 -1.5658874682481501e+00
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6 5.5659823770659547e-02 -2.4566144388410201e-03 -1.5693278833316524e+00
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7 4.1999624791768810e-02 -7.5066218795247393e-04 -1.5670569809441637e+00
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8 5.5832732887661961e-02 -9.8883264742177161e-04 -1.5706605160409157e+00
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9 -5.0976953599115846e-02 -2.3653810185280759e-03 -1.5768945194236084e+00
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10 -3.3513771125456573e-02 -2.3824712764543218e-03 -1.5616806812004898e+00
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11 -5.1253442064492769e-02 -4.9304425051536007e-04 -1.5779738349804435e+00
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12 -3.3727836471637081e-02 -1.0188844490583557e-03 -1.5630041309277052e+00
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13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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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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30 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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31 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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32 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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33 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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34 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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35 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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36 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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37 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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38 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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39 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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40 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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41 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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42 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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43 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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44 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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run_vdwl: 0
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run_coul: 6.662844644802024
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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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1 2.4838446863956616e-04 1.9503788466163226e-03 3.0873204426106526e+00
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2 -1.6652790386577014e-02 2.1026187422225435e-03 3.0749612676149027e+00
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3 6.3785749905510489e-04 5.1125747155211397e-03 3.0896293958296610e+00
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4 -1.6605063813845172e-02 6.0649203065202620e-03 3.0777057807809554e+00
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5 4.2242722672783749e-02 -2.3050714764837649e-03 -1.5592361985876177e+00
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6 5.5714273062644336e-02 -2.4127236407636803e-03 -1.5626351195306318e+00
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7 4.2228746222139832e-02 -7.5938674438442760e-04 -1.5603926320308752e+00
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8 5.5886401300220948e-02 -9.9610508505008281e-04 -1.5639533086735800e+00
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9 -5.1076262902731158e-02 -2.3218371704875301e-03 -1.5701372726008263e+00
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10 -3.3811561421032657e-02 -2.3397296264742822e-03 -1.5550660436064543e+00
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11 -5.1350902848165500e-02 -5.0363947736732217e-04 -1.5712040115797643e+00
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12 -3.4024564072498521e-02 -1.0255079009805182e-03 -1.5563752159595889e+00
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13 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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14 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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15 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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16 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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17 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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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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30 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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31 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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32 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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33 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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34 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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35 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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36 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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37 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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38 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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39 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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40 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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41 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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42 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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43 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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44 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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...
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