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root/group/trunk/OOPSE-4/samples/water/spce/spce.md
Revision: 2990
Committed: Thu Aug 31 20:12:12 2006 UTC (17 years, 9 months ago) by chrisfen
File size: 56084 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
6 component{
7 type = "SPCE";
8 nMol = 256;
9 }
10
11
12 ensemble = NVE;
13 forceField = "DUFF";
14 electrostaticSummationMethod = "shifted_force";
15 electrostaticScreeningMethod = "undamped";
16 dielectric = 80.0;
17 dampingAlpha = 0.20;
18 cutoffRadius = 9.0;
19
20 targetTemp = 300;
21 targetPressure = 1.0;
22
23 tauThermostat = 1e3;
24 tauBarostat = 1e4;
25
26 dt = 2.0;
27 runTime = 1e3;
28 useInitialTime = "false";
29 useInitialExtendedSystemState = "false";
30
31 //tempSet = "true";
32 //thermalTime = 10;
33 sampleTime = 100;
34 statusTime = 2;
35 </MetaData>
36 <Snapshot>
37 <FrameData>
38 Time: 10000
39 Hmat: {{ 19.713, 0, 0 }, { 0, 19.713, 0 }, { 0, 0, 19.713 }}
40 Thermostat: -1.13336e-05 , -0.0372992
41 </FrameData>
42 <StuntDoubles>
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44 1 pvqj -10.800233 -3.862809 -9.917968 -1.088300e-02 6.540000e-04 4.554000e-03 4.137720e-01 -7.080340e-01 -4.812670e-01 -3.096160e-01 -7.502000e-03 1.201400e-02 9.878000e-03
45 2 pvqj -13.359152 -13.264782 -5.753301 3.626000e-03 3.221000e-03 1.990000e-04 5.155220e-01 -1.470710e-01 -5.520980e-01 6.385880e-01 -3.590000e-03 -1.001200e-02 -2.305800e-02
46 3 pvqj -12.806787 -2.094116 -9.78785 -4.571000e-03 2.046000e-03 -9.172000e-03 1.037780e-01 -6.594510e-01 5.563940e-01 4.947520e-01 -1.733400e-02 -1.002000e-02 2.030700e-02
47 4 pvqj -4.32561 0.237567 -11.672402 -1.644000e-03 2.100000e-03 -4.380000e-04 6.900140e-01 -3.665250e-01 1.887400e-01 5.949090e-01 3.505900e-02 -6.470000e-04 4.209000e-02
48 5 pvqj -6.206036 -4.40839 0.98473 -6.370000e-03 -1.841000e-03 -1.406000e-03 3.695450e-01 4.655360e-01 -2.808720e-01 -7.535410e-01 2.255900e-02 -5.150000e-03 -2.207000e-03
49 6 pvqj -10.10923 -9.705747 -12.63253 -3.402000e-03 -1.278000e-03 -4.570000e-04 6.195600e-02 3.761440e-01 -2.501000e-03 -9.244840e-01 -1.306300e-02 1.529800e-02 1.077300e-02
50 7 pvqj -4.398023 -12.605585 -3.813983 -3.268000e-03 -5.630000e-04 -7.232000e-03 7.956400e-02 3.884720e-01 6.655060e-01 -6.323460e-01 -5.273000e-03 1.000000e-05 2.787500e-02
51 8 pvqj 1.402899 0.847639 3.147025 6.240000e-04 -9.370000e-04 -5.900000e-05 2.777250e-01 7.979940e-01 2.448340e-01 4.755320e-01 1.668900e-02 -1.651000e-03 -8.410000e-03
52 9 pvqj -7.700529 -16.941679 -3.290565 -2.702000e-03 1.430000e-04 2.261000e-03 1.896330e-01 -9.577030e-01 -5.715600e-02 -2.087500e-01 -5.600000e-05 8.988000e-03 -1.818600e-02
53 10 pvqj 0.952781 -12.206004 -23.94098 -1.146000e-03 4.843000e-03 2.400000e-03 8.447970e-01 -3.443500e-01 -3.783680e-01 1.567770e-01 1.267200e-02 2.109300e-02 4.116000e-03
54 11 pvqj 6.372821 -18.491755 -13.263787 -1.049000e-03 -1.845000e-03 1.286000e-03 7.554380e-01 -1.834430e-01 -1.579400e-02 6.288190e-01 9.573000e-03 3.350000e-03 1.048300e-02
