Notebook

Setup¶

Download scripts and results¶

In [ ]:

!git clone https://github.com/pm6022/gruppo7.git
!unzip ./gruppo7/dat_files_550.zip
!unzip ./gruppo7/dat_files_573.zip
!unzip ./gruppo7/dat_files_590.zip
!unzip ./gruppo7/dat_files_620.zip
!unzip ./gruppo7/dat_files_630.zip

Download LAMMPS¶

In [ ]:

!apt-get install lammps

Reading package lists... Done
Building dependency tree       
Reading state information... Done
The following additional packages will be installed:
  fonts-mathjax javascript-common lammps-doc libjs-jquery libjs-mathjax
  libjs-underscore
Suggested packages:
  apache2 | lighttpd | httpd fonts-mathjax-extras fonts-stix libjs-mathjax-doc
The following NEW packages will be installed:
  fonts-mathjax javascript-common lammps lammps-doc libjs-jquery libjs-mathjax
  libjs-underscore
0 upgraded, 7 newly installed, 0 to remove and 39 not upgraded.
Need to get 52.0 MB of archives.
After this operation, 113 MB of additional disk space will be used.
Get:1 http://archive.ubuntu.com/ubuntu bionic/universe amd64 fonts-mathjax all 2.7.3+dfsg-1 [2,208 kB]
Get:2 http://archive.ubuntu.com/ubuntu bionic/main amd64 javascript-common all 11 [6,066 B]
Get:3 http://archive.ubuntu.com/ubuntu bionic/main amd64 libjs-jquery all 3.2.1-1 [152 kB]
Get:4 http://archive.ubuntu.com/ubuntu bionic-updates/main amd64 libjs-underscore all 1.8.3~dfsg-1ubuntu0.1 [60.4 kB]
Get:5 http://archive.ubuntu.com/ubuntu bionic/universe amd64 lammps amd64 0~20161109.git9806da6-7 [3,896 kB]
Get:6 http://archive.ubuntu.com/ubuntu bionic/universe amd64 libjs-mathjax all 2.7.3+dfsg-1 [5,653 kB]
Get:7 http://archive.ubuntu.com/ubuntu bionic/universe amd64 lammps-doc all 0~20161109.git9806da6-7 [40.0 MB]
Fetched 52.0 MB in 3s (17.1 MB/s)
Selecting previously unselected package fonts-mathjax.
(Reading database ... 160772 files and directories currently installed.)
Preparing to unpack .../0-fonts-mathjax_2.7.3+dfsg-1_all.deb ...
Unpacking fonts-mathjax (2.7.3+dfsg-1) ...
Selecting previously unselected package javascript-common.
Preparing to unpack .../1-javascript-common_11_all.deb ...
Unpacking javascript-common (11) ...
Selecting previously unselected package libjs-jquery.
Preparing to unpack .../2-libjs-jquery_3.2.1-1_all.deb ...
Unpacking libjs-jquery (3.2.1-1) ...
Selecting previously unselected package libjs-underscore.
Preparing to unpack .../3-libjs-underscore_1.8.3~dfsg-1ubuntu0.1_all.deb ...
Unpacking libjs-underscore (1.8.3~dfsg-1ubuntu0.1) ...
Selecting previously unselected package lammps.
Preparing to unpack .../4-lammps_0~20161109.git9806da6-7_amd64.deb ...
Unpacking lammps (0~20161109.git9806da6-7) ...
Selecting previously unselected package libjs-mathjax.
Preparing to unpack .../5-libjs-mathjax_2.7.3+dfsg-1_all.deb ...
Unpacking libjs-mathjax (2.7.3+dfsg-1) ...
Selecting previously unselected package lammps-doc.
Preparing to unpack .../6-lammps-doc_0~20161109.git9806da6-7_all.deb ...
Unpacking lammps-doc (0~20161109.git9806da6-7) ...
Setting up libjs-jquery (3.2.1-1) ...
Setting up fonts-mathjax (2.7.3+dfsg-1) ...
Setting up libjs-underscore (1.8.3~dfsg-1ubuntu0.1) ...
Setting up libjs-mathjax (2.7.3+dfsg-1) ...
Setting up lammps-doc (0~20161109.git9806da6-7) ...
Setting up lammps (0~20161109.git9806da6-7) ...
Setting up javascript-common (11) ...
Processing triggers for man-db (2.8.3-2ubuntu0.1) ...
Processing triggers for fontconfig (2.12.6-0ubuntu2) ...

