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root/group/trunk/OOPSE-4/samples/metals/Sutton-Chen/Au_bulk_QSC.md
Revision: 2990
Committed: Thu Aug 31 20:12:12 2006 UTC (17 years, 10 months ago) by chrisfen
File size: 164006 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 "metals.md"
4
5
6 component{
7 type = "Au";
8 nMol = 1372;
9 }
10
11 targetTemp = 400.0;
12 targetPressure = 1.0;
13
14 forceField = "SC";
15 forceFieldFileName = "SuttonChen.QSC.frc";
16 //forceFieldVariant="QSC";
17
18 ensemble = "NVE";
19 dt = 4.0;
20 runTime = 3e4;
21
22 thermalTime = 400.0;
23 sampleTime = 500.0;
24 seed = 985456376;
25
26 tempSet="true";
27 useInitialExtendedSystemState="false";
28 useInitialTime="false";
29 tauThermostat = 1E3;
30 tauBarostat = 5E3;
31 </MetaData>
32 <Snapshot>
33 <FrameData>
34 Time: 0
35 Hmat: {{ 28.5445, 0, 0 }, { 0, 28.5445, 0 }, { 0, 0, 28.5445 }}
36 Thermostat: 0 , 0
37 Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }}
38 </FrameData>
39 <StuntDoubles>
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1326 1286 pv 24.466699 12.23335 22.427808 0.000000e+00 0.000000e+00 0.000000e+00
1327 1287 pv 24.466699 10.194458 24.466699 0.000000e+00 0.000000e+00 0.000000e+00
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1333 1293 pv 22.427808 16.311133 4.077783 0.000000e+00 0.000000e+00 0.000000e+00
1334 1294 pv 24.466699 16.311133 2.038892 0.000000e+00 0.000000e+00 0.000000e+00
1335 1295 pv 24.466699 14.272241 4.077783 0.000000e+00 0.000000e+00 0.000000e+00
1336 1296 pv 22.427808 14.272241 6.116675 0.000000e+00 0.000000e+00 0.000000e+00
1337 1297 pv 22.427808 16.311133 8.155566 0.000000e+00 0.000000e+00 0.000000e+00
1338 1298 pv 24.466699 16.311133 6.116675 0.000000e+00 0.000000e+00 0.000000e+00
1339 1299 pv 24.466699 14.272241 8.155566 0.000000e+00 0.000000e+00 0.000000e+00
1340 1300 pv 22.427808 14.272241 10.194458 0.000000e+00 0.000000e+00 0.000000e+00
1341 1301 pv 22.427808 16.311133 12.23335 0.000000e+00 0.000000e+00 0.000000e+00
1342 1302 pv 24.466699 16.311133 10.194458 0.000000e+00 0.000000e+00 0.000000e+00
1343 1303 pv 24.466699 14.272241 12.23335 0.000000e+00 0.000000e+00 0.000000e+00
1344 1304 pv 22.427808 14.272241 14.272241 0.000000e+00 0.000000e+00 0.000000e+00
1345 1305 pv 22.427808 16.311133 16.311133 0.000000e+00 0.000000e+00 0.000000e+00
1346 1306 pv 24.466699 16.311133 14.272241 0.000000e+00 0.000000e+00 0.000000e+00
1347 1307 pv 24.466699 14.272241 16.311133 0.000000e+00 0.000000e+00 0.000000e+00
1348 1308 pv 22.427808 14.272241 18.350024 0.000000e+00 0.000000e+00 0.000000e+00
1349 1309 pv 22.427808 16.311133 20.388916 0.000000e+00 0.000000e+00 0.000000e+00
1350 1310 pv 24.466699 16.311133 18.350024 0.000000e+00 0.000000e+00 0.000000e+00
1351 1311 pv 24.466699 14.272241 20.388916 0.000000e+00 0.000000e+00 0.000000e+00
1352 1312 pv 22.427808 14.272241 22.427808 0.000000e+00 0.000000e+00 0.000000e+00
1353 1313 pv 22.427808 16.311133 24.466699 0.000000e+00 0.000000e+00 0.000000e+00
1354 1314 pv 24.466699 16.311133 22.427808 0.000000e+00 0.000000e+00 0.000000e+00
1355 1315 pv 24.466699 14.272241 24.466699 0.000000e+00 0.000000e+00 0.000000e+00
1356 1316 pv 22.427808 18.350024 -2.038892 0.000000e+00 0.000000e+00 0.000000e+00
1357 1317 pv 22.427808 20.388916 0 0.000000e+00 0.000000e+00 0.000000e+00
1358 1318 pv 24.466699 20.388916 -2.038892 0.000000e+00 0.000000e+00 0.000000e+00
1359 1319 pv 24.466699 18.350024 0 0.000000e+00 0.000000e+00 0.000000e+00
1360 1320 pv 22.427808 18.350024 2.038892 0.000000e+00 0.000000e+00 0.000000e+00
1361 1321 pv 22.427808 20.388916 4.077783 0.000000e+00 0.000000e+00 0.000000e+00
1362 1322 pv 24.466699 20.388916 2.038892 0.000000e+00 0.000000e+00 0.000000e+00
1363 1323 pv 24.466699 18.350024 4.077783 0.000000e+00 0.000000e+00 0.000000e+00
1364 1324 pv 22.427808 18.350024 6.116675 0.000000e+00 0.000000e+00 0.000000e+00
