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root/group/trunk/OOPSE-4/samples/water/ssd-ion/ssd-ion.md
Revision: 2990
Committed: Thu Aug 31 20:12:12 2006 UTC (17 years, 10 months ago) by chrisfen
File size: 108914 byte(s)
Log Message:
converted samples over to the OOPSE-4 file format

Fixed an MPI bug in thermodynamic integration

File Contents

# Content
1 <OOPSE version=4>
2 <MetaData>
3 #include "water.md"
4
5 component{
6 type = "SSD_E";
7 nMol = 500;
8 }
9 component{
10 type = "Cl-";
11 nMol = 1;
12 }
13
14
15 ensemble = NVT;
16 forceField = "DUFF";
17 electrostaticSummationMethod = "none";
18 electrostaticScreeningMethod = "undamped";
19 dampingAlpha = 0.20;
20 cutoffRadius = 10.5;
21 switchingRadius = 8.925;
22
23 targetTemp = 298;
24 targetPressure = 1.0;
25
26 tauThermostat = 1e3;
27 tauBarostat = 1e4;
28
29 dt = 2.0;
30 runTime = 5e3;
31
32 //tempSet = "true";
33 //thermalTime = 200;
34 sampleTime = 100;
35 statusTime = 10;
36 </MetaData>
37 <Snapshot>
38 <FrameData>
39 Time: 5000
40 Hmat: {{ 24.645, 0, 0 }, { 0, 24.645, 0 }, { 0, 0, 24.645 }}
41 Thermostat: 0 , 0
42 Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }}
43 </FrameData>
44 <StuntDoubles>
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46 1 pvqj 2.040628 -7.016446 -12.448239 3.595000e-03 2.472000e-03 -4.051000e-03 6.776440e-01 4.721920e-01 -4.010160e-01 3.962560e-01 -2.768500e-02 -1.085000e-02 -1.674500e-02
47 2 pvqj 0.675341 16.239664 -10.37675 4.735000e-03 4.040000e-04 -2.844000e-03 1.163670e-01 4.640660e-01 1.099330e-01 -8.712150e-01 -4.338100e-02 -1.022600e-02 1.286100e-02
48 3 pvqj 0.282509 -32.579818 -4.108369 -5.700000e-03 1.670000e-03 -1.203000e-03 5.666180e-01 3.898800e-02 -7.543090e-01 -3.293060e-01 -2.720000e-02 6.265000e-03 -4.029000e-03
49 4 pvqj -6.218632 -22.225375 -5.431967 -6.428000e-03 -5.017000e-03 -2.784000e-03 2.619440e-01 5.897590e-01 1.391380e-01 -7.511400e-01 -7.076000e-03 1.588400e-02 8.550000e-04
50 5 pvqj -25.162955 -20.295269 8.986697 -2.672000e-03 2.828000e-03 -1.830000e-04 5.048610e-01 6.897620e-01 3.621910e-01 3.717010e-01 -2.569400e-02 -8.837000e-03 3.849000e-03
51 6 pvqj -28.213482 4.933025 -12.028894 -6.926000e-03 1.594000e-03 3.781000e-03 7.267800e-01 9.883100e-02 -6.046590e-01 3.105000e-01 -2.161000e-03 5.243000e-03 -5.715000e-03
52 7 pvqj 7.262557 -26.701832 -9.953228 1.660000e-03 -3.884000e-03 -6.430000e-04 7.598730e-01 3.684890e-01 9.034700e-02 5.278690e-01 -1.103000e-02 -5.007000e-03 3.924000e-03
53 8 pvqj -1.897732 -16.192325 -12.878309 -5.220000e-03 -1.662000e-03 -6.726000e-03 2.113410e-01 -7.682910e-01 -3.953340e-01 -4.569180e-01 -7.034000e-03 5.966000e-03 -2.629000e-02
54 9 pvqj -16.250234 -8.753953 -7.546764 -1.257000e-03 5.343000e-03 -1.214000e-03 5.782710e-01 -3.920910e-01 6.332200e-01 3.330160e-01 1.754800e-02 3.214000e-03 -7.715000e-03
