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root/OpenMD/branches/development/samples/argon/500.md
Revision: 1812
Committed: Fri Nov 16 21:18:42 2012 UTC (12 years, 5 months ago) by gezelter
File size: 35905 byte(s)
Log Message: 
MERGE OpenMD trunk changes 1803:1811 into development branch

File Contents

# User Rev Content
1 gezelter 1390 <OpenMD version=1>
2 chrisfen 1028 <MetaData>
3 gezelter 2 #include "lj.md"
4    
5 tim 790
6 gezelter 2 component{
7     type = "Ar";
8     nMol = 500;
9     }
10    
11    
12     forceField = "LJ";
13 cli2 1289 targetTemp = 178.5;
14 gezelter 2 tauThermostat = 1e3;
15 chrisfen 723 cutoffRadius = 9.0;
16 gezelter 1583 cutoffMethod = "SHIFTED_FORCE";
17 gezelter 1544 skinThickness = 1.0;
18 gezelter 2
19 chrisfen 594 ensemble = "NVE";
20 gezelter 2 dt = 1.0;
21 gezelter 1812 runTime = 10000;
22 gezelter 2
23 gezelter 1812 sampleTime = 500;
24 gezelter 1070 statusTime = 10;
25 gezelter 2
26     thermalTime = 1000.0;
27 gezelter 1640 tempSet = "false";
28 chrisfen 1028 </MetaData>
29     <Snapshot>
30     <FrameData>
31     Time: 10000
32 cli2 1289 Hmat: {{ 30.482111, 0, 0 }, { 0, 30.482111, 0 }, { 0, 0, 30.482111 }}
33 chrisfen 1028 Thermostat: 6.69307e-07 , 0.0146392
34     Barostat: {{ 0, 0, 0 }, { 0, 0, 0 }, { 0, 0, 0 }}
35     </FrameData>
36     <StuntDoubles>
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351     314 pv 27.433899 12.192844 15.241055 0 0 0
352     315 pv 3.048211 18.289266 15.241055 0 0 0
353     316 pv 9.144633 18.289266 15.241055 0 0 0
354     317 pv 15.241055 18.289266 15.241055 0 0 0
355     318 pv 21.337477 18.289266 15.241055 0 0 0
356     319 pv 27.433899 18.289266 15.241055 0 0 0
357     320 pv 3.048211 24.385688 15.241055 0 0 0
358     321 pv 9.144633 24.385688 15.241055 0 0 0
359     322 pv 15.241055 24.385688 15.241055 0 0 0
360     323 pv 21.337477 24.385688 15.241055 0 0 0
361     324 pv 27.433899 24.385688 15.241055 0 0 0
362     325 pv 3.048211 0 21.337477 0 0 0
363     326 pv 9.144633 0 21.337477 0 0 0
364     327 pv 15.241055 0 21.337477 0 0 0
365     328 pv 21.337477 0 21.337477 0 0 0
366     329 pv 27.433899 0 21.337477 0 0 0
367     330 pv 3.048211 6.096422 21.337477 0 0 0
368     331 pv 9.144633 6.096422 21.337477 0 0 0
369     332 pv 15.241055 6.096422 21.337477 0 0 0
370     333 pv 21.337477 6.096422 21.337477 0 0 0
371     334 pv 27.433899 6.096422 21.337477 0 0 0
372     335 pv 3.048211 12.192844 21.337477 0 0 0
373     336 pv 9.144633 12.192844 21.337477 0 0 0
374     337 pv 15.241055 12.192844 21.337477 0 0 0
375     338 pv 21.337477 12.192844 21.337477 0 0 0
376     339 pv 27.433899 12.192844 21.337477 0 0 0
377     340 pv 3.048211 18.289266 21.337477 0 0 0
378     341 pv 9.144633 18.289266 21.337477 0 0 0
379     342 pv 15.241055 18.289266 21.337477 0 0 0
380     343 pv 21.337477 18.289266 21.337477 0 0 0
381     344 pv 27.433899 18.289266 21.337477 0 0 0
382     345 pv 3.048211 24.385688 21.337477 0 0 0
383     346 pv 9.144633 24.385688 21.337477 0 0 0
384     347 pv 15.241055 24.385688 21.337477 0 0 0
385     348 pv 21.337477 24.385688 21.337477 0 0 0
386     349 pv 27.433899 24.385688 21.337477 0 0 0
387     350 pv 3.048211 0 27.433899 0 0 0
388     351 pv 9.144633 0 27.433899 0 0 0
389     352 pv 15.241055 0 27.433899 0 0 0
390     353 pv 21.337477 0 27.433899 0 0 0
391     354 pv 27.433899 0 27.433899 0 0 0
392     355 pv 3.048211 6.096422 27.433899 0 0 0
393     356 pv 9.144633 6.096422 27.433899 0 0 0
394     357 pv 15.241055 6.096422 27.433899 0 0 0
