102 lines
5.5 KiB
YAML
102 lines
5.5 KiB
YAML
---
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lammps_version: 10 Feb 2021
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tags: slow
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date_generated: Fri Feb 26 23:09:31 2021
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epsilon: 2.5e-13
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skip_tests: intel
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prerequisites: ! |
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atom full
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pair lj/long/coul/long
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kspace pppm/disp
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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 pppm/disp 1.0e-5
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kspace_modify gewald 0.3
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kspace_modify force/disp/real 0.001
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kspace_modify force/disp/kspace 0.005
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kspace_modify diff ad
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input_file: in.fourmol
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pair_style: lj/long/coul/long long long 8.0
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pair_coeff: ! |
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1 1 0.02 2.5
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2 2 0.005 1.0
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2 4 0.005 0.5
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3 3 0.02 3.2
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4 4 0.015 3.1
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5 5 0.015 3.1
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extract: ! |
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epsilon 2
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sigma 2
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cut_coul 0
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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 -5.2063665240580304e-01 8.3117174771044994e-02 2.1710553061105919e-01
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2 2.1601827260236847e-01 -2.8016528049927236e-01 -1.3591952614670588e-01
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3 -3.4432215176582161e-02 -9.2969634192587840e-03 1.9961232370677446e-02
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4 1.6306726209806033e-01 2.8786549069047165e-02 -7.8208050743167903e-02
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5 1.6009445181310883e-01 7.5390408181996160e-02 -3.8094767180636785e-02
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6 5.6298151562100762e-01 4.1542447598654658e-01 -6.7791198174917133e-01
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7 -3.4300451974980500e-01 -3.9964506991054849e-01 3.9320824352606026e-01
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8 -1.4142515692900004e-01 -6.1660561002020808e-01 3.3900672595857140e-01
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9 1.8213225561965096e-01 3.2051754859596393e-01 4.8853859046917199e-02
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10 -5.1723639442303203e-02 1.1066301783222390e-01 -1.4630807761208302e-02
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11 -8.4678058369544423e-02 1.5112790273586052e-01 -3.8738044897580211e-02
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12 4.5699904505903677e-01 -4.2669026930667636e-01 3.4269645808188268e-02
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13 -1.5598835969251931e-01 1.1631509525063176e-01 2.7153412789879639e-02
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14 -1.7221337203050516e-01 1.3669712677783563e-01 1.0369878812339910e-02
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15 -1.3782779344391230e-01 8.5593474649625828e-02 -1.4720273031405258e-02
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16 -3.4369316088907587e-01 4.3346685868907336e-01 5.3236256256457959e-01
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17 1.3538278753205454e-01 -4.1462545726541405e-01 -7.8796138998558574e-01
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18 7.3415233880806918e-01 1.5438361926483080e+00 -1.3966000629331021e+00
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19 -2.6063767988527092e-01 -7.7482774729450687e-01 7.7091062731972437e-01
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20 -3.9385562601055984e-01 -7.0172487075387224e-01 7.3370273486582926e-01
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21 5.1733050331473385e-01 5.4559610538894554e-01 -1.1689506336009874e+00
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22 -2.9387190573339306e-01 -1.2189007494364081e-01 5.8134095059864566e-01
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23 -2.8706798326024441e-01 -2.9348783341522749e-01 5.5777413375150087e-01
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24 6.6457368022480215e-02 1.7439494242325981e+00 -2.7726651502712907e-01
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25 1.2870877789543181e-01 -7.0262682838938462e-01 2.2742569486907904e-01
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26 -2.2250574243712537e-01 -9.7585470988712553e-01 7.4660935648110785e-02
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27 -8.5844122383306787e-01 1.6509125140839234e+00 -9.3102293070927045e-01
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28 5.7189426742634641e-01 -9.1541730629929896e-01 5.3936973405364341e-01
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29 4.1117277680741127e-01 -8.0575703425866285e-01 4.4334214960702872e-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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1 -5.1946341889849312e-01 8.3342412211911271e-02 2.1950445690422138e-01
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2 2.1467946062791135e-01 -2.8090698751565413e-01 -1.3725116873680446e-01
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3 -3.4413241351754477e-02 -9.2794362966421781e-03 2.0073550283003835e-02
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4 1.6321449178224340e-01 2.8665407645607988e-02 -7.8590087589999483e-02
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5 1.5991282811013893e-01 7.5377048928172638e-02 -3.8643525681887274e-02
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6 5.6258181284528852e-01 4.1496830517460553e-01 -6.8120358569469386e-01
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7 -3.4318549008870414e-01 -4.0010371315964555e-01 3.9531257005727610e-01
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8 -1.4030252770931945e-01 -6.1643349151149252e-01 3.4247382914884938e-01
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9 1.8118332548221622e-01 3.2015664251519416e-01 4.6650269281676086e-02
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10 -5.1889991517941540e-02 1.1078031964521004e-01 -1.5096528564649646e-02
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11 -8.4867327433075970e-02 1.5150777144042321e-01 -3.9143230124924662e-02
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12 4.5759056206613674e-01 -4.2674434043432430e-01 3.6239828789925238e-02
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13 -1.5618729073343188e-01 1.1640826892104200e-01 2.6554627043777635e-02
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14 -1.7236728967072626e-01 1.3682679559495672e-01 9.9154104239146321e-03
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15 -1.3787458711741488e-01 8.5462418906941659e-02 -1.5499146149008788e-02
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16 -3.4488189204985270e-01 4.3423058754252042e-01 5.3019720473429077e-01
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17 1.3633701681707619e-01 -4.1413175407917729e-01 -7.8570904583243639e-01
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18 7.3872000179798447e-01 1.5498185824903181e+00 -1.3922558069040474e+00
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19 -2.6189098475763806e-01 -7.7681863697875009e-01 7.6964397989880229e-01
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20 -3.9659368278869017e-01 -7.0499133712322315e-01 7.3160665476522657e-01
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21 5.1772391318270372e-01 5.3685889060646674e-01 -1.1639787967728343e+00
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22 -2.9362851829547165e-01 -1.1762207847169745e-01 5.7919327109274543e-01
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23 -2.8723804425578320e-01 -2.8989684312139385e-01 5.5538624244591606e-01
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24 6.7893999282586479e-02 1.7393025380345151e+00 -2.7549369467776857e-01
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25 1.2749928227019452e-01 -7.0058140663117596e-01 2.2606383776677208e-01
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26 -2.2270492724375096e-01 -9.7337385731520798e-01 7.3670604815438620e-02
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27 -8.5953587038210399e-01 1.6506583369866594e+00 -9.2639055247567981e-01
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28 5.7244544655935248e-01 -9.1492612363637105e-01 5.3683369811693316e-01
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29 4.1162405288766107e-01 -8.0577066745735726e-01 4.4073537497118742e-01
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...
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