Computation of Lennar-Jones Parameters¶

$\frac{\epsilon}{k_B} = \frac{T_C}{1.32}$

$\sigma = \biggl(\frac{0.129 \epsilon}{P_C}\biggr)^{(1/3)}$

$T_C = 593,75 K$

$P_C = 41,6 atm$

In [ ]:

Tc = 593.75 # K
Pc = 41.6 # atm
kb = 0.001985875	# kcal/(K * mol)
N = 1000
Na = 6.022*10**(23) 
rho = 8.7 # kg/cum
PM = 92.14

eps = kb*Tc/1.32     #units real ha le energie in kcal/mol
#sigma = (0.129*eps/Pc)**(1/3)    #units real ha le distanze in angstrom
# quindi : kcal/atm = 41.2928695 L = 0.0412928695 cum, fratto avogadro per togliere le moli e 
# moltiplicato per 10^30 per ottenere armstrom cubi
sigma = (0.129*eps/Pc*0.0412928695*10**30/Na)**(1/3) 

V = (N/Na*PM/1000)/rho*10**(30)
L = V**(1/3)

print('eps :', eps)
print('sigma :', sigma)
print('V :', V)
print('L :', L)

Simulations¶

TOLUENE 550¶

In [ ]:

!mpirun --allow-run-as-root -np 2 lammps -in toluene550_in.LJ_3D_NVT

Output streaming troncato alle ultime 5000 righe.
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1999580 -68.1156673565634 1672.06771145612 1740.18337881269 561.50557225511 4.3086674835158 17576000
1999582 2261479.41107202
1999584 2261481.55110259
1999586 2261483.72308915
1999588 2261485.88394447
1999590 2261488.04760055
1999592 2261490.21676412
1999594 2261492.36498052
1999596 2261494.55409261
1999598 2261496.68401093
1999600 2261498.85084592
1999600 -68.0800990069309 1652.690039455 1720.77013846193 554.998257550438 4.25131382278123 17576000
1999602 2261501.00044634
1999604 2261503.12866597
1999606 2261505.30807248
1999608 2261507.44664212
1999610 2261509.65421754
1999612 2261511.80186068
1999614 2261513.98104312
1999616 2261516.1237734
1999618 2261518.28464188
1999620 2261520.42623671
1999620 -68.1605660821218 1541.7324881699 1609.89305425202 517.737037264026 3.95275875687268 17576000
1999622 2261522.56206001
1999624 2261524.72295998
1999626 2261526.87390584
1999628 2261529.05006829
1999630 2261531.20002537
1999632 2261533.36095045
1999634 2261535.48453237
1999636 2261537.66446116
1999638 2261539.80519098
1999640 2261541.9903112
1999640 -68.3754401212391 1764.51800244559 1832.89344256683 592.551775223761 4.51908628563833 17576000
1999642 2261544.16923475
1999644 2261546.31398973
1999646 2261548.47567986
1999648 2261550.59491366
1999650 2261552.7526465
1999652 2261554.8715517
1999654 2261557.02513056
1999656 2261559.16798837
1999658 2261561.32417482
1999660 2261563.52414532
1999660 -68.7152663536535 1616.57252478451 1685.28779113816 542.869451040668 4.11851465614806 17576000
1999662 2261565.64842801
1999664 2261567.81679781
1999666 2261569.93329178
1999668 2261572.09234058
1999670 2261574.2256831
1999672 2261576.39612889
1999674 2261578.52694231
1999676 2261580.67431869
1999678 2261582.79460484
1999680 2261584.90800768
1999680 -69.0791826161192 1646.318241276 1715.39742389212 552.858511559127 4.1788116955079 17576000
1999682 2261587.05500896
