add unit tests for dpd/ext pair styles
This commit is contained in:
Axel Kohlmeyer
94
unittest/force-styles/tests/mol-pair-dpd_ext.yaml
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94
unittest/force-styles/tests/mol-pair-dpd_ext.yaml
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@ -0,0 +1,94 @@
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---
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lammps_version: 3 Nov 2022
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date_generated: Sat Dec 17 15:41:37 2022
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epsilon: 5e-14
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skip_tests: gpu intel kokkos_omp single
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prerequisites: ! |
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atom full
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pair dpd/ext
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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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comm_modify vel yes
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post_commands: ! ""
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input_file: in.fourmol
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pair_style: dpd/ext 100.0 8.0 55667788
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pair_coeff: ! |
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* * 0.1 4.5 4.5 0.5 0.5
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1 1 0.2 3.5 3.5 0.5 0.5
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2 2 0.3 4.0 4.0 0.5 0.5
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2 4 0.2 4.0 4.0 0.5 0.5
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3 3 0.5 4.4 4.0 0.6 0.4
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4 4 0.2 5.0 5.3 0.4 0.6
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5 5 0.1 4.0 4.0 0.5 0.5
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extract: ! ""
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natoms: 29
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init_vdwl: 33.88964374360757
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init_coul: 0
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init_stress: ! |2-
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3.8251398030273030e+01 1.0255447218676466e+02 9.1141445555187879e+00 -1.0350255887988475e+02 -7.0174884275309623e+01 4.5716673898956422e+01
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init_forces: ! |2
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1 5.1498572672938039e+00 2.5703472206602790e+01 1.7551260448073723e+01
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2 7.3736403442948868e+00 3.7099949433111239e+00 -3.3844562611278484e-01
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3 -1.0939704157336930e+01 -3.6274831005384645e-02 -8.1581799650508113e+00
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4 1.0546798203927455e+01 1.7539003794751913e+01 2.9994492538169113e+00
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5 -1.0410959684004842e+01 -8.1769741369940423e+00 -5.2428230419297304e+00
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6 9.9608775044461293e+00 -4.9278512001913999e+00 1.3146883289483814e+01
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7 -6.4030495171728710e+00 -2.5387964373797569e+00 2.0140429133325867e+01
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8 -4.5778825942774084e+00 -1.5770987190728489e+01 3.5045923269715251e+00
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9 5.9908999094768181e+00 9.7332307249612149e-01 1.0060357557727691e+01
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10 2.7253377841634489e+01 6.4127767911930995e+00 -1.0469797066097630e+01
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11 1.3749322228418571e+01 1.5400413006506499e+01 7.1607935798767386e+00
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12 -6.3010751860576750e+00 -3.4431826732902140e+00 -3.0942782086470420e+00
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13 1.2526043516169834e+00 -9.6413955527851645e+00 1.5016970884444614e+01
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14 1.1042419213961729e+01 -5.8227276839142634e+00 6.4364981814483899e+00
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15 -2.3331556176574647e+01 3.5884413683136658e+00 -2.2544724990921903e+01
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16 3.9618823632071987e+00 -3.2474498067579329e+00 -4.3843237827057759e+00
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17 -3.0200667842357154e-01 -6.3764313595509456e+00 -7.0583460110929517e+00
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18 1.1841351438192627e-01 1.9750953739057945e+01 -6.3192848067375609e+00
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19 -5.6904071384394239e+00 -6.2917569004872265e+00 -1.1963208647112367e+01
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20 -1.3902583843563816e+01 3.7924595629285376e+00 -2.9993634867248482e+00
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21 1.1848803003107719e+01 3.8650194494042944e+00 -2.3931072468635392e+01
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22 -6.8146144816873973e+00 -1.3419042942351584e+01 1.2608309005638453e+01
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23 -3.0518458239020978e+00 7.1721772279611506e-01 3.9148450134713979e+00
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24 9.4548676747643761e+00 -1.3834207645939959e+01 8.9087479013148609e+00
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25 -7.7451277963340663e+00 -4.1099570091167834e+00 -1.8454479707717809e+01
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26 -3.4603945899098898e+00 6.5339997484084289e-01 5.3617857889691987e+00
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27 -6.0343949080994636e-02 6.6937405037029514e+00 4.7039728955452000e+00
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28 -1.0240459623627199e+01 -1.0977733595975294e+00 -5.2443794968109296e+00
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29 -4.4717521801392479e+00 -1.0065407405815222e+01 -1.3121879538108483e+00
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run_vdwl: 33.88366119853999
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run_coul: 0
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run_stress: ! |2-
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7.2919626053823890e+01 -2.7828917811551634e+01 1.7105017219881199e+02 3.0943069573372640e+01 -7.1432642261763988e+01 -1.2423392355535769e+02
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run_forces: ! |2
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1 -1.4131674111536896e+01 -4.5307079930500205e+00 8.8553170111222954e+00