55 10 pvqj -20.106791 -20.755576 -21.821459 3.550000e-03 3.670000e-03 4.450000e-04 1.498300e-02 -9.537120e-01 2.975330e-01 -4.102600e-02 -7.692000e-03 -1.510300e-02 8.450000e-03
56 11 pvqj -4.2025 0.532674 -17.119202 2.789000e-03 -4.686000e-03 -3.778000e-03 9.661500e-01 -4.652400e-02 6.478000e-03 2.536680e-01 -4.810000e-04 -2.939200e-02 -2.269000e-03
57 12 pvqj -5.362449 -0.518931 -8.830477 -1.757000e-03 5.987000e-03 2.306000e-03 6.435390e-01 -6.339770e-01 3.824750e-01 -1.940200e-01 -2.326300e-02 1.619000e-03 3.212000e-03
58 13 pvqj 15.450215 -9.380763 -17.617995 -2.384000e-03 1.780000e-04 -3.883000e-03 7.498800e-01 -3.686880e-01 -3.219030e-01 4.451160e-01 1.365000e-03 -5.484000e-03 -7.633000e-03
59 14 pvqj -25.438205 5.938366 -21.207266 -3.812000e-03 6.148000e-03 -3.836000e-03 2.910600e-01 4.416990e-01 -2.945850e-01 7.958680e-01 -1.005600e-02 4.741000e-03 1.479300e-02
60 15 pvqj 20.217184 11.77285 -16.272014 1.321000e-03 -1.371000e-03 6.900000e-04 4.856760e-01 -8.209580e-01 -2.989590e-01 -2.775100e-02 2.881000e-02 2.389000e-03 9.931000e-03
61 16 pvqj 9.858299 -20.16242 3.160067 2.482000e-03 1.923000e-03 -1.810000e-03 6.740110e-01 1.597300e-01 -1.430000e-04 7.212460e-01 2.171000e-02 1.117700e-02 2.985400e-02
62 17 pvqj 4.883603 8.954863 -4.948623 -5.456000e-03 -5.221000e-03 2.130000e-04 4.975300e-02 -9.187750e-01 -3.472450e-01 -1.811000e-01 -1.207900e-02 1.572400e-02 -2.426400e-02
63 18 pvqj 1.991072 18.985228 -31.090879 -1.480000e-03 -7.663000e-03 -1.683000e-03 4.333710e-01 5.772830e-01 -6.829630e-01 1.117850e-01 1.110400e-02 2.741700e-02 1.769600e-02
64 19 pvqj -8.168622 -12.462667 17.621365 4.696000e-03 -2.605000e-03 7.000000e-04 8.168050e-01 5.062070e-01 2.565740e-01 -1.037000e-01 4.316000e-03 5.347000e-03 -2.483000e-03
65 20 pvqj 3.142958 -39.848924 -22.640702 1.694000e-03 7.000000e-05 2.740000e-03 8.376430e-01 -3.983410e-01 2.483580e-01 -2.792800e-01 3.325800e-02 9.492000e-03 -2.105000e-03
66 21 pvqj -14.686248 13.077295 -0.040084 -5.390000e-04 -2.744000e-03 -7.420000e-04 1.772650e-01 5.651310e-01 -7.996090e-01 9.914500e-02 -4.074200e-02 -1.580000e-03 -8.149000e-03
67 22 pvqj -10.453848 -12.162004 -19.268453 3.930000e-03 -4.557000e-03 1.411000e-03 8.817640e-01 3.717860e-01 -1.961850e-01 2.139600e-01 5.470000e-04 6.180000e-04 1.159200e-02
68 23 pvqj -31.440382 -27.50315 -5.219683 6.439000e-03 1.289000e-03 7.720000e-04 1.366010e-01 -7.307680e-01 -6.418020e-01 -1.881710e-01 1.547500e-02 -1.056000e-02 2.041700e-02
69 24 pvqj -12.142053 4.638459 -9.920876 -3.560000e-04 2.780000e-04 -2.230000e-04 4.684870e-01 -3.887200e-01 -3.566800e-01 7.086580e-01 1.268200e-02 -9.033000e-03 5.127000e-03
70 25 pvqj -13.690341 6.303281 0.975686 -3.827000e-03 2.787000e-03 -5.065000e-03 6.367420e-01 5.803300e-01 -2.949400e-01 -4.132630e-01 1.438900e-02 9.994000e-03 4.537000e-03