1999684 2261589.18209944
1999686 2261591.35428044
1999688 2261593.46992389
1999690 2261595.61718275
1999692 2261597.72955385
1999694 2261599.84052397
1999696 2261601.9850543
1999698 2261604.11076844
1999700 2261606.28066581
1999700 -69.5218112031722 1619.24008162042 1688.7618928236 543.765256884781 4.09004137209443 17576000
1999702 2261608.40592211
1999704 2261610.55558106
1999706 2261612.65385426
1999708 2261614.8073525
1999710 2261616.93114307
1999712 2261619.10286412
1999714 2261621.23232005
1999716 2261623.38146603
1999718 2261625.50041872
1999720 2261627.64052064
1999720 -70.019321809053 1677.64712704658 1747.66644885564 563.379224214601 4.22282493224037 17576000
1999722 2261629.77668967
1999724 2261631.93413426
1999726 2261634.08195527
1999728 2261636.22234661
1999730 2261638.36907439
1999732 2261640.49114742
1999734 2261642.64058782
1999736 2261644.77482421
1999738 2261646.9433651
1999740 2261649.0692572
1999740 -70.4767523866584 1667.33586498258 1737.81261736923 559.916546796542 4.17685061881292 17576000
1999742 2261651.22631304
1999744 2261653.33225096
1999746 2261655.48578653
1999748 2261657.58918638
1999750 2261659.74858357
1999752 2261661.87369715
1999754 2261664.03418121
1999756 2261666.15049131
1999758 2261668.30346526
1999760 2261670.42989649
1999760 -71.0217026094296 1586.4261789068 1657.44788151623 532.745853128045 3.94644419728736 17576000
1999762 2261672.59711398
1999764 2261674.74506672
1999766 2261676.89000121
1999768 2261679.05017461
1999770 2261681.17998774
1999772 2261683.32944593
1999774 2261685.44666203
1999776 2261687.60520866
1999778 2261689.73662931
1999780 2261691.8962414
1999780 -71.624891939709 1568.27339316889 1639.8982851086 526.649873716475 3.87913075360782 17576000
1999782 2261694.00795598
1999784 2261696.16897434
1999786 2261698.28029079
1999788 2261700.45666568
1999790 2261702.58433406
1999792 2261704.76674922
1999794 2261706.88561186
1999796 2261709.04998235
1999798 2261711.16758329
1999800 2261713.34724968
1999800 -72.1690889090117 1664.73271295063 1736.90180185964 559.042369057595 4.11183275953887 17576000
1999802 2261715.47748418
1999804 2261717.64829812
1999806 2261719.76496947
1999808 2261721.92177009
1999810 2261724.04779432
1999812 2261726.19303768
1999814 2261728.34065859
1999816 2261730.49180192
1999818 2261732.63534177
1999820 2261734.77954523
1999820 -72.5489115962782 1683.65565186269 1756.20456345897 565.396977528155 4.14684725568243 17576000
1999822 2261736.92651792
1999824 2261739.08034229
1999826 2261741.2459291
1999828 2261743.3900666
1999830 2261745.57087181
1999832 2261747.69889657
1999834 2261749.8649701
1999836 2261751.98305004
1999838 2261754.16013385
1999840 2261756.29235221
1999840 -72.717145761913 1662.94756811546 1735.66471387738 558.442890480646 4.08410595831197 17576000
1999842 2261758.46628442
1999844 2261760.57757508
1999846 2261762.74486946
