mirror of https://github.com/lammps/lammps.git
add tests for kspace styles using the pair style tester tool
This commit is contained in:
Axel Kohlmeyer
parent
fcec94579c
commit
ffe8e1c0e9
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@ -78,3 +78,11 @@ foreach(TEST ${ANGLE_TESTS})
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add_test(NAME ${TNAME} COMMAND angle_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
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set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
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endforeach()
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# kspace style tester, currently uses the pair style tool
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file(GLOB KSPACE_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/kspace-*.yaml)
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foreach(TEST ${KSPACE_TESTS})
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string(REGEX REPLACE "^.*kspace-(.*)\.yaml" "KSpaceStyle:\\1" TNAME ${TEST})
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add_test(NAME ${TNAME} COMMAND pair_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
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set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
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endforeach()
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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: Sat Jul 4 16:24:37 202
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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 ewald
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pre_commands: ! ""
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post_commands: ! |
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pair_modify mix arithmetic
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pair_modify table 0
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pair_modify compute no
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kspace_style ewald 1.0e-6
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kspace_modify gewald 0.3
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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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21 5.1865366949828340e-01 5.4317145701042313e-01 -1.1631741076591826e+00
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22 -2.9464392578389154e-01 -1.2315564069397771e-01 5.8314694239034537e-01
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23 -2.8787383348123141e-01 -2.9290360518755271e-01 5.5633005396803725e-01
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19 -2.5925238656641114e-01 -7.7445922519024368e-01 7.7104511596189840e-01
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18 7.3018610540764362e-01 1.5461055670151038e+00 -1.3881536264098457e+00
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20 -3.9378990654178680e-01 -7.0329956300491681e-01 7.3166048501802450e-01
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28 5.7108983323284834e-01 -9.1775706639800869e-01 5.4074973616906874e-01
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4 1.6297859881038013e-01 2.8852601805448030e-02 -7.8017660002613662e-02
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10 -5.1661247919076315e-02 1.1067475077169277e-01 -1.4424117291445063e-02
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11 -8.4669875945943968e-02 1.5095743463211175e-01 -3.9244483347652757e-02
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12 4.5741440577763515e-01 -4.2654712552449048e-01 3.4699693870060742e-02
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14 -1.7228226924755827e-01 1.3656996830861831e-01 1.0360775552908682e-02
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3 -3.4431684378643801e-02 -9.3072637218381445e-03 1.9955288801521635e-02
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6 5.6481531228200665e-01 4.1679985765871463e-01 -6.7651881147911153e-01
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7 -3.4209721978750263e-01 -3.9984396831970670e-01 3.9336252837675573e-01
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15 -1.3781820350751567e-01 8.5592039476758322e-02 -1.4389247636706383e-02
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8 -1.4129044569095472e-01 -6.1689555678793007e-01 3.3944432308292943e-01
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9 1.8222478940751916e-01 3.2011243047943372e-01 5.0862878355165030e-02
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16 -3.4310225376566400e-01 4.3356489402218990e-01 5.3260202948641322e-01
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17 1.3398758000490049e-01 -4.1297852445140776e-01 -7.8816943288763353e-01
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5 1.6019985134449477e-01 7.5436361467604754e-02 -3.7764143515459606e-02
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13 -1.5597032418106432e-01 1.1611461366044702e-01 2.6848241030334750e-02
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2 2.1693903829318817e-01 -2.7927861552229305e-01 -1.3475460244562354e-01
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1 -5.2206771887658943e-01 8.2092716641334329e-02 2.1545324956261508e-01
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27 -8.5924682160715782e-01 1.6508884428561106e+00 -9.3704327419507161e-01
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29 4.1169480682986315e-01 -8.0573566099654348e-01 4.4310526866546374e-01
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24 6.2598634622894167e-02 1.7443480404415288e+00 -2.7842233968885233e-01
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25 1.2975379714426077e-01 -7.0440473186448149e-01 2.2596057943898584e-01