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2 9.7772519012144627e+00 -7.6753209435892327e+00 2.2165445353219000e+00
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3 3.7354251012742399e+00 4.0730926756541947e+00 -3.4731926524620276e+00
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4 7.2336492368034024e+00 -1.6827826351167969e+00 2.4945502098538519e-01
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5 -4.3208562921092657e+00 -5.5451228090627991e-01 1.7538935171390541e+01
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6 -8.3623630071114459e+00 1.7132133728504200e+00 -1.4483310247648838e+01
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7 1.3918955131102539e+01 2.0323073565411327e+01 -4.6282942080091303e+00
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8 -1.0941054848703045e+01 1.2916076627428636e+01 2.5488491345468905e+01
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9 1.0995769286479902e+01 -2.4561111179657743e+01 -3.6357241561659825e+00
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10 6.5122254777210760e+00 -1.2205976065057740e+01 1.1048755663112694e+01
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11 -9.6577339174027999e-01 -9.4121594793376318e+00 1.6872461982647906e+00
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12 -1.2853351435795478e+01 -1.1661998374857859e+01 -9.6884410568153889e+00
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13 -5.2341025813260380e+00 1.1186034190928794e+01 -7.3388432189309469e+00
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14 1.8453686911180207e+00 3.6876241694906810e+01 -2.8491295602169469e+01
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15 -5.9000405433533087e+00 1.8431521708956367e+01 -5.0964756582037101e+00
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16 -1.9197033780653729e+01 2.0406043852115205e+00 2.7992914925840413e+00
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17 -1.5914439243318078e+01 -1.2435145215277640e+01 2.0341321938884189e+01
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18 1.4803582904257356e+01 -2.9511497655979561e+01 1.0215040560028893e+01
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19 -1.0050999695673788e+01 6.1119983636964630e+00 -1.8429833349500644e+01
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20 1.6443044975845829e+01 5.6146973572456416e+00 -9.2115937932282925e+00
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21 1.2855031803629835e+01 -9.7066942571904633e+00 -3.9784057469393721e+00
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22 5.5797621796998231e-01 1.4133831403887775e+01 5.3841248185420332e+00
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23 1.3941797775857969e+01 -2.3195798716544669e+00 6.5317589855023881e+00
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24 1.5442539735846905e-01 -1.4026916313486044e+01 6.4523748450131935e+00
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25 1.5139211468268925e+00 8.9557892936032921e+00 -4.5731126870932428e+00
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26 -2.9127736379450397e-01 -3.1195378063665529e+00 -4.9279042022816117e+00
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27 1.1993002939972692e+00 -6.1439848849293170e+00 7.8038589020770974e+00
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28 -2.0803097319420392e+00 -4.2219766348896366e+00 3.5494508593346126e+00
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29 -5.2444493143993327e+00 1.1393726951565744e+01 -1.2205540768184314e+01
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...
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94
unittest/force-styles/tests/mol-pair-dpd_ext_tstat.yaml
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94
unittest/force-styles/tests/mol-pair-dpd_ext_tstat.yaml
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@ -0,0 +1,94 @@
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---
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lammps_version: 3 Nov 2022
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date_generated: Sat Dec 17 15:38:51 2022
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epsilon: 5e-14
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skip_tests: gpu intel kokkos_omp single
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prerequisites: ! |
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atom full
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pair dpd/ext/tstat
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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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comm_modify vel yes
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post_commands: ! ""
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input_file: in.fourmol
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pair_style: dpd/ext/tstat 100.0 100.0 8.0 55667788
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pair_coeff: ! |
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* * 4.5 4.5 0.5 0.5
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1 1 3.5 3.5 0.5 0.5
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2 2 4.0 4.0 0.5 0.5
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2 4 4.0 4.0 0.5 0.5
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3 3 4.4 4.0 0.6 0.4
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4 4 5.0 5.3 0.4 0.6
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5 5 4.0 4.0 0.5 0.5
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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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1.4574717693624876e+01 7.1252528106646366e+01 -1.6499215979159636e+01 -9.8805551174702813e+01 -6.2984101792184553e+01 4.6320747972221476e+01
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init_forces: ! |2
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1 5.5624629707449236e+00 2.5267482418430543e+01 1.7455837636840936e+01
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2 7.9890787589586321e+00 2.7334159704033394e+00 -4.4912609353132571e-01
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3 -1.0425196835647425e+01 -2.6562178960112570e-01 -8.1895349238880719e+00
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4 1.1707962985567560e+01 1.7218327488030280e+01 3.1325087294733294e+00
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5 -9.3643110515778645e+00 -8.4559142280632553e+00 -5.6302526571777651e+00
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6 1.0350319600938580e+01 -4.9631857700500754e+00 1.3208365081950475e+01
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7 -5.6912844039900792e+00 -2.4251805995355227e+00 2.0613962020942797e+01