1999848 2261764.8626608
1999850 2261767.04118733
1999852 2261769.17709315
1999854 2261771.36007832
1999856 2261773.49069749
1999858 2261775.6586936
1999860 2261777.7911628
1999860 -72.5075604557888 1582.04301427445 1654.55057473024 531.273920294038 3.87193452434147 17576000
1999862 2261779.97429242
1999864 2261782.1190914
1999866 2261784.2903402
1999868 2261786.42843834
1999870 2261788.58615886
1999872 2261790.73148828
1999874 2261792.86841045
1999876 2261795.03763936
1999878 2261797.18263278
1999880 2261799.35076439
1999880 -72.0456784265995 1550.43082636993 1622.47650479653 520.658070506408 3.7935862046436 17576000
1999882 2261801.48571125
1999884 2261803.65421175
1999886 2261805.79801254
1999888 2261807.98847064
1999890 2261810.13416037
1999892 2261812.33577165
1999894 2261814.47072084
1999896 2261816.65043264
1999898 2261818.77366144
1999900 2261820.9574444
1999900 -71.486954694821 1651.27491165822 1722.76186635305 554.523036279256 4.06215853373403 17576000
1999902 2261823.09904118
1999904 2261825.28478589
1999906 2261827.41783697
1999908 2261829.58202857
1999910 2261831.73245805
1999912 2261833.88490193
1999914 2261836.05141604
1999916 2261838.21879526
1999918 2261840.40495885
1999920 2261842.56680917
1999920 -71.195177478598 1663.82139526889 1735.01657274749 558.736334826515 4.09756935226766 17576000
1999922 2261844.73777883
1999924 2261846.87857333
1999926 2261849.06699494
1999928 2261851.22193314
1999930 2261853.44113489
1999932 2261855.60166074
1999934 2261857.78315954
1999936 2261859.9236475
1999938 2261862.10983439
1999940 2261864.27544573
1999940 -71.3195316730329 1612.55414718748 1683.87367886051 541.520019198466 3.95999785259936 17576000
1999942 2261866.46888626
1999944 2261868.66793648
1999946 2261870.83501043
1999948 2261873.01679889
1999950 2261875.15789479
1999952 2261877.35207407
1999954 2261879.51202164
1999956 2261881.73340553
1999958 2261883.90111916
1999960 2261886.0852173
1999960 -71.8919151867053 1676.67893368077 1748.57084886748 563.054090270444 4.11560703419021 17576000
1999962 2261888.2417374
1999964 2261890.41441559
1999966 2261892.59228328
1999968 2261894.77176725
1999970 2261896.98333625
1999972 2261899.14815047
1999974 2261901.34168751
1999976 2261903.48114071
1999978 2261905.6713548
1999980 2261907.83703551
1999980 -72.6015860351432 1627.65213266695 1700.25371870209 546.590150580387 3.97515524995117 17576000
1999982 2261910.05305408
1999984 2261912.22807669
1999986 2261914.40953093
1999988 2261916.57962383
1999990 2261918.74062209
1999992 2261920.92178338
1999994 2261923.0926145
1999996 2261925.32150474
1999998 2261927.48174937
2000000 2261929.67807194
2000000 -73.187176097482 1676.3137052466 1749.50088134408 562.931441050242 4.09196883501887 17576000
100000000    562.93144   -73.187176            0    1603.1265    4.0919688 
Loop time of 5411.22 on 2 procs for 100000000 steps with 1000 atoms