55 12 pvqj 6.923175 -11.803794 -31.036005 -3.838000e-03 2.250000e-04 7.620000e-04 7.249350e-01 1.185500e-02 5.069690e-01 4.661670e-01 -2.484900e-02 4.180000e-04 1.411000e-03
56 13 pvqj 4.683959 -7.558936 -14.481167 8.231000e-03 -7.840000e-04 -1.692000e-03 3.092700e-02 -1.544420e-01 7.474670e-01 -6.453550e-01 5.150000e-03 8.514000e-03 -5.714000e-03
57 14 pvqj 4.778899 0.993977 -22.059271 -7.356000e-03 1.714000e-03 -2.409000e-03 6.152200e-02 7.297090e-01 4.648290e-01 4.976690e-01 3.226300e-02 1.185700e-02 -6.920000e-03
58 15 pvqj 26.513029 -1.998135 -6.791794 -2.756000e-03 -4.737000e-03 3.193000e-03 9.120000e-02 4.100530e-01 -7.564310e-01 -5.013500e-01 1.318100e-02 9.682000e-03 2.688500e-02
59 16 pvqj -13.700437 -14.387902 7.830245 6.126000e-03 1.810000e-04 2.950000e-03 5.692820e-01 -1.446660e-01 7.507950e-01 3.021540e-01 1.610100e-02 3.051500e-02 -1.150700e-02
60 17 pvqj -1.823825 -17.718058 -7.928848 -3.128000e-03 -2.294000e-03 -5.270000e-04 8.729010e-01 -1.714060e-01 3.001180e-01 -3.443740e-01 -2.008200e-02 3.259000e-03 -6.191000e-03
61 18 pvqj -1.972223 4.76006 -0.054322 1.208000e-03 4.913000e-03 -1.920000e-04 7.618920e-01 -5.505990e-01 -3.198140e-01 1.186650e-01 8.333000e-03 1.102700e-02 -1.051900e-02
62 19 pvqj 1.717575 -13.511481 -1.478481 -3.712000e-03 -3.567000e-03 -8.170000e-04 2.281310e-01 6.836440e-01 -5.174300e-01 4.613600e-01 9.524000e-03 -5.596000e-03 -2.252700e-02
63 20 pvqj -3.228555 -15.755938 -11.918201 -6.125000e-03 -7.200000e-05 -3.520000e-03 6.360940e-01 -4.054370e-01 -3.366820e-01 5.636050e-01 -3.239000e-03 -1.990800e-02 -3.010700e-02
64 21 pvqj -6.774941 -0.273434 -1.035956 -1.683000e-03 -6.356000e-03 1.889000e-03 5.533900e-02 1.377690e-01 9.678230e-01 2.031670e-01 -1.125400e-02 3.478000e-03 -2.673000e-03
65 22 pvqj -8.773612 -6.910883 -0.677091 3.434000e-03 -5.348000e-03 1.652000e-03 6.768350e-01 -3.517570e-01 2.726150e-01 -5.863810e-01 -8.146000e-03 -1.549700e-02 5.452000e-03
66 23 pvqj 4.785469 -24.060139 -5.008295 1.873000e-03 -1.792000e-03 -3.326000e-03 3.176530e-01 -3.247900e-01 -4.967000e-02 -8.894610e-01 -4.081300e-02 6.679000e-03 1.346500e-02
67 24 pvqj -2.190793 -0.705841 -13.221351 -8.084000e-03 6.740000e-04 7.045000e-03 6.827080e-01 -2.482790e-01 -2.745740e-01 -6.299820e-01 1.860000e-03 -2.323200e-02 1.863400e-02
68 25 pvqj -3.304524 -5.667624 -8.888533 5.870000e-03 4.110000e-04 5.081000e-03 1.348020e-01 -4.415940e-01 4.636160e-01 7.562290e-01 -1.228000e-02 -7.729000e-03 1.413600e-02
69 26 pvqj -13.328066 -6.696966 -20.017234 8.284000e-03 7.500000e-05 -4.622000e-03 1.335700e-02 3.524400e-01 8.317410e-01 4.287350e-01 4.179700e-02 1.294100e-02 -9.601000e-03
70 27 pvqj 6.367653 3.467639 -8.404819 -2.760000e-04 -3.147000e-03 3.975000e-03 4.984810e-01 6.940500e-02 -8.023820e-01 3.207540e-01 4.883000e-03 -1.554400e-02 2.537000e-02
71 28 pvqj -12.308185 -7.37975 -26.433109 3.241000e-03 3.627000e-03 4.431000e-03 1.294800e-01 -8.909310e-01 2.590930e-01 3.497810e-01 2.103400e-02 -9.424000e-03 3.830000e-03
72 29 pvqj 1.683282 -4.167168 -15.403743 -5.200000e-03 -3.295000e-03 5.687000e-03 3.667050e-01 -6.020050e-01 -5.256150e-01 -4.762830e-01 3.801000e-03 7.478000e-03 7.560000e-03
