Commit 89fb25fe authored by COULAUD Olivier's avatar COULAUD Olivier

Remove noDist in Data

parent 5d5b6d5d
# PerSize DOMAIN_SIZE ENERGY
-1 64 0.0288 4.35095270585633e+00
0 128 0.143855 2.95927632466761e+00
1 256 0.545394 4.29096123695206e+00
2 512 3.92982 4.62535195665754e+00
3 1024 28.8061 4.70904628870072e+00
4 2048 228.941 4.72997598521508e+00
5 4096 1314.65 4.73521031144200e+00
6 8192 14236.2 4.73650962794840e+00
7 16384 113172 4.73674022925353e+00
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318 -2.07197235E+00 2.70372471E-01 6.95411465E+00 -1.10080000E+03 2.50820000E+03 3.46690000E+03
319 6.24112765E+00 6.43234247E+00 7.69354651E-01 -8.64570000E+03 8.33610000E+03 -8.15150000E+03
320 5.87422765E+00 6.92194247E+00 1.56041465E+00 2.16590000E+03 -1.03880000E+03 2.47020000E+03
321 6.46472765E+00 5.49374247E+00 1.03198465E+00 6.10320000E+03 -7.10390000E+03 6.17590000E+03
322 -5.76927235E+00 7.91724247E+00 1.07941465E+00 7.85830000E+03 -1.23490000E+04 -4.97100000E+03
323 -6.08497235E+00 8.33064247E+00 1.93351465E+00 -4.63060000E+03 5.17640000E+03 3.72160000E+03
324 -5.80507235E+00 8.59664247E+00 3.46474651E-01 3.03880000E+02 4.44360000E+03 -1.08870000E+03
325 6.12937654E-01 7.74604247E+00 5.72774651E-01 -5.52470000E+03 2.52760000E+03 5.72600000E+02
326 1.55952765E+00 7.42984247E+00 5.09744651E-01 2.85240000E+03 -3.89730000E+03 6.52270000E+02
327 3.05476545E-02 7.17314247E+00 -3.96734933E-03 1.10840000E+03 -3.45160000E+03 -2.21290000E+03
328 5.47452765E+00 -1.94515753E+00 5.75491465E+00 6.20410000E+03 1.01970000E+04 7.36080000E+03
329 5.49382765E+00 -2.73445753E+00 5.14131465E+00 -2.69350000E+03 -8.00180000E+03 -5.14030000E+03
330 4.53872765E+00 -1.59955753E+00 5.82501465E+00 -3.21920000E+03 -1.11800000E+02 4.02850000E+02
331 5.14817654E-01 2.70784247E+00 5.73721465E+00 1.04320000E+04 -1.00080000E+04 3.68660000E+03
332 5.87517654E-01 3.61374247E+00 6.15431465E+00 -3.59300000E+03 9.28080000E+03 4.53100000E+02
333 -3.24252346E-01 2.65604247E+00 5.19561465E+00 -8.62130000E+03 2.08900000E+03 -2.14860000E+03
334 -8.02277235E+00 3.34284247E+00 -1.78918535E+00 1.59330000E+04 1.78790000E+04 6.29270000E+03
335 8.18532765E+00 3.20184247E+00 -1.83298535E+00 -5.93370000E+03 -6.23480000E+03 -3.99210000E+03
336 -7.55357235E+00 2.51294247E+00 -2.09088535E+00 1.08910000E+03 -8.60790000E+03 -1.21930000E+03
337 -5.61977235E+00 -1.37295753E+00 -4.06478535E+00 -1.43010000E+04 -4.42780000E+03 2.14130000E+03
338 -4.93087235E+00 -6.62377529E-01 -3.92158535E+00 1.05810000E+04 6.18550000E+03 -1.03920000E+02
339 -5.20697235E+00 -2.27215753E+00 -3.91948535E+00 4.01950000E+03 -1.26330000E+03 5.53640000E+02
340 -1.64277235E+00 -3.93805753E+00 7.07965067E-03 3.38790000E+02 5.30390000E+02 1.33400000E+04
341 -2.56607235E+00 -3.58425753E+00 -1.42855349E-01 -3.48210000E+03 9.85290000E+02 -3.84420000E+03
342 -1.19617235E+00 -4.08985753E+00 -8.74675349E-01 1.91870000E+03 -8.78120000E+02 -8.78670000E+03