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26 -2.2233830537492869e-01 -9.7471462858413116e-01 7.4488656828669883e-02
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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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21 5.2076835975486691e-01 4.5601795499973558e-01 -1.1110809178173753e+00
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22 -2.9120050706059641e-01 -8.0665791336783074e-02 5.6040742991458292e-01
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23 -2.8866170450889661e-01 -2.5716209793518796e-01 5.3128223623838711e-01
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19 -2.7088413374068859e-01 -7.9215425933650285e-01 7.5604613371755158e-01
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18 7.7397436657562158e-01 1.6015897231975136e+00 -1.3411009805732605e+00
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20 -4.2037849752144973e-01 -7.3410538126156533e-01 7.0882595972074158e-01
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28 5.7544277372884678e-01 -9.1125861496507965e-01 5.1442393569132128e-01
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4 1.6406845115729854e-01 2.7543539883769418e-02 -8.1678227354518865e-02
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10 -5.3387959585852449e-02 1.1160921489579331e-01 -1.9059202702325560e-02
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11 -8.6636270972111143e-02 1.5449691819383507e-01 -4.3272636382879377e-02
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12 4.6275716349434198e-01 -4.2637350337910229e-01 5.4575004324550480e-02
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14 -1.7360810164936916e-01 1.3766811932401099e-01 5.6897379083826688e-03
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3 -3.4147604853950062e-02 -9.1090627204342915e-03 2.1035912070905265e-02
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6 5.5863364748987443e-01 4.1079611179920561e-01 -7.0858771647783991e-01
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7 -3.4237649725585267e-01 -4.0311543472850014e-01 4.1426662722349883e-01
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15 -1.3806462022003005e-01 8.4210856059166131e-02 -2.2212680975988292e-02
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8 -1.2874171503181930e-01 -6.1355649693097880e-01 3.7351123939364295e-01
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9 1.7188247077160543e-01 3.1558133464946975e-01 2.9164486652103225e-02
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16 -3.5506080148101132e-01 4.4005918792192078e-01 5.1104392973553725e-01
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17 1.4397140841118727e-01 -4.0692481244891143e-01 -7.6547412744407850e-01
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5 1.5795249062185149e-01 7.5138560194176501e-02 -4.3111401163038729e-02
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13 -1.5766852192008335e-01 1.1681031599219645e-01 2.0747636179675545e-02
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2 2.0274903616148196e-01 -2.8569598893839182e-01 -1.4769032550284392e-01
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1 -5.0867482734735914e-01 8.3574364736602638e-02 2.3859366585165909e-01
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27 -8.6788944488631092e-01 1.6456010755499724e+00 -8.8866425392486648e-01
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29 4.1466363894324065e-01 -8.0453174714178211e-01 4.1596367608693868e-01
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24 7.6971773481289488e-02 1.6938942477865231e+00 -2.6190446160899106e-01
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25 1.1759949732622851e-01 -6.8186152759768226e-01 2.1305657333424061e-01
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26 -2.2405386988235390e-01 -9.4807680646299108e-01 6.5202747884286760e-02
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...
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@ -0,0 +1,89 @@
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---
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lammps_version: 30 Jun 2020
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date_generated: Sat Jul 4 16:24:16 202
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epsilon: 5e-14
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prerequisites: ! |
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atom full
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pair coul/msm
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kspace msm
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pre_commands: ! ""
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post_commands: ! |
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pair_modify compute no
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kspace_style msm 1.0e-4
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kspace_modify cutoff/adjust no
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kspace_modify pressure/scalar no # required for USER-OMP with msm
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input_file: in.fourmol
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pair_style: coul/msm 12.0
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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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8 1.6854633689262176e-02 -5.3889877013588897e-02 -1.8285642394974652e-01
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10 -2.0672900504789076e-02 1.6267660397450753e-02 3.1642325617085749e-02
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11 -2.6077347154308362e-02 2.5698647975433354e-02 3.9926142487441321e-02