73 30 pvqj 12.531276 -10.584185 2.98372 -1.524000e-03 -5.390000e-04 -9.900000e-04 1.045090e-01 -2.215500e-01 7.901290e-01 5.618620e-01 -1.106600e-02 -4.649000e-03 7.390000e-03
74 31 pvqj 7.199277 -0.733949 3.613354 -4.350000e-03 -3.496000e-03 -8.231000e-03 8.585320e-01 -2.922840e-01 -2.528120e-01 3.370150e-01 -6.354000e-03 5.410000e-03 -1.583200e-02
75 32 pvqj -22.260612 -7.905479 -18.374943 -3.180000e-03 -3.896000e-03 2.238000e-03 7.526120e-01 -4.754530e-01 4.458970e-01 9.325500e-02 -4.439400e-02 -2.000000e-06 -5.180200e-02
76 33 pvqj -6.074488 -6.807043 -0.63924 -8.520000e-04 -3.360000e-04 -1.809000e-03 6.448140e-01 5.672900e-02 6.761870e-01 3.518070e-01 1.953700e-02 9.279000e-03 3.626000e-03
77 34 pvqj -5.745664 -5.282793 -7.03886 -4.759000e-03 7.424000e-03 3.076000e-03 7.782730e-01 -2.438270e-01 1.412300e-02 5.784800e-01 1.478100e-02 -8.595000e-03 -9.724000e-03
78 35 pvqj -0.180357 -14.921317 -10.787947 -2.261000e-03 8.223000e-03 5.976000e-03 2.329500e-01 -9.319530e-01 1.340070e-01 2.433920e-01 -6.200000e-04 2.334000e-03 -8.619000e-03
79 36 pvqj -10.872585 1.415406 -8.0219 -8.600000e-04 4.024000e-03 2.539000e-03 8.417200e-02 1.304930e-01 -4.899130e-01 -8.578300e-01 1.438400e-02 -6.807000e-03 -1.244000e-03
80 37 pvqj -7.231633 5.429577 -11.993219 1.061000e-03 3.880000e-03 5.150000e-04 4.953100e-02 -6.767080e-01 7.229210e-01 -1.303770e-01 -5.327000e-03 -9.326000e-03 -2.257200e-02
81 38 pvqj -6.270277 -11.835748 -7.983941 1.150000e-03 1.909000e-03 -7.769000e-03 4.791770e-01 7.889050e-01 -3.082700e-02 3.834940e-01 -1.289200e-02 -1.117900e-02 1.629000e-03
82 39 pvqj -10.34056 -2.656846 -26.302167 -1.992000e-03 -1.019000e-03 -4.102000e-03 5.746010e-01 -5.510400e-01 -5.882720e-01 -1.418610e-01 -7.314000e-03 8.891000e-03 1.237400e-02
83 40 pvqj 8.422672 7.113805 -15.374704 2.422000e-03 -9.820000e-04 -2.733000e-03 5.882960e-01 1.108960e-01 7.111650e-01 -3.685850e-01 -4.339100e-02 3.338000e-03 2.130100e-02
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85 42 pvqj 14.683407 -4.105133 -15.332406 8.480000e-04 -6.455000e-03 -8.719000e-03 3.848130e-01 1.447990e-01 -5.361240e-01 7.372400e-01 4.364000e-03 4.455000e-03 -2.380000e-04
86 43 pvqj 4.990717 -10.750167 -6.093074 -3.787000e-03 -4.315000e-03 -7.800000e-05 6.151390e-01 4.907920e-01 -4.480340e-01 4.242560e-01 -3.236400e-02 -1.705000e-03 -9.212000e-03
87 44 pvqj -4.034352 6.876283 -10.827642 1.081000e-03 1.493000e-03 1.070000e-03 5.649480e-01 5.871450e-01 4.121980e-01 4.076600e-01 2.422900e-02 3.249000e-03 -6.667000e-03
88 45 pvqj 1.309328 -3.893168 -10.554873 2.869000e-03 -1.856000e-03 3.560000e-04 1.453510e-01 3.589890e-01 -8.231040e-01 4.153310e-01 -2.305800e-02 -8.300000e-05 2.314100e-02
89 46 pvqj 14.608719 11.785775 -7.326244 -1.624000e-03 -3.051000e-03 1.530000e-03 2.221710e-01 -9.427670e-01 -1.050300e-01 2.253870e-01 -1.606000e-02 8.930000e-03 -1.794500e-02
90 47 pvqj 4.499993 5.910493 -1.350217 -1.271000e-03 -8.580000e-04 -4.790000e-04 3.021280e-01 -2.034170e-01 5.110110e-01 -7.785940e-01 -1.758000e-03 3.058000e-02 -2.100000e-04