343 3.14262765E+00 1.89774247E+00 5.82871465E+00 6.31510000E+03 -9.51600000E+03 -4.38870000E+03
344 3.78252765E+00 2.52614247E+00 6.27091465E+00 2.30990000E+03 8.26650000E+03 6.43230000E+03
345 2.21012765E+00 2.11064247E+00 6.12061465E+00 -8.04870000E+03 4.50770000E+03 1.73920000E+03
346 -1.47337235E+00 -1.22035753E+00 -4.24668535E+00 -1.30760000E+04 2.93370000E+03 -7.70610000E+03
347 -1.13617235E+00 -7.39617529E-01 -3.43728535E+00 5.24650000E+03 3.05380000E+03 6.55390000E+03
348 -7.20272346E-01 -1.71765753E+00 -4.67748535E+00 6.26590000E+03 -4.67820000E+03 1.30710000E+03
349 1.59172765E+00 -6.63135753E+00 4.07001465E+00 1.08520000E+04 -4.50450000E+02 -1.11670000E+04
350 1.84902765E+00 -6.56695753E+00 5.03421465E+00 -1.04770000E+03 1.11940000E+03 9.30050000E+03
351 5.96137654E-01 -6.68485753E+00 3.99301465E+00 -8.54680000E+03 7.25290000E+02 3.38480000E+03
352 8.35432765E+00 -5.95885753E+00 -6.66818535E+00 -2.01710000E+03 4.19730000E+03 4.66990000E+02
353 -7.86207235E+00 -5.77065753E+00 -6.71978535E+00 2.98480000E+03 -1.67080000E+03 -3.57090000E+02
354 8.20852765E+00 -6.94195753E+00 -6.55738535E+00 1.88200000E+03 -3.38740000E+03 5.16050000E+01
355 7.77037654E-01 4.35774247E+00 -6.62868535E+00 3.66760000E+03 2.79940000E+03 6.85130000E+03
356 4.87627654E-01 3.40054247E+00 -6.62168535E+00 -2.59330000E+03 -5.37290000E+03 -2.41740000E+03
357 1.60867654E-01 4.88854247E+00 -7.21058535E+00 -2.72240000E+03 -1.28840000E+03 -3.43200000E+03
358 -1.03097235E+00 3.05282471E-01 -1.86008535E+00 -3.70420000E+03 -1.70260000E+03 -1.35380000E+04
359 -3.66582346E-01 4.12592471E-01 -1.12048535E+00 3.47790000E+03 3.84320000E+02 8.92460000E+03
360 -1.92947235E+00 9.65634713E-02 -1.47408535E+00 -1.74820000E+03 -8.59340000E+02 3.91820000E+03
361 -2.32927235E+00 3.36274247E+00 -3.71085349E-01 9.49890000E+03 1.56100000E+03 -8.98910000E+03
362 -2.82927235E+00 4.06244247E+00 1.39142651E-01 -5.21500000E+03 2.77490000E+03 2.83610000E+03
363 -2.35547235E+00 2.49944247E+00 1.32897651E-01 -2.44180000E+03 -6.16380000E+03 6.17070000E+03
364 7.63952765E+00 -4.51285753E+00 -4.03638535E+00 -7.33630000E+03 6.68750000E+03 6.22800000E+02
365 7.40982765E+00 -4.79275753E+00 -4.96858535E+00 2.34100000E+03 -3.16790000E+03 -3.99860000E+03
366 8.49702765E+00 -4.94635753E+00 -3.75938535E+00 6.15610000E+03 -4.68130000E+03 2.57550000E+03
367 -4.04207235E+00 8.42624247E+00 5.41121465E+00 -4.19850000E+03 6.17970000E+02 -5.63380000E+03
368 -4.03027235E+00 7.94454247E+00 6.28751465E+00 3.24590000E+03 -2.61910000E+03 4.87250000E+03
369 -3.55207235E+00 7.88624247E+00 4.72691465E+00 5.68020000E+03 -6.70510000E+02 2.29410000E+02
370 2.82162765E+00 -1.68785753E+00 -4.25818535E+00 -1.09850000E+04 9.74480000E+02 2.53560000E+03
371 3.57032765E+00 -1.81685753E+00 -3.60788535E+00 5.19730000E+03 6.00150000E+02 2.06530000E+03
372 3.16702765E+00 -1.79475753E+00 -5.19048535E+00 6.53490000E+03 -2.42400000E+03 -5.52610000E+03