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12 1.3654719159291959e-01 -4.6387879848293581e-02 -1.2630362459819144e-01
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13 -5.8109748793923867e-02 2.0198435165201065e-02 4.3686597342588833e-02
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14 -4.1188291677340401e-02 1.5483839448333378e-02 3.3581503274580475e-02
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21 3.8912194870992411e-01 -1.8828921633907061e-01 -2.4484558396330772e-01
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22 -2.1179780459421113e-01 1.1630259668318758e-01 5.7538328830163223e-02
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23 -1.5378773433013196e-01 8.2471585685037790e-02 8.8670855699777451e-02
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2 2.8269278524385981e-02 -3.4942207920179560e-02 1.0640770297542697e-01
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3 -8.1680189465386487e-03 -4.8785986221933948e-04 -5.6695928705039408e-03
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4 4.7243507011203875e-02 5.7225810677036214e-03 2.2981157415777751e-02
|
||||
6 8.8800593109410506e-02 3.0616972893154053e-02 1.7757857593900081e-01
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7 -5.0486939698542926e-02 -4.9269456481661235e-02 -1.4635709147687803e-01
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19 -1.1497979411501752e-01 -9.8017275380857638e-02 6.3040972959571770e-02
|
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15 -4.1921005103050787e-02 4.6161233544482179e-03 4.0635456166781297e-02
|
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18 2.9446307550914391e-01 2.1107871134197267e-01 -2.3822295188757561e-01
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||||
20 -1.7622648355130471e-01 -1.3725908418675883e-01 1.0944379079200225e-01
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9 -1.8208650616643934e-02 2.4182790534936032e-02 9.4524210516868185e-02
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27 -3.3273527730870717e-01 2.9848870486028883e-02 -1.1257620438329453e-01
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28 2.1291483938325045e-01 -4.0520384302646095e-02 8.8122927793408815e-02
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29 1.5537778047382528e-01 2.1826593660998664e-02 4.1685376599454566e-02
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16 -2.2170937444674826e-01 1.5851926934095659e-01 1.9868545500611781e-01
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17 1.6534628352924507e-01 -1.4039310969049748e-01 -1.0077971131805565e-01
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1 -1.2431042274554520e-01 1.9802439635164294e-02 -1.2934560805652109e-01
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5 4.3987668885808254e-02 2.8248082526437083e-03 1.9808257579061947e-02
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25 -4.8606884549553260e-02 -7.5467587141116996e-02 -5.3747830520043643e-02
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24 2.1889058460877792e-01 1.9224905198267170e-01 2.0132393658378891e-01
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26 -1.4967846816434563e-01 -1.1230654336245335e-01 -1.1936419612620909e-01
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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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8 2.0529391217276313e-02 -5.6229104146331463e-02 -1.6966239180338430e-01
|
||||
10 -2.1260287609426037e-02 1.6896602480217661e-02 2.9805778614241166e-02
|
||||
11 -2.6787203590662192e-02 2.7002448821367347e-02 3.7866163729568809e-02
|
||||
12 1.3927684617084721e-01 -4.7499913344737785e-02 -1.1937480424050728e-01
|
||||
13 -5.8902152396003826e-02 2.0637558263331083e-02 4.1449659923341826e-02
|
||||
14 -4.2055621175489395e-02 1.5988551318080933e-02 3.1691352487934213e-02
|
||||
21 3.9431124250062455e-01 -2.0865402929544438e-01 -2.3516889054524270e-01
|
||||
22 -2.1464373504867226e-01 1.2609160477017470e-01 5.6063357195067547e-02
|
||||
23 -1.5462425801748647e-01 9.1610017953232106e-02 8.5280739401894123e-02
|
||||
2 2.4443448954388814e-02 -3.8871920428097999e-02 9.9786657535481771e-02
|
||||
3 -8.1103385046785870e-03 -4.4038690641984909e-04 -5.1479708255539221e-03
|
||||
4 4.7356392723137478e-02 5.3496606673623824e-03 2.0930641412981482e-02
|
||||
6 8.6205325437296670e-02 3.1132151345670982e-02 1.6403496748115701e-01
|
||||
7 -4.8367922084493462e-02 -5.0733818464368745e-02 -1.3677089016914162e-01
|
||||
19 -1.1862451953929101e-01 -1.0492932711074587e-01 6.3193927386419380e-02
|
||||
15 -4.2539948683218476e-02 4.3351294215930305e-03 3.8232440914748929e-02
|
||||
18 3.0499468408055963e-01 2.2852044290546555e-01 -2.3090422749929418e-01
|
||||
20 -1.8235374654924874e-01 -1.4741020976340594e-01 1.0779510619260978e-01
|
||||
9 -2.0919460267992115e-02 2.5416730672516093e-02 8.6327071965656921e-02
|
||||
27 -3.3313001103513895e-01 2.9233201786272634e-02 -1.0541289395459620e-01
|
||||
28 2.1352188632351718e-01 -3.9316658291593511e-02 8.2922389883488268e-02
|
||||
29 1.5542041771094059e-01 2.2020272278419181e-02 3.7340381181198701e-02
|
||||
16 -2.2510467034624776e-01 1.6316164467757852e-01 1.8773843594214473e-01
|
||||
17 1.6812720929312874e-01 -1.4281858232747241e-01 -9.2519399920476475e-02
|
||||
1 -1.2074180601843908e-01 2.3119965975574454e-02 -1.1855151386610419e-01
|
||||
5 4.3722499283368813e-02 2.9084411025684402e-03 1.7532314875818043e-02
|
||||
25 -5.3068186518768275e-02 -7.6798200522567334e-02 -5.5933369221127897e-02
|
||||
24 2.2457634351109992e-01 1.9425829869099293e-01 1.9852929969619143e-01
|
||||
26 -1.5210252771717556e-01 -1.1352200866277845e-01 -1.1787522435544508e-01
|
||||
...