395     358 pv 21.337477 6.096422 27.433899 0 0 0
396     359 pv 27.433899 6.096422 27.433899 0 0 0
397     360 pv 3.048211 12.192844 27.433899 0 0 0
398     361 pv 9.144633 12.192844 27.433899 0 0 0
399     362 pv 15.241055 12.192844 27.433899 0 0 0
400     363 pv 21.337477 12.192844 27.433899 0 0 0
401     364 pv 27.433899 12.192844 27.433899 0 0 0
402     365 pv 3.048211 18.289266 27.433899 0 0 0
403     366 pv 9.144633 18.289266 27.433899 0 0 0
404     367 pv 15.241055 18.289266 27.433899 0 0 0
405     368 pv 21.337477 18.289266 27.433899 0 0 0
406     369 pv 27.433899 18.289266 27.433899 0 0 0
407     370 pv 3.048211 24.385688 27.433899 0 0 0
408     371 pv 9.144633 24.385688 27.433899 0 0 0
409     372 pv 15.241055 24.385688 27.433899 0 0 0
410     373 pv 21.337477 24.385688 27.433899 0 0 0
411     374 pv 27.433899 24.385688 27.433899 0 0 0
412     375 pv 0 3.048211 3.048211 0 0 0
413     376 pv 6.096422 3.048211 3.048211 0 0 0
414     377 pv 12.192844 3.048211 3.048211 0 0 0
415     378 pv 18.289266 3.048211 3.048211 0 0 0
416     379 pv 24.385688 3.048211 3.048211 0 0 0
417     380 pv 0 9.144633 3.048211 0 0 0
418     381 pv 6.096422 9.144633 3.048211 0 0 0
419     382 pv 12.192844 9.144633 3.048211 0 0 0
420     383 pv 18.289266 9.144633 3.048211 0 0 0
421     384 pv 24.385688 9.144633 3.048211 0 0 0
422     385 pv 0 15.241055 3.048211 0 0 0
423     386 pv 6.096422 15.241055 3.048211 0 0 0
424     387 pv 12.192844 15.241055 3.048211 0 0 0
425     388 pv 18.289266 15.241055 3.048211 0 0 0
426     389 pv 24.385688 15.241055 3.048211 0 0 0
427     390 pv 0 21.337477 3.048211 0 0 0
428     391 pv 6.096422 21.337477 3.048211 0 0 0
429     392 pv 12.192844 21.337477 3.048211 0 0 0
430     393 pv 18.289266 21.337477 3.048211 0 0 0
431     394 pv 24.385688 21.337477 3.048211 0 0 0
432     395 pv 0 27.433899 3.048211 0 0 0
433     396 pv 6.096422 27.433899 3.048211 0 0 0
434     397 pv 12.192844 27.433899 3.048211 0 0 0
435     398 pv 18.289266 27.433899 3.048211 0 0 0
436     399 pv 24.385688 27.433899 3.048211 0 0 0
437     400 pv 0 3.048211 9.144633 0 0 0
438     401 pv 6.096422 3.048211 9.144633 0 0 0
439     402 pv 12.192844 3.048211 9.144633 0 0 0
440     403 pv 18.289266 3.048211 9.144633 0 0 0
441     404 pv 24.385688 3.048211 9.144633 0 0 0
442     405 pv 0 9.144633 9.144633 0 0 0
443     406 pv 6.096422 9.144633 9.144633 0 0 0
444     407 pv 12.192844 9.144633 9.144633 0 0 0
445     408 pv 18.289266 9.144633 9.144633 0 0 0
446     409 pv 24.385688 9.144633 9.144633 0 0 0
447     410 pv 0 15.241055 9.144633 0 0 0
448     411 pv 6.096422 15.241055 9.144633 0 0 0
449     412 pv 12.192844 15.241055 9.144633 0 0 0
450     413 pv 18.289266 15.241055 9.144633 0 0 0
451     414 pv 24.385688 15.241055 9.144633 0 0 0
452     415 pv 0 21.337477 9.144633 0 0 0
453     416 pv 6.096422 21.337477 9.144633 0 0 0
454     417 pv 12.192844 21.337477 9.144633 0 0 0
455     418 pv 18.289266 21.337477 9.144633 0 0 0
456     419 pv 24.385688 21.337477 9.144633 0 0 0
457     420 pv 0 27.433899 9.144633 0 0 0
458     421 pv 6.096422 27.433899 9.144633 0 0 0
459     422 pv 12.192844 27.433899 9.144633 0 0 0
460     423 pv 18.289266 27.433899 9.144633 0 0 0
461     424 pv 24.385688 27.433899 9.144633 0 0 0
462     425 pv 0 3.048211 15.241055 0 0 0
463     426 pv 6.096422 3.048211 15.241055 0 0 0
464     427 pv 12.192844 3.048211 15.241055 0 0 0
465     428 pv 18.289266 3.048211 15.241055 0 0 0
466     429 pv 24.385688 3.048211 15.241055 0 0 0