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92 49 pvqj -8.735806 6.611576 -16.655017 -1.904000e-03 5.120000e-03 -4.810000e-04 5.146540e-01 1.599160e-01 8.415150e-01 3.754900e-02 1.188000e-03 7.569000e-03 -2.780000e-04
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97 54 pvqj 2.983942 -0.325468 -0.664455 -2.250000e-03 5.513000e-03 -9.675000e-03 2.326180e-01 1.217260e-01 9.443520e-01 -1.981700e-01 1.204300e-02 -5.725000e-03 -2.021900e-02
98 55 pvqj -4.275204 6.792434 -0.595194 -4.271000e-03 7.100000e-03 2.996000e-03 4.147780e-01 -1.013280e-01 -7.786590e-01 -4.597630e-01 3.759800e-02 -1.311500e-02 -1.159700e-02
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102 59 pvqj 1.790318 2.133868 -19.074745 3.812000e-03 4.174000e-03 -3.557000e-03 1.813060e-01 7.702700e-01 5.765940e-01 -2.033520e-01 1.302200e-02 -1.406300e-02 3.191800e-02
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104 61 pvqj -5.225133 -4.238891 -3.264159 1.652000e-03 1.033000e-03 -2.750000e-03 1.337600e-01 -6.877620e-01 3.528690e-01 -6.201410e-01 -3.104000e-03 -1.088500e-02 -3.694700e-02
105 62 pvqj 5.08883 6.573183 -8.645604 -4.833000e-03 3.986000e-03 1.318000e-03 1.991760e-01 7.536400e-01 -4.868290e-01 3.941490e-01 -2.971000e-02 7.986000e-03 -1.058600e-02
106 63 pvqj 10.509292 7.55215 -0.645832 1.449000e-03 5.260000e-04 -1.339000e-03 9.373540e-01 6.813400e-02 -3.346560e-01 -6.878100e-02 -2.284500e-02 2.473000e-03 1.948600e-02
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109 66 pvqj -9.818952 -3.893745 -1.979569 -1.630000e-04 -1.277000e-03 -1.780000e-04 6.927490e-01 6.427450e-01 -3.218240e-01 5.836300e-02 2.347900e-02 6.544000e-03 -7.877000e-03
110 67 pvqj 9.903646 4.977585 0.582881 -4.075000e-03 -3.126000e-03 1.045000e-03 6.079030e-01 1.908820e-01 8.544600e-02 -7.659740e-01 2.118300e-02 -2.028700e-02 -7.207000e-03
111 68 pvqj -6.729399 -16.811138 -8.329902 1.484000e-03 -4.195000e-03 -4.867000e-03 4.264170e-01 6.571100e-02 -7.518300e-01 4.986000e-01 -5.056000e-03 -4.344000e-03 -2.213300e-02
112 69 pvqj -19.876304 -2.78322 -0.031312 -1.530000e-03 -1.150000e-04 -3.595000e-03 3.282800e-02 9.380510e-01 -4.752300e-02 -3.416480e-01 4.269000e-03 -7.292000e-03 -3.301000e-03
113 70 pvqj 7.700307 -15.238967 -3.513673 1.896000e-03 3.867000e-03 -3.710000e-03 1.993000e-02 -4.825140e-01 -2.798970e-01 -8.297230e-01 -3.149700e-02 6.539000e-03 1.208900e-02
114 71 pvqj -1.639063 -8.260942 -11.553833 1.577000e-03 -6.585000e-03 -7.910000e-04 7.435010e-01 1.919400e-02 -7.035700e-02 6.647470e-01 -7.710000e-03 -1.565700e-02 5.003600e-02
115 72 pvqj -17.601525 -22.476331 -21.313751 5.356000e-03 -3.130000e-04 3.807000e-03 2.831690e-01 2.205430e-01 3.513960e-01 -8.646950e-01 -1.192800e-02 1.152000e-02 -9.635000e-03
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298 255 pvqj 8.583312 4.261343 7.407898 9.390000e-04 5.715000e-03 -4.780000e-03 3.312200e-01 1.893820e-01 4.819520e-01 7.887650e-01 2.582300e-02 -1.007600e-02 3.249300e-02
299 </StuntDoubles>
300 </Snapshot>
301 </OOPSE>