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@ -0,0 +1,93 @@
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---
|
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lammps_version: 30 Jun 2020
|
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date_generated: Sat Jul 4 16:31:50 202
|
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epsilon: 5e-14
|
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prerequisites: ! |
|
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atom full
|
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pair coul/msm
|
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kspace msm/cg
|
||||
pre_commands: ! ""
|
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post_commands: ! |
|
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set atom 22*23 charge 0.0
|
||||
set atom 25*26 charge 0.0
|
||||
set atom 28*29 charge 0.0
|
||||
set type 5 charge 0.0
|
||||
pair_modify compute no
|
||||
kspace_style msm/cg 1.0e-4
|
||||
kspace_modify cutoff/adjust no
|
||||
kspace_modify pressure/scalar no # required for USER-OMP with msm
|
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input_file: in.fourmol
|
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pair_style: coul/msm 12.0
|
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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
|
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init_forces: ! |2
|
||||
8 1.9098332827332037e-01 -1.7038437169495149e-01 -7.0528717696915974e-02
|
||||
10 -3.7227528513870740e-02 3.4000589438744747e-02 1.2821885237836126e-02
|
||||
11 -4.7187604130568883e-02 4.7054362471864793e-02 1.4123724717292232e-02
|
||||
12 1.5935363342172135e-01 -9.9011041353291002e-02 -5.3189687115617931e-02
|
||||
13 -4.8661314295324401e-02 3.6378574474538385e-02 1.6331990526451255e-02
|
||||
14 -5.1670587450935085e-02 2.8434369312246469e-02 1.4892499425358191e-02
|
||||
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
2 -6.3803798860752908e-02 -9.8846455225958058e-02 6.0360708033755636e-02
|
||||
3 -4.8954246963172623e-04 -2.5531455778528099e-04 -2.0697546794159350e-03
|
||||
4 1.9646425136223420e-02 -4.2178815801842042e-03 1.3037507452514387e-02
|
||||
6 -1.2183707837811819e-01 1.1021614933614868e-01 8.4976234531387793e-02
|
||||
7 1.4113774400564663e-01 -1.1309454167721959e-01 -9.7621024708978293e-02
|
||||
19 -1.7427550285046342e-01 -1.4983923918077546e-01 1.0789288885106534e-01
|
||||
15 -5.2529892688885652e-02 1.7652304932172073e-02 1.9480893863568292e-02
|
||||
18 3.9271909538354588e-01 3.2257764528977328e-01 -2.5211226693753880e-01
|
||||
20 -1.8928226007050641e-01 -1.9160709381943167e-01 1.1104534952464629e-01
|
||||
9 -1.2634281349724816e-01 9.7580685222628416e-02 2.7586059016072959e-02
|
||||
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
16 -2.7239028975183571e-01 2.5159165644314835e-01 1.1068980752736347e-01
|
||||
17 2.4384258586378546e-01 -2.2561017266098474e-01 -7.9055930453587428e-02
|
||||
1 2.9445720181584745e-02 1.0013407583491180e-01 -3.8229781275868159e-02
|
||||
5 8.2665307044649458e-03 6.3935521690336060e-03 -1.1084304299826867e-03
|
||||
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
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
|
||||
8 1.9304947993320218e-01 -1.7075382981210416e-01 -6.3093569819880707e-02
|
||||
10 -3.7578410717493078e-02 3.4375124978641168e-02 1.1752529513488054e-02
|
||||
11 -4.7632296836546704e-02 4.7992217820297237e-02 1.2584028400530821e-02
|
||||
12 1.6127852717488811e-01 -9.9008224708952527e-02 -4.8549941777900167e-02
|
||||
13 -4.9138501080648510e-02 3.6328689953309810e-02 1.4985998901335892e-02
|
||||
14 -5.2380283542764028e-02 2.8695223028951909e-02 1.3129766695353123e-02
|
||||
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
2 -6.6160643538094296e-02 -1.0356331082127954e-01 5.4961017474437220e-02
|
||||
3 -4.9048984755960159e-04 -9.5676672574722217e-05 -1.7527134572584472e-03
|
||||
4 1.9881095034657546e-02 -4.7850819868125536e-03 1.1570748473501674e-02
|
||||
6 -1.2299386501469985e-01 1.0840561812473495e-01 7.5394678802347931e-02
|
||||
7 1.4228329859676106e-01 -1.1334108473575778e-01 -8.7652956372483007e-02
|
||||
19 -1.7814646520619506e-01 -1.5424841281527338e-01 1.0136034621772110e-01
|
||||
15 -5.3164798901542354e-02 1.7263667381788469e-02 1.7890487256162980e-02
|
||||
18 4.0164193113751134e-01 3.3483287244526583e-01 -2.3548690868165364e-01
|
||||
20 -1.9401354132901735e-01 -1.9886601783122751e-01 1.0344630710537639e-01
|
||||
9 -1.2781532562408113e-01 9.7588980627559010e-02 2.4360607584706644e-02
|
||||
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
16 -2.7405663268345792e-01 2.5602841995090170e-01 1.0606033807750762e-01
|
||||
17 2.4527019222400437e-01 -2.2886981942574974e-01 -7.7292142243327353e-02
|
||||
1 3.1582134727843630e-02 1.0525330639053641e-01 -3.2324460322267601e-02
|
||||
5 8.2802936115708350e-03 5.8888427269479663e-03 -1.9943351711580902e-03
|
||||
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
...