1365 1325 pv 22.427808 20.388916 8.155566 0.000000e+00 0.000000e+00 0.000000e+00
1366 1326 pv 24.466699 20.388916 6.116675 0.000000e+00 0.000000e+00 0.000000e+00
1367 1327 pv 24.466699 18.350024 8.155566 0.000000e+00 0.000000e+00 0.000000e+00
1368 1328 pv 22.427808 18.350024 10.194458 0.000000e+00 0.000000e+00 0.000000e+00
1369 1329 pv 22.427808 20.388916 12.23335 0.000000e+00 0.000000e+00 0.000000e+00
1370 1330 pv 24.466699 20.388916 10.194458 0.000000e+00 0.000000e+00 0.000000e+00
1371 1331 pv 24.466699 18.350024 12.23335 0.000000e+00 0.000000e+00 0.000000e+00
1372 1332 pv 22.427808 18.350024 14.272241 0.000000e+00 0.000000e+00 0.000000e+00
1373 1333 pv 22.427808 20.388916 16.311133 0.000000e+00 0.000000e+00 0.000000e+00
1374 1334 pv 24.466699 20.388916 14.272241 0.000000e+00 0.000000e+00 0.000000e+00
1375 1335 pv 24.466699 18.350024 16.311133 0.000000e+00 0.000000e+00 0.000000e+00
1376 1336 pv 22.427808 18.350024 18.350024 0.000000e+00 0.000000e+00 0.000000e+00
1377 1337 pv 22.427808 20.388916 20.388916 0.000000e+00 0.000000e+00 0.000000e+00
1378 1338 pv 24.466699 20.388916 18.350024 0.000000e+00 0.000000e+00 0.000000e+00
1379 1339 pv 24.466699 18.350024 20.388916 0.000000e+00 0.000000e+00 0.000000e+00
1380 1340 pv 22.427808 18.350024 22.427808 0.000000e+00 0.000000e+00 0.000000e+00
1381 1341 pv 22.427808 20.388916 24.466699 0.000000e+00 0.000000e+00 0.000000e+00
1382 1342 pv 24.466699 20.388916 22.427808 0.000000e+00 0.000000e+00 0.000000e+00
1383 1343 pv 24.466699 18.350024 24.466699 0.000000e+00 0.000000e+00 0.000000e+00
1384 1344 pv 22.427808 22.427808 -2.038892 0.000000e+00 0.000000e+00 0.000000e+00
1385 1345 pv 22.427808 24.466699 0 0.000000e+00 0.000000e+00 0.000000e+00
1386 1346 pv 24.466699 24.466699 -2.038892 0.000000e+00 0.000000e+00 0.000000e+00
1387 1347 pv 24.466699 22.427808 0 0.000000e+00 0.000000e+00 0.000000e+00
1388 1348 pv 22.427808 22.427808 2.038892 0.000000e+00 0.000000e+00 0.000000e+00
1389 1349 pv 22.427808 24.466699 4.077783 0.000000e+00 0.000000e+00 0.000000e+00
1390 1350 pv 24.466699 24.466699 2.038892 0.000000e+00 0.000000e+00 0.000000e+00
1391 1351 pv 24.466699 22.427808 4.077783 0.000000e+00 0.000000e+00 0.000000e+00
1392 1352 pv 22.427808 22.427808 6.116675 0.000000e+00 0.000000e+00 0.000000e+00
1393 1353 pv 22.427808 24.466699 8.155566 0.000000e+00 0.000000e+00 0.000000e+00
1394 1354 pv 24.466699 24.466699 6.116675 0.000000e+00 0.000000e+00 0.000000e+00
1395 1355 pv 24.466699 22.427808 8.155566 0.000000e+00 0.000000e+00 0.000000e+00
1396 1356 pv 22.427808 22.427808 10.194458 0.000000e+00 0.000000e+00 0.000000e+00
1397 1357 pv 22.427808 24.466699 12.23335 0.000000e+00 0.000000e+00 0.000000e+00
1398 1358 pv 24.466699 24.466699 10.194458 0.000000e+00 0.000000e+00 0.000000e+00
1399 1359 pv 24.466699 22.427808 12.23335 0.000000e+00 0.000000e+00 0.000000e+00
1400 1360 pv 22.427808 22.427808 14.272241 0.000000e+00 0.000000e+00 0.000000e+00
1401 1361 pv 22.427808 24.466699 16.311133 0.000000e+00 0.000000e+00 0.000000e+00
1402 1362 pv 24.466699 24.466699 14.272241 0.000000e+00 0.000000e+00 0.000000e+00
1403 1363 pv 24.466699 22.427808 16.311133 0.000000e+00 0.000000e+00 0.000000e+00
1404 1364 pv 22.427808 22.427808 18.350024 0.000000e+00 0.000000e+00 0.000000e+00
1405 1365 pv 22.427808 24.466699 20.388916 0.000000e+00 0.000000e+00 0.000000e+00
1406 1366 pv 24.466699 24.466699 18.350024 0.000000e+00 0.000000e+00 0.000000e+00
1407 1367 pv 24.466699 22.427808 20.388916 0.000000e+00 0.000000e+00 0.000000e+00
1408 1368 pv 22.427808 22.427808 22.427808 0.000000e+00 0.000000e+00 0.000000e+00
1409 1369 pv 22.427808 24.466699 24.466699 0.000000e+00 0.000000e+00 0.000000e+00
1410 1370 pv 24.466699 24.466699 22.427808 0.000000e+00 0.000000e+00 0.000000e+00
1411 1371 pv 24.466699 22.427808 24.466699 0.000000e+00 0.000000e+00 0.000000e+00
1412 </StuntDoubles>
1413 </Snapshot>
1414 </OOPSE>