diff --git a/Data/EwalTest_Periodic.out b/Data/EwalTest_Periodic.out index 8f1ee0d70290e4b643da78a2a8092a0cdbe94ec5..b484559cc513690e4d7c85ad620b70e1cd75f150 100644 --- a/Data/EwalTest_Periodic.out +++ b/Data/EwalTest_Periodic.out @@ -1,427 +1,428 @@ -Energy : -2.7909E+04 +Energy : -2.7909E+04 -sample of starting configuration + sample of final configuration i x(i) y(i) z(i) fx(i) fy(i) fz(i) - 1 5.44400000E+00 -4.11780000E-01 -3.84400000E+00 -4.76900000E+03 8.50220000E+03 1.09700000E+04 - 2 6.28990000E+00 -9.44300000E-01 -3.87120000E+00 6.06460000E+03 -6.08020000E+03 -2.25580000E+03 - 3 5.06260000E+00 -3.43760000E-01 -4.76590000E+00 2.65070000E+02 5.12720000E+02 -8.22160000E+03 - 4 -4.46810000E+00 -3.68270000E+00 -1.54850000E+00 2.85330000E+03 6.89420000E+02 1.49430000E+03 - 5 -4.08720000E+00 -4.17960000E+00 -2.32820000E+00 -3.45970000E+02 -3.19320000E+03 -3.68930000E+03 - 6 -5.43380000E+00 -3.91940000E+00 -1.44120000E+00 -3.63880000E+03 -1.27350000E+03 -4.90240000E+01 - 7 7.96470000E+00 -1.79650000E+00 -3.74890000E+00 -4.21080000E+03 6.65130000E+03 8.28170000E+02 - 8 8.15750000E+00 -2.77270000E+00 -3.64950000E+00 2.63580000E+02 -3.87590000E+03 -6.65370000E+02 - 9 -8.37650000E+00 -1.28120000E+00 -3.70690000E+00 3.01390000E+03 -1.57190000E+03 -5.66560000E+02 - 10 3.27160000E+00 2.66880000E+00 -6.06630000E+00 8.22910000E+03 7.72420000E+03 8.78730000E+02 - 11 2.99170000E+00 1.78710000E+00 -5.68650000E+00 -4.98360000E+03 -5.48520000E+03 -2.05090000E+02 - 12 2.59780000E+00 2.97080000E+00 -6.74070000E+00 -3.66320000E+03 -3.68850000E+02 -4.23260000E+02 - 13 -6.26980000E+00 3.40300000E+00 1.26140000E-01 1.98730000E+03 -7.97630000E+03 5.60450000E+03 - 14 -5.51830000E+00 4.06220000E+00 1.54900000E-01 2.03530000E+03 4.23190000E+03 -4.82320000E+02 - 15 -6.89630000E+00 3.64320000E+00 -6.15240000E-01 -4.15010000E+03 1.77610000E+03 -3.30980000E+03 - 16 -7.18470000E+00 -4.75990000E+00 6.84820000E+00 -5.56650000E+03 5.34740000E+03 -5.39860000E+03 - 17 -7.21820000E+00 -4.34520000E+00 7.75760000E+00 1.23960000E+03 -6.11710000E+02 2.10000000E+03 - 18 -6.46460000E+00 -5.45330000E+00 6.82390000E+00 5.87250000E+03 -5.23100000E+03 1.76480000E+02 - 19 6.92920000E+00 3.85410000E+00 1.47090000E+00 -7.47080000E+03 4.29030000E+03 -6.13160000E+03 - 20 7.61170000E+00 3.52040000E+00 2.12120000E+00 4.77920000E+03 -2.23130000E+03 6.16000000E+03 - 21 6.66900000E+00 3.11390000E+00 8.50910000E-01 9.20860000E+02 -2.50270000E+03 6.46510000E+02 - 22 4.07540000E-01 -6.40810000E+00 -5.32020000E+00 -9.86270000E+02 5.21490000E+03 -2.03870000E+03 - 23 -5.60260000E-02 -7.06440000E+00 -4.72490000E+00 -9.75300000E+02 -2.04520000E+03 1.78920000E+03 - 24 1.38500000E+00 -6.39870000E+00 -5.10940000E+00 3.96950000E+03 -3.23910000E+01 1.57460000E+03 - 25 7.35190000E+00 -3.84620000E-01 6.20690000E+00 5.72860000E+03 8.90860000E+03 1.46840000E+03 - 26 6.60750000E+00 -1.03980000E+00 6.07810000E+00 -6.09330000E+03 -7.47890000E+03 -1.80980000E+03 - 27 8.17640000E+00 -7.22640000E-01 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20e1d244d6849aaf81927cb070384d27cc5598a8..15fd2c1ea98f0eb8badc9800bdbd1ff7b8674761 