|
||||
|
|
@ -0,0 +1,88 @@
|
|||
---
|
||||
lammps_version: 30 Jun 2020
|
||||
date_generated: Sat Jul 4 16:24:22 202
|
||||
epsilon: 7.5e-14
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
pair coul/long
|
||||
kspace pppm
|
||||
pre_commands: ! ""
|
||||
post_commands: ! |
|
||||
pair_modify compute no
|
||||
kspace_style pppm 1.0e-6
|
||||
kspace_modify gewald 0.3
|
||||
input_file: in.fourmol
|
||||
pair_style: coul/long 8.0
|
||||
pair_coeff: ! |
|
||||
* *
|
||||
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
|
||||
21 5.1856078926614546e-01 5.4286369838352699e-01 -1.1629548434823531e+00
|
||||
22 -2.9453203152655405e-01 -1.2298517567747463e-01 5.8298446261040782e-01
|
||||
23 -2.8798525475710529e-01 -2.9277384277527774e-01 5.5631883166904628e-01
|
||||
19 -2.5943625025418654e-01 -7.7424664728587522e-01 7.7105598737678260e-01
|
||||
18 7.3073447759345089e-01 1.5456517688814524e+00 -1.3881786173290165e+00
|
||||
20 -3.9409193260988501e-01 -7.0311103001458264e-01 7.3171724652214931e-01
|
||||
28 5.7118802253451917e-01 -9.1790362039827855e-01 5.4063664700585301e-01
|
||||
4 1.6298334373562443e-01 2.8852998088186425e-02 -7.8001870103674154e-02
|
||||
10 -5.1688860353236589e-02 1.1069131959908671e-01 -1.4422029744161480e-02
|
||||
11 -8.4689878918105269e-02 1.5099315110947911e-01 -3.9231342126204188e-02
|
||||
12 4.5754413540574290e-01 -4.2644798683690410e-01 3.4587713233253971e-02
|
||||
14 -1.7231427615749528e-01 1.3653099035839830e-01 1.0392517888507409e-02
|
||||
3 -3.4442019165638028e-02 -9.3084265599194874e-03 1.9948062571124484e-02
|
||||
6 5.6503043686117405e-01 4.1669523647698320e-01 -6.7638762712651512e-01
|
||||
7 -3.4224573570118516e-01 -3.9969025602522534e-01 3.9331747529410527e-01
|
||||
15 -1.3787738509698347e-01 8.5569383216123673e-02 -1.4365596072224287e-02
|
||||
8 -1.4133104801408738e-01 -6.1685378954692482e-01 3.3931746208503027e-01
|
||||
9 1.8219762821810317e-01 3.2009822401929577e-01 5.0881307357289934e-02
|
||||
16 -3.4322564010548312e-01 4.3371633953160166e-01 5.3259611401138551e-01
|
||||
17 1.3414272886699793e-01 -4.1322529572771644e-01 -7.8812435933765979e-01
|
||||
5 1.6024289196964533e-01 7.5428818157230709e-02 -3.7746220978715959e-02
|
||||
13 -1.5596780753830558e-01 1.1607584778590280e-01 2.6865880696619902e-02
|
||||
2 2.1712968366442176e-01 -2.7928074334318026e-01 -1.3471540076656802e-01
|
||||
1 -5.2239274535568314e-01 8.2051545744881466e-02 2.1533594847972076e-01
|
||||
27 -8.5917998510192983e-01 1.6512375326941557e+00 -9.3680672362601536e-01
|
||||
29 4.1157232663919069e-01 -8.0588020505345637e-01 4.4297396570656278e-01
|
||||
24 6.2753212217437501e-02 1.7443957830145815e+00 -2.7814103479849506e-01
|
||||
25 1.2986161832727383e-01 -7.0443921770565177e-01 2.2578528867489417e-01
|
||||
26 -2.2254044464386455e-01 -9.7470640011041609e-01 7.4360754308868779e-02
|
||||
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
|
||||
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
|
||||
19 -2.7106696803117064e-01 -7.9194312531475608e-01 7.5606651125297675e-01
|
||||
18 7.7452008907550252e-01 1.6011444029485182e+00 -1.3411322152836536e+00
|
||||
20 -4.2067655880426469e-01 -7.3392054862184575e-01 7.0888202878660511e-01
|
||||
28 5.7554532106965894e-01 -9.1140444835486800e-01 5.1430957288504053e-01
|
||||
4 1.6407381836362508e-01 2.7543938443804754e-02 -8.1661581263582694e-02
|
||||
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|
||||
11 -8.6656970143397835e-02 1.5453217862588842e-01 -4.3260381230061914e-02
|
||||
12 4.6288691229484780e-01 -4.2627837697985460e-01 5.4462739307820834e-02
|
||||