71 26 pvqj -9.403242 0.518514 14.060971 -5.317000e-03 -4.600000e-03 -2.300000e-05 3.920820e-01 7.499530e-01 1.829000e-03 5.327660e-01 -3.730000e-04 -6.120000e-04 -2.698700e-02
72 27 pvqj 19.176837 -0.941177 -12.101097 1.164000e-03 1.700000e-03 -1.500000e-05 3.020420e-01 -7.118790e-01 -1.922630e-01 -6.041810e-01 -7.062000e-03 4.031000e-03 3.128000e-02
73 28 pvqj 12.214487 -0.35188 -20.292315 -4.634000e-03 -1.737000e-03 8.235000e-03 9.607600e-01 2.527000e-02 2.758310e-01 -1.481200e-02 -3.271000e-03 -1.804000e-02 1.527800e-02
74 29 pvqj -16.291944 -2.695091 -16.125949 -2.520000e-03 5.893000e-03 -1.231000e-03 2.584710e-01 -1.668580e-01 3.708120e-01 8.762700e-01 -1.911700e-02 4.743000e-03 -1.525500e-02
75 30 pvqj 8.82788 6.428923 -13.399018 2.844000e-03 3.350000e-04 2.210000e-03 2.639250e-01 4.302900e-01 7.346780e-01 -4.532580e-01 -1.123300e-02 -9.777000e-03 -2.491600e-02
76 31 pvqj -11.120458 -15.044858 -16.829232 -3.470000e-03 -8.850000e-04 3.638000e-03 1.033880e-01 1.730500e-01 9.169530e-01 3.443280e-01 -2.772800e-02 -5.380000e-03 -2.621000e-03
77 32 pvqj 6.833088 -13.438882 -2.733775 5.878000e-03 -2.090000e-03 -2.936000e-03 4.996350e-01 5.184540e-01 6.436550e-01 2.593800e-01 -1.224400e-02 -3.641000e-03 -4.000000e-05
78 33 pvqj 13.290516 -21.182266 -3.025987 -5.740000e-04 -6.803000e-03 -4.658000e-03 3.261600e-01 -2.486720e-01 -7.632690e-01 -4.992020e-01 -5.108000e-03 4.486000e-03 -2.030000e-04
79 34 pvqj -3.931494 -13.187486 -4.626204 -6.940000e-04 -6.475000e-03 4.220000e-04 4.644170e-01 -7.384810e-01 4.234920e-01 -2.441660e-01 3.140000e-02 -2.813000e-03 1.618700e-02
80 35 pvqj 20.413553 -8.57719 -4.737951 -5.302000e-03 -1.726000e-03 3.023000e-03 4.733280e-01 -7.242360e-01 -4.470570e-01 2.271170e-01 -3.444200e-02 1.268000e-03 -8.592000e-03
81 36 pvqj 20.030379 -33.488481 4.902179 9.001000e-03 8.450000e-04 3.492000e-03 4.799460e-01 1.840990e-01 1.136770e-01 -8.501980e-01 1.002600e-02 4.807000e-03 -3.563000e-03
82 37 pvqj 3.133419 -2.004016 -21.16083 -1.977000e-03 -1.719000e-03 1.643000e-03 4.694100e-02 -2.009160e-01 -7.182720e-01 -6.644660e-01 2.973600e-02 -6.760000e-04 -1.640000e-03
83 38 pvqj 0.668132 7.039973 -8.795608 5.318000e-03 1.080000e-04 1.324000e-03 2.380340e-01 3.654870e-01 -8.790900e-01 1.922530e-01 3.822800e-02 -2.595000e-03 -1.800000e-05
84 39 pvqj 33.227799 -20.277081 -23.809333 -5.420000e-04 -6.070000e-04 -6.716000e-03 9.158480e-01 3.882960e-01 9.383300e-02 -4.055600e-02 1.721700e-02 -8.776000e-03 8.228000e-03
85 40 pvqj -16.227077 -2.515179 -6.734853 5.764000e-03 2.909000e-03 -7.230000e-04 1.074330e-01 7.374740e-01 -6.400190e-01 -1.869920e-01 -1.888100e-02 8.210000e-03 3.932200e-02
86 41 pvqj 5.841282 -11.383211 1.485685 -7.270000e-04 2.873000e-03 1.928000e-03 6.454220e-01 -5.134620e-01 -5.485120e-01 1.375590e-01 7.644000e-03 1.283200e-02 1.016900e-02