467     430 pv 0 9.144633 15.241055 0 0 0
468     431 pv 6.096422 9.144633 15.241055 0 0 0
469     432 pv 12.192844 9.144633 15.241055 0 0 0
470     433 pv 18.289266 9.144633 15.241055 0 0 0
471     434 pv 24.385688 9.144633 15.241055 0 0 0
472     435 pv 0 15.241055 15.241055 0 0 0
473     436 pv 6.096422 15.241055 15.241055 0 0 0
474     437 pv 12.192844 15.241055 15.241055 0 0 0
475     438 pv 18.289266 15.241055 15.241055 0 0 0
476     439 pv 24.385688 15.241055 15.241055 0 0 0
477     440 pv 0 21.337477 15.241055 0 0 0
478     441 pv 6.096422 21.337477 15.241055 0 0 0
479     442 pv 12.192844 21.337477 15.241055 0 0 0
480     443 pv 18.289266 21.337477 15.241055 0 0 0
481     444 pv 24.385688 21.337477 15.241055 0 0 0
482     445 pv 0 27.433899 15.241055 0 0 0
483     446 pv 6.096422 27.433899 15.241055 0 0 0
484     447 pv 12.192844 27.433899 15.241055 0 0 0
485     448 pv 18.289266 27.433899 15.241055 0 0 0
486     449 pv 24.385688 27.433899 15.241055 0 0 0
487     450 pv 0 3.048211 21.337477 0 0 0
488     451 pv 6.096422 3.048211 21.337477 0 0 0
489     452 pv 12.192844 3.048211 21.337477 0 0 0
490     453 pv 18.289266 3.048211 21.337477 0 0 0
491     454 pv 24.385688 3.048211 21.337477 0 0 0
492     455 pv 0 9.144633 21.337477 0 0 0
493     456 pv 6.096422 9.144633 21.337477 0 0 0
494     457 pv 12.192844 9.144633 21.337477 0 0 0
495     458 pv 18.289266 9.144633 21.337477 0 0 0
496     459 pv 24.385688 9.144633 21.337477 0 0 0
497     460 pv 0 15.241055 21.337477 0 0 0
498     461 pv 6.096422 15.241055 21.337477 0 0 0
499     462 pv 12.192844 15.241055 21.337477 0 0 0
500     463 pv 18.289266 15.241055 21.337477 0 0 0
501     464 pv 24.385688 15.241055 21.337477 0 0 0
502     465 pv 0 21.337477 21.337477 0 0 0
503     466 pv 6.096422 21.337477 21.337477 0 0 0
504     467 pv 12.192844 21.337477 21.337477 0 0 0
505     468 pv 18.289266 21.337477 21.337477 0 0 0
506     469 pv 24.385688 21.337477 21.337477 0 0 0
507     470 pv 0 27.433899 21.337477 0 0 0
508     471 pv 6.096422 27.433899 21.337477 0 0 0
509     472 pv 12.192844 27.433899 21.337477 0 0 0
510     473 pv 18.289266 27.433899 21.337477 0 0 0
511     474 pv 24.385688 27.433899 21.337477 0 0 0
512     475 pv 0 3.048211 27.433899 0 0 0
513     476 pv 6.096422 3.048211 27.433899 0 0 0
514     477 pv 12.192844 3.048211 27.433899 0 0 0
515     478 pv 18.289266 3.048211 27.433899 0 0 0
516     479 pv 24.385688 3.048211 27.433899 0 0 0
517     480 pv 0 9.144633 27.433899 0 0 0
518     481 pv 6.096422 9.144633 27.433899 0 0 0
519     482 pv 12.192844 9.144633 27.433899 0 0 0
520     483 pv 18.289266 9.144633 27.433899 0 0 0
521     484 pv 24.385688 9.144633 27.433899 0 0 0
522     485 pv 0 15.241055 27.433899 0 0 0
523     486 pv 6.096422 15.241055 27.433899 0 0 0
524     487 pv 12.192844 15.241055 27.433899 0 0 0
525     488 pv 18.289266 15.241055 27.433899 0 0 0
526     489 pv 24.385688 15.241055 27.433899 0 0 0
527     490 pv 0 21.337477 27.433899 0 0 0
528     491 pv 6.096422 21.337477 27.433899 0 0 0
529     492 pv 12.192844 21.337477 27.433899 0 0 0
530     493 pv 18.289266 21.337477 27.433899 0 0 0
531     494 pv 24.385688 21.337477 27.433899 0 0 0
532     495 pv 0 27.433899 27.433899 0 0 0
533     496 pv 6.096422 27.433899 27.433899 0 0 0
534     497 pv 12.192844 27.433899 27.433899 0 0 0
535     498 pv 18.289266 27.433899 27.433899 0 0 0
536     499 pv 24.385688 27.433899 27.433899 0 0 0
537 chrisfen 1028 </StuntDoubles>
538     </Snapshot>
539 gezelter 1390 </OpenMD>