14 -1.7364037400975366e-01 1.3763067517397995e-01 5.7227400340144263e-03
|
||||
3 -3.4158170718364404e-02 -9.1103261103567309e-03 2.1028676255224140e-02
|
||||
6 5.5884729319027959e-01 4.1070142887655381e-01 -7.0845348552640675e-01
|
||||
7 -3.4252252488516066e-01 -4.0296980848156633e-01 4.1421689597710110e-01
|
||||
15 -1.3812467553300772e-01 8.4189156813104071e-02 -2.2189341317061961e-02
|
||||
8 -1.2877561673829283e-01 -6.1352311819313976e-01 3.7338100957587267e-01
|
||||
9 1.7184965305565320e-01 3.1557352532666366e-01 2.9184166085517198e-02
|
||||
16 -3.5518552554301230e-01 4.4020942653600509e-01 5.1103809754957041e-01
|
||||
17 1.4412978936104159e-01 -4.0716931333084577e-01 -7.6542748703258823e-01
|
||||
5 1.5799678256598612e-01 7.5131693181657300e-02 -4.3093731729494773e-02
|
||||
13 -1.5766510975402218e-01 1.1677248221389504e-01 2.0765584899621815e-02
|
||||
2 2.0293760437213748e-01 -2.8570861986354196e-01 -1.4764907529922344e-01
|
||||
1 -5.0900177524332380e-01 8.3541312360770559e-02 2.3847626933913957e-01
|
||||
27 -8.6783221113018416e-01 1.6459489466934927e+00 -8.8842216340655056e-01
|
||||
29 4.1454386992115411e-01 -8.0467652760281361e-01 4.1582695595428282e-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
|
||||
...
|
||||
|
|
@ -0,0 +1,92 @@
|
|||
---
|
||||
lammps_version: 30 Jun 2020
|
||||
date_generated: Sat Jul 4 16:32:01 202
|
||||
epsilon: 7.5e-14
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
pair coul/long
|
||||
kspace pppm/cg
|
||||
pre_commands: ! ""
|
||||
post_commands: ! |
|
||||
set atom 22*23 charge 0.0
|
||||
set atom 25*26 charge 0.0
|
||||
set atom 28*29 charge 0.0
|
||||
set type 5 charge 0.0
|
||||
pair_modify compute no
|
||||
kspace_style pppm/cg 1.0e-6
|
||||
kspace_modify gewald 0.3
|
||||
input_file: in.fourmol
|
||||
pair_style: coul/long 8.0
|
||||
pair_coeff: ! |
|
||||
* *
|
||||
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
|
||||
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
19 -3.2812987976759644e-01 -8.1654277506424433e-01 9.6628327138680947e-01
|
||||
18 9.0711753065407197e-01 1.6157336473023263e+00 -1.6708191809635238e+00
|
||||
20 -4.4090177907687206e-01 -7.7838783137249912e-01 8.4583048867481425e-01
|
||||
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
4 1.3913539877995293e-01 2.2591757798275315e-03 -4.0397816193944613e-02
|
||||
10 -1.4119088048501882e-01 1.7101059256234674e-01 -2.1093128275588843e-02
|
||||
11 -1.9802109162868770e-01 2.3799905238132363e-01 -6.9205308272233729e-02
|
||||
12 5.9829442228003460e-01 -6.6570589694338889e-01 1.8052289946052447e-01
|
||||
14 -2.1057539442776216e-01 1.9833568369952351e-01 -4.3863660550604380e-02
|
||||
3 -2.0405952297641711e-02 -7.8572370620207509e-03 1.6901994166300244e-02
|
||||
6 1.6642601835640428e-02 5.4813636460583826e-01 -5.9948263006137181e-01
|
||||
7 7.4422159409041455e-02 -5.2976037824286260e-01 2.8745376504092163e-01
|
||||
15 -1.8510184013940739e-01 1.4558620355697388e-01 -6.3736986322272177e-02
|
||||
8 5.1715645698484136e-01 -8.4224353212928849e-01 3.9252943496496401e-01
|
||||
9 -2.8698074414725644e-01 3.8846246184711297e-01 -8.8735165696061394e-02
|
||||
16 -8.7068540567994446e-01 8.0781838347116530e-01 7.4023620199055895e-01
|
||||
17 6.8573068239024604e-01 -5.4365714223217854e-01 -9.1523962812961923e-01
|
||||
5 7.8220840962476321e-02 5.8018673691041286e-02 -6.0298251586383647e-02
|
||||
13 -1.4432183109305963e-01 2.1119613677613439e-01 -3.7953547334912435e-02
|
||||
2 7.2367296933642605e-02 -2.6377287441660424e-01 -7.6051513821789138e-02
|
||||
1 -2.6277259148670029e-01 6.3371291789473080e-02 2.5711876152341273e-01
|
||||