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8 -4.5743413938317756e+00 -1.5518230536801214e+01 3.4794587310078304e+00
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9 5.9805709630208952e+00 1.3393459078961725e+00 9.3707724473467930e+00
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10 2.7103956409229447e+01 6.6911270479325857e+00 -1.0493307270086415e+01
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11 1.3722558978526875e+01 1.6234489016866654e+01 7.3386067316565002e+00
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12 -6.7120137869989485e+00 -3.2968581748914079e+00 -3.0247094646845269e+00
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13 3.2316909876695732e-01 -9.4124994191809961e+00 1.5011498933843111e+01
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14 1.0495738409782213e+01 -5.5134092504499392e+00 7.0159261877859711e+00
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15 -2.4305376000963623e+01 3.5756649720635800e+00 -2.2527734458099950e+01
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16 3.7161542095471747e+00 -2.8731595277798254e+00 -4.6050579724152074e+00
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17 -6.4799969742913088e-01 -5.7421866394270609e+00 -7.7264558967425989e+00
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18 -1.1907278574919933e-01 1.9026950648555808e+01 -5.6288253648040598e+00
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19 -5.7140919018073539e+00 -7.0170551648043977e+00 -1.0910882421346086e+01
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20 -1.4281381337219004e+01 3.0171248283637091e+00 -2.3009386215245646e+00
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21 1.1633764023235113e+01 4.1353445865936145e+00 -2.3739758259468601e+01
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22 -7.0623936613061824e+00 -1.2888281677363311e+01 1.3088657381724337e+01
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23 -3.6007151432280211e+00 1.1354615843908720e+00 4.2600301124271356e+00
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24 9.3346802233065116e+00 -1.4080250767719038e+01 8.5162255140264609e+00
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25 -7.8427474971079656e+00 -4.7754637246776079e+00 -1.9403747740982496e+01
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26 -3.7391228412677413e+00 1.9606663508176359e-01 4.7881550102383477e+00
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27 1.0563289436921391e-01 6.9013112204358711e+00 4.5648539408008304e+00
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28 -9.8360983166008218e+00 -7.1739355098872948e-01 -5.4182461340713486e+00
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29 -4.1099028712689627e+00 -9.5274215037112846e+00 -1.7962811812418344e+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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4.9266460967642843e+01 -5.9111413750583637e+01 1.4545481800287564e+02 3.5635963940478575e+01 -6.4251320017736717e+01 -1.2363508335441071e+02
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run_forces: ! |2
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1 -1.3719442909413937e+01 -4.9666156334765059e+00 8.7599181534335386e+00
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2 1.0391174870901938e+01 -8.6507911270806890e+00 2.1056097628746766e+00
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3 4.2495251233698275e+00 3.8437663925916445e+00 -3.5045009657490156e+00
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4 8.3932351062524155e+00 -2.0030337673750402e+00 3.8272790802088474e-01
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5 -3.2757253735836840e+00 -8.3325031298511232e-01 1.7152252455143778e+01
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6 -7.9733082813698939e+00 1.6777392958375097e+00 -1.4421849525714798e+01
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7 1.4630307032129375e+01 2.0436521539550192e+01 -4.1549025034832399e+00
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8 -1.0937454887747506e+01 1.3168617760103691e+01 2.5463421161558834e+01
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9 1.0985589841094063e+01 -2.4195564454330718e+01 -4.3241673350660701e+00
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10 6.3630015399831850e+00 -1.1927897676460454e+01 1.1025310238302538e+01
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11 -9.9220745946968036e-01 -8.5794641759877450e+00 1.8650992727478291e+00
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12 -1.3263925601780343e+01 -1.1515905270341566e+01 -9.6187877981563581e+00
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13 -6.1625444464780745e+00 1.1413958091348704e+01 -7.3441718444905773e+00
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14 1.3001579943448509e+00 3.7185212706389123e+01 -2.7912385686771604e+01
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15 -6.8717194465009470e+00 1.8419025200600061e+01 -5.0795914343055593e+00
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16 -1.9442609578275103e+01 2.4147187716181118e+00 2.5786155289050487e+00
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17 -1.6260303719465991e+01 -1.1801162696943075e+01 1.9673377485657529e+01
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18 1.4566204321128769e+01 -3.0235234907022587e+01 1.0905297377717281e+01
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19 -1.0074685751023591e+01 5.3873018678994198e+00 -1.7378513715604424e+01
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20 1.6064584839990744e+01 4.8406903684848972e+00 -8.5147142504480531e+00
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21 1.2639813979842121e+01 -9.4362927696862950e+00 -3.7870406042380140e+00
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22 3.1017290337441961e-01 1.4664671892692001e+01 5.8641592626050061e+00
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23 1.3393222536146498e+01 -1.9013710469117922e+00 6.8765390626419194e+00
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24 3.4310818063008952e-02 -1.4273017541160232e+01 6.0598981914849865e+00
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25 1.4161064695435657e+00 8.2913896919499308e+00 -5.5215547745837821e+00
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26 -5.6962178521803175e-01 -3.5765106637569533e+00 -5.5013272233283974e+00
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27 1.3653624914977991e+00 -5.9363949579710917e+00 7.6647361174567505e+00
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28 -1.6762592783918939e+00 -3.8420052862466951e+00 3.3757261594299082e+00
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29 -4.8829613489439101e+00 1.1930898708671284e+01 -1.2689180476040610e+01
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...
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