100644 --- a/Data/EwalTest_Periodic.run +++ b/Data/EwalTest_Periodic.run @@ -1,1685 +1,1685 @@ Box SPC water from DLPOLY TEST17 - 2 2 420 - 17.20 0.000 0.000 - 0.000 17.20 0.000 - 0.000 0.000 17.20 -OW 1 16.000000 -0.820000 - 5.4440E+00 -4.1178E-01 -3.8440E+00 - 3.7858E+00 1.6608E+00 4.3765E+00 - -4.7690E+03 8.5022E+03 1.0970E+04 -HW 2 1.000800 0.410000 - 6.2899E+00 -9.4430E-01 -3.8712E+00 - -3.9868E+00 -1.1269E+01 1.5786E+01 - 6.0646E+03 -6.0802E+03 -2.2558E+03 -HW 3 1.000800 0.410000 - 5.0626E+00 -3.4376E-01 -4.7659E+00 - 1.3527E+01 1.5036E+00 3.3541E-01 - 2.6507E+02 5.1272E+02 -8.2216E+03 -OW 4 16.000000 -0.820000 - -4.4681E+00 -3.6827E+00 -1.5485E+00 - -9.5583E+00 -2.7449E+00 -1.5977E+00 - 2.8533E+03 6.8942E+02 1.4943E+03 -HW 5 1.000800 0.410000 - -4.0872E+00 -4.1796E+00 -2.3282E+00 - -1.1891E-01 -5.2324E+00 4.5993E+00 - -3.4597E+02 -3.1932E+03 -3.6893E+03 -HW 6 1.000800 0.410000 - -5.4338E+00 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3.1636E+00 - 1.9873E+03 -7.9763E+03 5.6045E+03 -HW 14 1.000800 0.410000 - -5.5183E+00 4.0622E+00 1.5490E-01 - -1.6105E+01 1.8617E+01 -1.8920E+01 - 2.0353E+03 4.2319E+03 -4.8232E+02 -HW 15 1.000800 0.410000 - -6.8963E+00 3.6432E+00 -6.1524E-01 - -2.6662E+01 -2.1952E+01 2.2039E+01 - -4.1501E+03 1.7761E+03 -3.3098E+03 -OW 16 16.000000 -0.820000 - -7.1847E+00 -4.7599E+00 6.8482E+00 - 2.5484E+00 5.8367E+00 5.9877E-01 - -5.5665E+03 5.3474E+03 -5.3986E+03 -HW 17 1.000800 0.410000 - -7.2182E+00 -4.3452E+00 7.7576E+00 - 1.3032E+00 4.6702E+00 1.0849E+00 - 1.2396E+03 -6.1171E+02 2.1000E+03 -HW 18 1.000800 0.410000 - -6.4646E+00 -5.4533E+00 6.8239E+00 - -1.0862E+01 -8.3036E+00 6.6628E+00 - 5.8725E+03 -5.2310E+03 1.7648E+02 -OW 19 16.000000 -0.820000 - 6.9292E+00 3.8541E+00 1.4709E+00 - 3.7599E+00 2.6365E+00 2.4069E+00 - -7.4708E+03 4.2903E+03 -6.1316E+03 -HW 20 1.000800 0.410000 - 7.6117E+00 3.5204E+00 2.1212E+00 - -1.9591E+00 -1.0133E+01 1.8557E+00 - 4.7792E+03 -2.2313E+03 6.1600E+03 -HW 21 1.000800 0.410000 - 6.6690E+00 3.1139E+00 8.5091E-01 - -1.5281E+01 5.7764E+00 6.6517E+00 - 9.2086E+02 -2.5027E+03 6.4651E+02 -OW 22 16.000000 -0.820000 - 4.0754E-01 -6.4081E+00 -5.3202E+00 - 1.9112E+00 5.1621E-01 1.0510E+00 - -9.8627E+02 5.2149E+03 -2.0387E+03 -HW 23 1.000800 0.410000 - -5.6026E-02 -7.0644E+00 -4.7249E+00 - -2.3850E+01 2.5532E+01 8.5694E+00 - -9.7530E+02 -2.0452E+03 1.7892E+03 -HW 24 1.000800 0.410000 - 1.3850E+00 -6.3987E+00 -5.1094E+00 - -3.4062E+00 -8.5910E+00 2.6109E+01 - 3.9695E+03 -3.2391E+01 1.5746E+03 -OW 25 16.000000 -0.820000 - 7.3519E+00 -3.8462E-01 6.2069E+00 - -3.3652E-02 1.9883E+00 2.8338E+00 - 5.7286E+03 8.9086E+03 1.4684E+03 -HW 26 1.000800 0.410000 - 6.6075E+00 -1.0398E+00 6.0781E+00 - 1.0108E+00 1.1368E+00 1.1286E+00 - -6.0933E+03 -7.4789E+03 -1.8098E+03 -HW 27 1.000800 0.410000 - 8.1764E+00 -7.2264E-01 5.7531E+00 - 1.6570E+00 2.4688E+00 5.5471E+00 - 6.2357E+02 -3.0765E+03 -9.5226E+02 -OW 28 16.000000 -0.820000 - -9.3956E-02 9.9817E-01 -7.0468E+00 - 4.3090E+00 2.3849E+00 -5.5864E+00 - -1.1011E+04 1.6464E+04 -4.2616E+03 -HW 29 