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
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
|
||||
21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
19 -3.4101870572315529e-01 -8.2840317570845334e-01 9.3657904772766076e-01
|
||||
18 9.4795190549104413e-01 1.6607978960168899e+00 -1.6003547491287762e+00
|
||||
20 -4.6581300504277079e-01 -8.0258437941651817e-01 8.0884475080737095e-01
|
||||
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
4 1.4007637687058852e-01 6.0294233349724097e-04 -4.4118635982017075e-02
|
||||
10 -1.4130393273230371e-01 1.7154601844601167e-01 -2.4319589810512892e-02
|
||||
11 -1.9820651458435656e-01 2.3998861307221755e-01 -7.2850168561931314e-02
|
||||
12 6.0180481293740029e-01 -6.6352386739919189e-01 1.9241766558675899e-01
|
||||
14 -2.1221325118484802e-01 1.9911652392243312e-01 -4.7359593324180368e-02
|
||||
3 -2.0381925802263216e-02 -7.4169903634883827e-03 1.7718770630259381e-02
|
||||
6 1.8472776517392236e-02 5.4080910460464371e-01 -6.2683322637258831e-01
|
||||
7 7.1172361943358894e-02 -5.3339808852688553e-01 3.1182624682757953e-01
|
||||
15 -1.8584239277230100e-01 1.4355785962059972e-01 -6.8625732013099072e-02
|
||||
8 5.1931682876258478e-01 -8.4009257264924786e-01 4.1437713723636871e-01
|
||||
9 -2.8926485235033661e-01 3.8545218869697995e-01 -9.6445715585120301e-02
|
||||
16 -8.6818324744564379e-01 8.1248951063969599e-01 7.2669223824162077e-01
|
||||
17 6.8330419262914510e-01 -5.4635175697697436e-01 -9.0599066050100585e-01
|
||||
5 7.7661555892458781e-02 5.6660597072423394e-02 -6.2527393985284924e-02
|
||||
13 -1.4512210035912929e-01 2.1001807770143230e-01 -4.0833849803347325e-02
|
||||
2 6.0317817543279174e-02 -2.7726219497773258e-01 -9.2328466795041211e-02
|
||||
1 -2.5272870059014418e-01 7.7993693891669019e-02 2.7413192480528514e-01
|
||||
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
|
||||
...
|
||||
|
|
@ -0,0 +1,90 @@
|
|||
---
|
||||
lammps_version: 30 Jun 2020
|
||||
date_generated: Sat Jul 4 16:24:28 202
|
||||
epsilon: 1e-13
|
||||
prerequisites: ! |
|
||||
atom full
|
||||
pair tip4p/long
|
||||
kspace pppm/tip4p
|
||||
pre_commands: ! |
|
||||
variable newton_pair delete
|
||||
variable newton_pair index on
|
||||
post_commands: ! |
|
||||
pair_modify compute no
|
||||
kspace_style pppm/tip4p 1.0e-6
|
||||
kspace_modify gewald 0.3
|
||||
input_file: in.fourmol
|
||||
pair_style: tip4p/long 5 2 5 1 0.15 10.0
|
||||
pair_coeff: ! |
|
||||
* *
|
||||
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
|
||||
8 1.1921051999659532e-02 -6.6503918133869055e-01 3.6457469662832587e-01
|
||||
10 -7.2960414851980515e-02 1.2459882570790733e-01 -2.0557716969857687e-02
|
||||
11 -1.0864385068999977e-01 1.7076025996515692e-01 -5.0747096161302414e-02
|
||||
12 4.8652542445346686e-01 -4.7999566127101656e-01 8.6577016468767379e-02
|
||||
13 -1.5505219503345941e-01 1.3668728881541059e-01 2.3620779196346078e-03
|
||||
14 -1.7702961002752693e-01 1.4726459116336785e-01 -5.8241115232852544e-03
|
||||
21 2.7191955094066944e-01 2.3592012427573444e-01 -4.3880351204153095e-01
|
||||
22 -1.5281287443492195e-01 1.7047539507905031e-02 2.4501695421454467e-01
|
||||
23 -1.6433850795141611e-01 -1.6112835784404433e-01 2.0054716469839456e-01
|
||||
2 2.1133683960973745e-01 -2.6863101617815471e-01 -1.0257536104562640e-01
|
||||
3 -3.2007450377182521e-02 -8.5824787767274768e-03 1.9056083072171708e-02
|
||||
4 1.6015900323129503e-01 2.0046662556320961e-02 -6.9115714581014079e-02
|
||||
6 4.5048678956625748e-01 4.3413340867398648e-01 -6.5941453799117833e-01
|
||||
7 -2.6428461189109337e-01 -4.1576174966615725e-01 3.6714823423577370e-01
|
||||