373 4.44292765E+00 -7.04505753E+00 8.33601465E+00 -2.59260000E+03 1.14520000E+04 7.40810000E+03
374 4.68362765E+00 -6.49355753E+00 7.53731465E+00 1.25360000E+03 -1.56150000E+03 -3.84480000E+03
375 4.20212765E+00 -7.97025753E+00 8.04261465E+00 3.32370000E+03 -7.95390000E+03 -4.63110000E+03
376 3.67632765E+00 2.47324713E-02 -1.67018535E+00 -2.04190000E+03 -8.21480000E+03 7.33050000E+03
377 3.08062765E+00 7.70682471E-01 -1.96798535E+00 -3.17190000E+03 5.79000000E+03 -2.55390000E+03
378 4.55932765E+00 9.71564713E-02 -2.13398535E+00 3.63220000E+03 2.06380000E+03 -6.28870000E+03
379 -5.87322346E-01 -4.70835753E+00 -7.44348535E+00 -5.04750000E+03 -3.46120000E+03 -8.22110000E+03
380 -8.51372346E-01 -3.74395753E+00 -7.42878535E+00 9.14060000E+02 1.48290000E+03 2.21880000E+03
381 -5.71023455E-02 -4.92185753E+00 -6.62288535E+00 3.66130000E+03 -2.15200000E+02 5.15440000E+03
382 3.89982765E+00 4.77314247E+00 2.90271465E+00 -2.93080000E+02 1.45240000E+04 1.68720000E+03
383 4.28362765E+00 4.04994247E+00 3.47681465E+00 2.02840000E+03 -9.25220000E+03 2.75690000E+02
384 3.35552765E+00 4.36444247E+00 2.17021465E+00 -2.54030000E+03 -8.71670000E+03 -3.03100000E+03
385 -5.65862346E-01 -8.45945753E+00 7.36171465E+00 4.10150000E+02 -4.61500000E+03 4.27590000E+03
386 -7.14472346E-01 -7.59335753E+00 6.88461465E+00 -1.96230000E+02 5.20460000E+03 -3.23060000E+03
387 3.59140654E-01 8.72004247E+00 7.74131465E+00 2.61950000E+03 2.69330000E+03 -2.31130000E+03
388 5.87392765E+00 -6.85475753E+00 4.36621465E+00 6.89930000E+03 9.97620000E+03 7.07370000E+03
389 5.46672765E+00 -7.08165753E+00 3.48151465E+00 -6.20870000E+03 -5.88720000E+03 -5.36390000E+03
390 6.11322765E+00 -7.69685753E+00 4.84941465E+00 -1.82970000E+03 -3.84540000E+03 -5.67020000E+02
391 -1.04587235E+00 -3.97585753E+00 2.69001465E+00 8.29920000E+03 -6.38810000E+03 9.01550000E+03
392 -1.64647235E+00 -3.22915753E+00 2.97601465E+00 -5.13060000E+03 3.77140000E+03 -1.06110000E+03
393 -9.20372346E-01 -3.94225753E+00 1.69851465E+00 -3.59200000E+03 2.21170000E+03 -8.32020000E+03
394 4.72222765E+00 7.18334247E+00 -1.66998535E+00 -1.54580000E+04 8.37380000E+03 -4.40900000E+02
395 4.91902765E+00 6.88224247E+00 -7.36875349E-01 6.22210000E+03 -1.09950000E+03 2.76810000E+03
396 5.40982765E+00 6.81064247E+00 -2.29298535E+00 9.63270000E+03 -4.51330000E+03 -2.49500000E+03
397 -4.31997235E+00 5.79504247E+00 -2.41148535E+00 -3.14790000E+03 -8.13650000E+02 -2.35780000E+03
398 -3.94097235E+00 5.76494247E+00 -1.48658535E+00 2.20810000E+03 -3.86020000E+02 4.11720000E+03
399 -3.80047235E+00 6.44664247E+00 -2.96408535E+00 7.10550000E+02 1.05380000E+03 4.29980000E+02
400 -5.65697235E+00 -3.69205753E+00 -7.00368535E+00 1.50690000E+03 -1.06080000E+04 -3.17940000E+03
401 -5.04337235E+00 -2.90375753E+00 -6.95808535E+00 -4.83410000E+00 5.57660000E+03 1.64590000E+03