1.000800 0.410000 - 1.5585E-01 7.5541E-01 -6.1094E+00 - 5.2724E+00 1.1934E+01 -3.3700E+00 - 5.6753E+03 -2.5905E+03 5.1006E+03 -HW 30 1.000800 0.410000 - 1.5092E-01 2.4896E-01 -7.6622E+00 - 8.2916E+00 -1.8075E+00 1.1025E+00 - 4.2046E+03 -9.4090E+03 -1.7670E+03 -OW 31 16.000000 -0.820000 - 5.4044E+00 -5.5776E+00 -6.9967E+00 - -3.2901E+00 -8.7377E+00 5.0637E+00 - -8.4828E+03 1.0372E+04 1.1781E+04 -HW 32 1.000800 0.410000 - 6.3880E+00 -5.6320E+00 -7.1690E+00 - -2.1340E+00 1.6182E+01 3.7885E+00 - 7.3556E+03 -2.7055E+03 -1.7964E+03 -HW 33 1.000800 0.410000 - 4.9215E+00 -6.1893E+00 -7.6233E+00 - 9.4015E+00 -1.3940E+00 -1.1890E+01 - -2.2703E+03 -6.3860E+03 -6.9435E+03 -OW 34 16.000000 -0.820000 - 1.8545E+00 -4.9427E+00 -6.8728E-01 - 2.7343E+00 -4.8870E+00 6.2537E+00 - -8.4556E+03 7.0573E+03 -4.4323E+02 -HW 35 1.000800 0.410000 - 2.6768E+00 -5.1794E+00 -1.2047E+00 - 2.6296E+00 -1.2065E+01 9.3720E+00 - 5.5740E+03 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2.2450E+00 -1.4827E+00 - -1.0725E+04 7.2295E+03 -8.7887E+03 -HW 95 1.000800 0.410000 - -2.3019E+00 3.9822E+00 3.4120E+00 - -1.7317E+01 -1.2958E+01 -1.7054E+01 - 4.8416E+03 -5.1903E+03 4.9772E+03 -HW 96 1.000800 0.410000 - -1.8014E+00 5.3003E+00 2.5876E+00 - 3.1864E-01 -1.6537E+00 1.1726E+01 - 5.2752E+03 6.0385E+02 3.2331E+03 -OW 97 16.000000 -0.820000 - -1.1611E+00 -7.5038E+00 -2.4853E+00 - 6.6850E+00 -1.8139E+00 -6.3336E+00 - 1.6681E+04 -6.1648E+02 -1.2604E+04 -HW 98 1.000800 0.410000 - -1.4135E+00 -8.3160E+00 -3.0111E+00 - 1.9070E+01 -6.9170E+00 -4.3960E+00 - -2.8504E+03 -5.9090E+03 -1.8775E+03 -HW 99 1.000800 0.410000 - -1.7927E+00 -7.3934E+00 -1.7178E+00 - 1.5877E+01 -1.9728E+01 3.8066E+00 - -9.0389E+03 1.7037E+03 5.8196E+03 -OW 100 16.000000 -0.820000 - 2.7088E+00 7.0733E+00 2.0859E+00 - 9.4143E-01 -4.7900E+00 2.6741E+00 - -9.1267E+03 3.6497E+03 -9.0905E+03 -HW 101 1.000800 0.410000 - 3.0495E+00 6.1590E+00 2.3050E+00 - 1.8732E+01 -7.2604E-02 -5.2979E+00 - 6.0971E+03 -5.1593E+03 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1.2122E+00 1.0525E+01 - -1.1113E+03 1.2438E+04 -2.7870E+03 -OW 190 16.000000 -0.820000 - 4.6196E+00 3.6869E+00 6.9493E+00 - 4.2310E-01 5.7728E+00 1.2498E+00 - -1.3108E+04 -7.8360E+03 -1.2648E+04 -HW 191 1.000800 0.410000 - 5.1579E+00 4.3995E+00 6.4994E+00 - 2.2445E+01 -1.3469E+01 -2.8753E+00 - 5.0881E+03 5.8958E+03 1.3173E+01 -HW 192 1.000800 0.410000 - 4.7706E+00 3.7281E+00 7.9370E+00 - -1.3076E+01 1.9087E+01 2.7578E+00 - 6.4365E+03 1.0220E+03 8.5408E+03 -OW 193 16.000000 -0.820000 - -3.4953E+00 -1.3359E+00 -6.7705E+00 - -5.2921E+00 2.3940E+00 -1.8436E+00 - -5.4670E+03 -1.0009E+04 -1.3916E+03 -HW 194 1.000800 0.410000 - -3.3303E+00 -5.9836E-01 -7.4254E+00 - -1.5232E+01 1.0293E+00 -5.8851E+00 - 3.2854E+03 5.5297E+03 -4.3435E+02 -HW 195 1.000800 0.410000 - -2.8952E+00 -1.2200E+00 -5.9791E+00 - 1.3878E+01 -1.6366E+00 -1.5789E+01 - 3.5065E+03 3.5073E+03 4.4868E+03 -OW 196 16.000000 -0.820000 - 2.1643E+00 -3.6019E+00 6.1977E+00 - 6.8453E+00 1.6062E+00 1.2096E+00 - -3.1017E+03 -4.4736E+03 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