87 42 pvqj -19.638751 15.79921 -14.556653 -2.143000e-03 -3.110000e-04 -1.058000e-03 1.235280e-01 -4.406530e-01 -6.385780e-01 -6.186960e-01 1.649000e-03 3.008000e-03 1.540100e-02
88 43 pvqj -11.952139 -24.022947 -11.76958 3.129000e-03 1.765000e-03 -3.643000e-03 7.970850e-01 3.898000e-03 5.920500e-01 1.188160e-01 1.488000e-03 3.102000e-03 9.087000e-03
89 44 pvqj -25.022456 -12.274836 1.440595 -1.894000e-03 -3.500000e-04 1.146000e-03 3.584840e-01 -4.474570e-01 -8.120200e-01 1.090600e-01 3.362000e-03 1.682800e-02 -1.199800e-02
90 45 pvqj 3.305878 -2.621067 -13.701279 4.485000e-03 -2.953000e-03 -1.666000e-03 3.601910e-01 4.024580e-01 2.938700e-02 -8.410860e-01 -9.965000e-03 -4.630000e-04 -9.070000e-03
91 46 pvqj 0.24327 -10.30644 -8.483209 1.188000e-03 -2.164000e-03 -2.630000e-04 5.273680e-01 -2.101310e-01 -4.381610e-01 6.969520e-01 -1.423700e-02 1.556400e-02 6.811000e-03
92 47 pvqj -19.849713 -1.136431 -15.658752 2.612000e-03 -2.780000e-03 3.370000e-03 9.233280e-01 -1.456680e-01 -1.356660e-01 -3.283930e-01 -2.774900e-02 1.130200e-02 -6.868000e-03
93 48 pvqj -20.045623 3.256167 -16.362804 -1.395000e-03 -8.950000e-04 -1.644000e-03 4.884650e-01 7.674810e-01 2.870010e-01 3.000100e-01 -3.664800e-02 -1.751000e-02 1.858700e-02
94 49 pvqj -20.578103 -18.297163 -6.484165 1.363000e-03 -3.117000e-03 -7.640000e-03 5.417400e-02 6.757970e-01 4.301410e-01 -5.961050e-01 1.860400e-02 -1.559000e-03 -4.143500e-02
95 50 pvqj 0.653309 1.148493 -4.505502 3.443000e-03 3.490000e-04 1.119500e-02 8.913180e-01 4.077900e-01 1.418030e-01 1.383920e-01 -1.488600e-02 7.947000e-03 7.146000e-03
96 51 pvqj -9.299782 22.471647 14.855413 -2.274000e-03 6.000000e-04 -2.135000e-03 4.926920e-01 5.921780e-01 -5.928850e-01 2.346660e-01 1.123400e-02 1.530600e-02 2.097900e-02
97 52 pvqj -1.87576 -6.831163 -5.051874 -1.910000e-03 -4.239000e-03 2.316000e-03 8.414850e-01 -4.034500e-02 -5.225560e-01 -1.311880e-01 2.035000e-03 4.002000e-03 -1.651000e-02
98 53 pvqj 8.096192 -10.90895 -21.6505 2.903000e-03 -3.813000e-03 1.479000e-03 2.918430e-01 7.466670e-01 4.630750e-01 -3.779920e-01 -3.308700e-02 3.484000e-03 1.200000e-04
99 54 pvqj 24.294951 -6.452191 -7.359882 -4.100000e-05 2.300000e-04 -8.630000e-04 2.502210e-01 5.764970e-01 -9.257600e-02 -7.723150e-01 1.673300e-02 3.973000e-03 -6.761000e-03
100 55 pvqj 6.993228 21.095687 -18.452459 1.261000e-03 1.801000e-03 -4.609000e-03 9.265700e-02 1.896140e-01 4.975480e-01 8.413720e-01 -1.808300e-02 3.827000e-03 -3.519400e-02
101 56 pvqj 12.683543 20.986989 -30.808129 5.622000e-03 -5.495000e-03 8.122000e-03 2.079970e-01 -5.834330e-01 -6.837640e-01 3.857580e-01 -1.017900e-02 -2.114000e-03 5.774800e-02