402 -6.59927235E+00 -3.39035753E+00 -6.85828535E+00 -1.14710000E+03 6.28340000E+03 1.57810000E+03
403 9.95547654E-01 1.95274247E+00 3.07551465E+00 -4.42290000E+03 -1.10460000E+04 -6.15410000E+03
404 1.52292765E+00 2.55324247E+00 2.47451465E+00 3.40870000E+03 5.51900000E+03 -2.93370000E+03
405 1.24574765E+00 2.12974247E+00 4.02741465E+00 1.31640000E+03 3.35520000E+03 5.57870000E+03
406 -5.42627235E+00 4.17264247E+00 -6.01478535E+00 -3.46190000E+03 -1.71370000E+04 -5.93840000E+03
407 -5.66817235E+00 4.35804247E+00 -5.06238535E+00 -2.21700000E+03 7.14790000E+03 7.29070000E+03
408 -4.83967235E+00 4.90574247E+00 -6.35898535E+00 4.48790000E+03 1.22420000E+04 -9.83720000E+02
409 3.18412765E+00 -5.72517529E-01 2.02431465E+00 2.36280000E+03 1.00590000E+03 8.06040000E+03
410 2.70012765E+00 -1.01415753E+00 1.26881465E+00 -1.23070000E+03 -4.50770000E+03 -5.66190000E+03
411 2.80962765E+00 3.43062471E-01 2.17081465E+00 -1.09200000E+03 1.78600000E+03 -7.73500000E+02
412 7.04282765E+00 2.35124247E+00 5.82161465E+00 3.64130000E+03 1.24420000E+04 -7.59370000E+03
413 7.23442765E+00 1.36994247E+00 5.80071465E+00 1.05740000E+03 -1.02460000E+04 4.51000000E+03
414 6.33292765E+00 2.53834247E+00 6.50051465E+00 -4.01870000E+03 -1.27350000E+03 4.67570000E+03
415 -1.56947235E+00 -5.83715753E+00 6.56361465E+00 6.68820000E+03 -1.47630000E+04 -5.46660000E+02
416 -2.22907235E+00 -5.10695753E+00 6.38521465E+00 -2.34570000E+03 1.17860000E+04 -2.19090000E+03
417 -1.05717235E+00 -5.62805753E+00 7.39651465E+00 1.18110000E+03 4.01290000E+03 3.76850000E+03
418 5.72217654E-01 5.64942471E-01 3.40114651E-01 6.14930000E+02 1.56180000E+03 -3.05630000E+03
419 5.48807654E-01 9.64602471E-01 1.22151465E+00 -1.81490000E+03 3.37910000E+03 4.11890000E+03
420 1.02286765E+00 -2.81197529E-01 4.79714651E-01 1.06360000E+03 -4.67570000E+03 -1.42060000E+03
Box SPC water from DLPOLY TEST17
2 0 420 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 -3.9194E+00 -1.4412E+00
-1.5754E+01 1.2260E+01 -2.4271E+01
-3.6388E+03 -1.2735E+03 -4.9024E+01
OW 7 16.000000 -0.820000
7.9647E+00 -1.7965E+00 -3.7489E+00
-7.0865E-01 -1.5733E-01 -4.2780E+00
-4.2108E+03 6.6513E+03 8.2817E+02
HW 8 1.000800 0.410000
8.1575E+00 -2.7727E+00 -3.6495E+00
-2.4036E+01 -5.2515E+00 -9.0643E+00
2.6358E+02 -3.8759E+03 -6.6537E+02
HW 9 1.000800 0.410000
-8.3765E+00 -1.2812E+00 -3.7069E+00
1.2617E+01 -2.1663E+01 -1.2020E+01
3.0139E+03 -1.5719E+03 -5.6656E+02
OW 10 16.000000 -0.820000
3.2716E+00 2.6688E+00 -6.0663E+00
4.6138E-01 2.6564E-01 2.5477E-01
8.2291E+03 7.7242E+03 8.7873E+02
HW 11 1.000800 0.410000
2.9917E+00 1.7871E+00 -5.6865E+00
-6.3589E+00 1.0190E+01 1.8266E+01
-4.9836E+03 -5.4852E+03 -2.0509E+02
HW 12 1.000800 0.410000
2.5978E+00 2.9708E+00 -6.7407E+00
1.6948E+00 -7.2757E+00 -4.3551E+00
-3.6632E+03 -3.6885E+02 -4.2326E+02
OW 13 16.000000 -0.820000
-6.2698E+00 3.4030E+00 1.2614E-01
2.6564E+00 -3.7330E+00 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.