19 -2.6581236047254825e-01 -7.9371904002643301e-01 8.2500579422256992e-01
|
||||
15 -1.4813444730152320e-01 1.0169696956939388e-01 -2.7471996121832182e-02
|
||||
18 7.5295016829067707e-01 1.5809149798801962e+00 -1.4824514952710208e+00
|
||||
20 -4.0051255403603270e-01 -7.3079579085126212e-01 7.7304133158588817e-01
|
||||
9 7.1395916732501286e-02 3.4478312678448186e-01 8.6964815962829040e-03
|
||||
27 -5.8419070747836588e-01 8.8702468383613242e-01 -5.8766083085628029e-01
|
||||
28 4.3685554856863890e-01 -5.0281523811716922e-01 3.5851691907775890e-01
|
||||
29 2.2141953278896287e-01 -4.2425048718040281e-01 2.5409707750424182e-01
|
||||
16 -4.8967391063528742e-01 5.2911039562682749e-01 5.3547659819298044e-01
|
||||
17 2.9812723898590610e-01 -4.4985167893831207e-01 -7.8174248792896894e-01
|
||||
1 -5.0659134677314954e-01 6.3236387648241049e-02 2.0345252420205118e-01
|
||||
5 1.4373116828850599e-01 6.8642461915548458e-02 -4.1989955714487777e-02
|
||||
25 9.7603553846683441e-02 -3.6007435676382482e-01 8.8424329228928719e-02
|
||||
24 1.6352022150194268e-01 1.0183892035491851e+00 -3.9698469622959955e-03
|
||||
26 -2.5590716685041681e-01 -6.1961187252360139e-01 -5.9668619679632121e-02
|
||||
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
|
||||
8 2.1750663630862879e-02 -6.6107455002064497e-01 3.9548880092737321e-01
|
||||
10 -7.4182059400476397e-02 1.2527324719157631e-01 -2.4725407105719986e-02
|
||||
11 -1.1001056908727042e-01 1.7379666841671579e-01 -5.4471136162800235e-02
|
||||
12 4.9120166434758927e-01 -4.7880127390382993e-01 1.0426194608298796e-01
|
||||
13 -1.5654516872337484e-01 1.3676941444076834e-01 -2.7143405414484542e-03
|
||||
14 -1.7835613370095138e-01 1.4823639812367995e-01 -1.0191553664168348e-02
|
||||
21 2.7395343006383405e-01 1.8475152808644335e-01 -4.1038545618012684e-01
|
||||
22 -1.5079203752403914e-01 4.2476685034005000e-02 2.3252787926638796e-01
|
||||
23 -1.6542016451010194e-01 -1.4166824269928646e-01 1.8686936039598995e-01
|
||||
2 1.9686628676608359e-01 -2.7647992818485440e-01 -1.1682378805001441e-01
|
||||
3 -3.1740476737278839e-02 -8.3322063559251886e-03 2.0091489406047627e-02
|
||||
4 1.6104327372087407e-01 1.8740359343432603e-02 -7.2842923742213808e-02
|
||||
6 4.4582081641640081e-01 4.2765975618869406e-01 -6.9065804140923281e-01
|
||||
7 -2.6491830003856898e-01 -4.1932903961888013e-01 3.8920400508111164e-01
|
||||
19 -2.7758996834428540e-01 -8.0979184496537215e-01 8.0581380576548423e-01
|
||||
15 -1.4835095818811750e-01 1.0002635324433976e-01 -3.4651819219856168e-02
|
||||
18 7.9580551193667981e-01 1.6330892845776124e+00 -1.4280843933893035e+00
|
||||
20 -4.2643861717347870e-01 -7.5953834998145642e-01 7.4633957491615588e-01
|
||||
9 6.3138767419148076e-02 3.3960523387770963e-01 -9.4174074595916365e-03
|
||||
27 -5.8762776661022798e-01 8.8370142352479475e-01 -5.6114171007003544e-01
|
||||
28 4.3825401851051293e-01 -4.9857983011401458e-01 3.4381309450929098e-01
|
||||
29 2.2363392285922160e-01 -4.2417186007794400e-01 2.3903729312586630e-01
|
||||
16 -4.9694734554213971e-01 5.3366133353882772e-01 5.1699845182335014e-01
|
||||
17 3.0356874594834365e-01 -4.4479707602841817e-01 -7.6330195947789004e-01
|
||||
1 -4.9219502771896501e-01 6.7825997224847945e-02 2.2598593166601669e-01
|
||||
5 1.4169065562126218e-01 6.8087179469616468e-02 -4.6611712468708329e-02
|
||||
25 8.7121200182391528e-02 -3.4920803755081598e-01 8.2914509369063472e-02
|
||||
24 1.7089946501654973e-01 9.9278766934932650e-01 -2.2010464152487264e-03
|
||||
26 -2.5363382914047833e-01 -6.0471629213094835e-01 -6.1123446978768432e-02
|
||||
...
|
||||
Loading…
Reference in New Issue