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103 58 pvqj -4.054728 15.854298 -8.7358 -3.509000e-03 5.645000e-03 3.316000e-03 2.976260e-01 1.966890e-01 -8.122900e-02 -9.306630e-01 2.899900e-02 -1.927500e-02 8.902000e-03
104 59 pvqj 45.261705 -5.436742 -1.952761 -6.271000e-03 6.870000e-04 2.694000e-03 5.414570e-01 -4.006210e-01 7.218610e-01 -1.588800e-01 -9.272000e-03 -3.640000e-04 2.457000e-03
105 60 pvqj -22.636453 29.340211 -23.555066 2.167000e-03 3.112000e-03 2.578000e-03 3.286870e-01 -3.560470e-01 7.550670e-01 4.416670e-01 -5.559000e-03 2.381300e-02 -2.532900e-02
106 61 pvqj 4.279914 6.784597 7.564613 -2.980000e-04 -8.080000e-04 -2.330000e-04 9.714540e-01 -8.323000e-02 2.217150e-01 -1.388500e-02 -3.052900e-02 -6.371000e-03 1.244600e-02
107 62 pvqj -19.334631 15.609382 4.021094 2.039000e-03 1.091000e-03 4.940000e-04 4.039240e-01 -7.997150e-01 -3.264150e-01 3.012560e-01 -2.285000e-02 1.092000e-03 -1.222700e-02
108 63 pvqj -8.96313 3.57105 2.561697 -4.090000e-04 2.072000e-03 4.725000e-03 1.278030e-01 -5.090320e-01 8.189700e-01 2.320380e-01 -1.613000e-03 2.268000e-03 -1.925600e-02
109 64 pvqj -7.197238 37.626502 -2.739323 7.263000e-03 2.272000e-03 1.360000e-04 1.537940e-01 -6.251120e-01 4.361370e-01 6.287830e-01 -2.023800e-02 -3.023000e-03 1.173800e-02
110 65 pvqj -6.760539 19.707281 -12.63232 1.037800e-02 8.680000e-04 4.260000e-04 1.652840e-01 -8.018890e-01 -4.712230e-01 -3.280300e-01 1.614500e-02 5.149000e-03 3.251000e-02
111 66 pvqj 14.413073 34.088541 -19.420206 -5.340000e-04 1.120000e-04 5.442000e-03 5.782740e-01 4.323190e-01 6.818300e-01 -1.175080e-01 -2.004000e-03 3.652000e-03 -2.443500e-02
112 67 pvqj 1.845193 4.478104 -12.619586 -8.930000e-04 1.344000e-03 -5.493000e-03 1.530600e-01 -4.958790e-01 8.372120e-01 1.724900e-01 -2.418400e-02 -1.520400e-02 -7.529000e-03
113 68 pvqj -5.565392 -4.507955 -6.920342 -4.740000e-04 -2.605000e-03 -2.695000e-03 1.485140e-01 -1.235020e-01 -9.575380e-01 2.140380e-01 8.264000e-03 -5.370000e-03 -8.292000e-03
114 69 pvqj -3.435318 4.268871 -16.141688 1.326000e-03 -1.347000e-03 3.690000e-03 3.475560e-01 -2.398460e-01 -8.410800e-02 -9.025540e-01 -1.864600e-02 -8.411000e-03 -1.628000e-03
115 70 pvqj -8.721032 9.832822 -5.642063 -2.499000e-03 9.700000e-04 -3.490000e-03 5.358780e-01 3.141000e-01 7.100200e-02 7.804700e-01 5.614000e-03 9.150000e-03 -7.199000e-03
116 71 pvqj -7.5262 -4.963823 -3.914391 3.260000e-04 -2.930000e-04 3.009000e-03 3.841240e-01 -5.660680e-01 -7.038220e-01 1.914420e-01 -1.402000e-03 3.162000e-03 9.170000e-03
117 72 pvqj 3.248852 16.967002 -8.043615 -1.370000e-03 5.050000e-04 -3.507000e-03 8.975000e-02 2.674100e-02 -7.432000e-01 6.624830e-01 1.293800e-02 -8.731000e-03 8.001000e-03
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545 500 pv 12.629461 -3.561521 -9.850901 1.765000e-03 3.688000e-03 6.988000e-03
546 </StuntDoubles>
547 </Snapshot>
548 </OOPSE>