make MSM test w/o PBC run faster
This commit is contained in:
Axel Kohlmeyer
@ -1,6 +1,6 @@
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---
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lammps_version: 24 Aug 2020
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date_generated: Tue Sep 15 14:47:38 202
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date_generated: Wed Sep 16 23:34:54 202
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epsilon: 5e-11
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prerequisites: ! |
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atom full
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@ -11,10 +11,10 @@ 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 cutoff/adjust yes
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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_style: coul/msm 10.0
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pair_coeff: ! |
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* *
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extract: ! ""
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@ -24,67 +24,67 @@ 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 -1.0766173668302007e-01 3.3042340827626349e-01 -2.9550761278746868e-01
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2 1.4576263044966863e-02 -2.2187776206184587e-01 2.1317727080129803e-01
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3 -6.2277085668426338e-03 1.1652138650558974e-02 -1.3297461972937180e-02
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4 2.8786238443846923e-02 -4.5768542246633188e-02 4.9349101662676420e-02
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5 4.2979655856763686e-02 -5.4082950850616152e-02 5.4543059350179231e-02
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6 4.0963202143681071e-02 -2.5177829287287617e-01 4.4685026134973971e-01
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7 4.3752018459624321e-02 2.0781332786234075e-01 -4.5927449533997905e-01
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8 1.7902097598623774e-02 2.1086807165304489e-01 -4.6243455927005356e-01
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9 2.0355019954072114e-03 -1.5827691071752098e-01 2.7862824718724422e-01
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10 -1.9772220824436811e-02 -2.2139108764682804e-02 7.8260376067917345e-02
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11 -2.9153388383640691e-02 -2.2889984975802833e-02 1.0317906039578388e-01
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13 -5.4703693507262792e-02 -2.6149394426322036e-02 1.0994484599179440e-01
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27 -5.3163776317893185e-01 2.5116155120314121e-01 -4.1286599443776800e-01
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28 2.9735002262617338e-01 -1.6009440605268385e-01 2.2070546856483822e-01
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29 2.5561709605369254e-01 -1.2916627825090182e-01 2.0454030119394306e-01
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3 -1.4532868547754685e-03 9.7555317635889278e-03 -1.2103417264450246e-02
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4 7.6255500027174235e-03 -3.9870497042105414e-02 4.9031780581162296e-02
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5 1.4643527683300276e-02 -4.5719967123610657e-02 5.0151711197880880e-02
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6 -2.3019967213719298e-02 -2.2641044879888725e-01 3.7031135553251365e-01
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7 6.1586611801408619e-02 1.9950513148374674e-01 -3.7533383017612382e-01
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8 4.7492865314090887e-02 2.0058339979109510e-01 -3.6338275231402373e-01
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9 -2.4991261319178327e-02 -1.4222053551221250e-01 2.2190346484561033e-01
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10 -1.5036583065172235e-02 -2.4812037454010148e-02 5.8719964820777154e-02
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11 -2.0697714175288616e-02 -2.8371335465363762e-02 7.7546547743737815e-02
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12 7.9810948413862506e-02 1.0103349868455645e-01 -2.3280969997596773e-01
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13 -3.2100550418543303e-02 -2.9776304283801739e-02 7.8792969084893250e-02
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14 -2.5963939878006975e-02 -3.1773907050873684e-02 7.5318001505625259e-02
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15 -2.3640258353387851e-02 -3.8543177009452069e-02 7.3872181812136589e-02
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16 -1.3866149465391214e-01 -1.4048040049076543e-01 4.0181819118801099e-01
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17 9.5921555134325306e-02 1.5188889686042792e-01 -3.3616481164073736e-01
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18 1.9119149973724631e-01 2.7600101101400065e-01 -4.9905235652772256e-01
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19 -1.0295594643749159e-01 -1.2558699433459494e-01 2.2917035584235132e-01
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20 -9.1871775273005676e-02 -1.1181712889505244e-01 2.2081667821655040e-01
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21 3.0150101737002233e-01 2.0261067017020062e-01 -6.5578930195073504e-01
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22 -1.4377760758729297e-01 -1.0711906550295265e-01 3.0195149743012700e-01
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24 3.1811496439659706e-02 5.4487253646312184e-01 -3.3600934041328995e-01
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25 6.7066514572999263e-03 -2.6954893693607662e-01 1.8641356801391348e-01
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26 -3.0228329296046772e-02 -2.7036603292239825e-01 1.6655669613546273e-01
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27 -3.0584140256599363e-01 1.2703307921788767e-01 -3.0787545284927331e-01
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28 1.7594574310889624e-01 -8.4801753388695986e-02 1.6654491384366910e-01
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29 1.3388378751500105e-01 -8.4218956507225592e-02 1.5904621975734043e-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 -1.0725057415020919e-01 3.3019907950838151e-01 -2.9323265400347975e-01
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2 1.4273516924286595e-02 -2.2195304769099961e-01 2.1172398888943439e-01
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3 -6.2191160687439613e-03 1.1636479086601327e-02 -1.3193542766995693e-02
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17 9.6133253653233317e-02 1.5140712273384951e-01 -3.3449829166546546e-01
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20 -9.2241024733318633e-02 -1.1214136339742799e-01 2.1992309661808374e-01
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23 -1.3445764535869267e-01 -1.0385869141008749e-01 3.0659542559194641e-01
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25 6.4038156742088235e-03 -2.6913137939730769e-01 1.8527285228807902e-01
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26 -3.0378945332607477e-02 -2.6991095510242280e-01 1.6560531177520216e-01
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27 -3.0526032461577285e-01 1.2664769564194714e-01 -3.0598133565740004e-01
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28 1.7568759858096977e-01 -8.4510001331266793e-02 1.6549070835675123e-01
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29 1.3366008104126817e-01 -8.3974642978063757e-02 1.5793844609842966e-01
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...
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