Performance: 31.934 ns/day, 0.752 hours/ns, 18480.135 timesteps/s
91.3% CPU use with 2 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 989        | 995.69     | 1002.4     |  21.2 | 18.40
Neigh   | 4.2198     | 4.2297     | 4.2396     |   0.5 |  0.08
Comm    | 1592.6     | 1597.4     | 1602.3     |  12.2 | 29.52
Output  | 2.8743     | 2.8825     | 2.8907     |   0.5 |  0.05
Modify  | 2024.7     | 2067.2     | 2109.7     |  93.5 | 38.20
Other   |            | 743.7      |            |       | 13.74

Nlocal:    500 ave 501 max 499 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:    290 ave 292 max 288 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:    252.5 ave 265 max 240 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 505
Ave neighs/atom = 0.505
Neighbor list builds = 18839
Dangerous builds = 0
Total wall time: 1:39:07

TOLUENE 573¶

In [ ]:

!mpirun --allow-run-as-root -np 2 lammps -in toluene573_in.LJ_3D_NVT

Output streaming troncato alle ultime 5000 righe.
195481 183934.368590797
195482 183935.5256613
195483 183936.688191301
195484 183937.840152508
195485 183938.98401011
195486 183940.141869947
195487 183941.323132655
195488 183942.483390844
195489 183943.625275734
195490 183944.776141849
195490 -68.7469418886218 1717.03526481374 1785.78220670236 576.606355320284 4.31860599737183 17576000
195491 183945.93934805
195492 183947.097690069
195493 183948.224825192
195494 183949.359716956
195495 183950.520243646
195496 183951.681322745
195497 183952.830441876
195498 183953.970205081
195499 183955.126871711
195500 183956.304302681
195500 -68.9065815902425 1760.92850359483 1829.83508518507 591.346367337166 4.43163011206959 17576000
195501 183957.46241718
195502 183958.602974114
195503 183959.752584296
195504 183960.912143009
195505 183962.070833786
195506 183963.22549046
195507 183964.37932457
195508 183965.534639606
195509 183966.69061157
195510 183967.846398147
195510 -69.0669492231983 1705.9225765601 1774.9895257833 572.87454689267 4.2871012452218 17576000
195511 183969.001780544
195512 183970.156961601
195513 183971.31304612
195514 183972.470371493
195515 183973.626563781
195516 183974.7790905
195517 183975.931577116
195518 183977.09408484
195519 183978.263296929
195520 183979.413369095
195520 -69.2686707846182 1647.87464407086 1717.14331485548 553.38117510678 4.1340580631863 17576000
195521 183980.547519238
195522 183981.706015149
195523 183982.880533964
195524 183984.042024207
195525 183985.191145557
195526 183986.343593918
195527 183987.524384035
195528 183988.707529919
195529 183989.858511181
195530 183991.008394892
195530 -69.5071734689966 1702.32490994717 1771.83208341616 571.666396148273 4.27309375775655 17576000
195531 183992.171232682
195532 183993.340419423
195533 183994.486671511
195534 183995.618017817
195535 183996.774752146
195536 183997.94171024
195537 183999.099423184
195538 184000.247681025
195539 184001.404103507
195540 184002.587299743
195540 -69.7621604111827 1788.55744275402 1858.3196031652 600.624582081157 4.49450622504615 17576000
195541 184003.756537892
195542 184004.902083058
195543 184006.053173842
195544 184007.218136318
195545 184008.382383815
195546 184009.513908884
195547 184010.648198227
195548 184011.810456958
195549 184012.97628394
195550 184014.12894074
195550 -69.9846305967935 1666.17795976647 1736.16259036326 559.527704749936 4.17352214527246 17576000
195551 184015.268025185
195552 184016.421597672
195553 184017.601149137
195554 184018.765741923
195555 184019.910393044
195556 184021.061611425
195557 184022.224328068
195558 184023.38679232
195559 184024.544985511
195560 184025.700988357
195560 -70.2433141663541 1700.35928081814 1770.6025949845 571.006308221587 4.25942958078108 17576000
195561 184026.861306265
195562 184028.035635699
195563 184029.203464206
195564 184030.346886127
195565 184031.493994529
195566 184032.668011005
195567 184033.842521615
195568 184035.004860002
195569 184036.160073821
195570 184037.315567877
195570 -70.5167300251019 1708.8957703933 1779.4125004184 573.872990253125 4.2786001904673 17576000
195571 184038.484880326
195572 184039.665523538
195573 184040.820107
195574 184041.960612464
195575 184043.118502871
195576 184044.287366803
195577 184045.450516968
195578 184046.608177724
195579 184047.765811414
195580 184048.927156385
195580 -70.7529682091367 1722.02477819238 1792.77774640152 578.281909214276 4.31017399162893 17576000
195581 184050.098649928
195582 184051.271853297
195583 184052.422455629
195584 184053.566059283
195585 184054.73407552
195586 184055.913125227
195587 184057.075228283
195588 184058.231467467
195589 184059.39121762
195590 184060.556253136
195590 -71.0183286540891 1725.44674113973 1796.46506979382 579.431056016059 4.31653614897719 17576000
195591 184061.719409065
195592 184062.867117678
195593 184064.012592401
195594 184065.185153662
195595 184066.363004712
195596 184067.518848595
195597 184068.670039022
195598 184069.829625523
195599 184070.996527862
195600 184072.157209453
195600 -71.2461712396816 1672.01915991428 1743.26533115397 561.489267914623 4.17568858427199 17576000
195601 184073.294110779
195602 184074.439194608
195603 184075.612649683
195604 184076.781975122
195605 184077.936037624
195606 184079.088937661
195607 184080.274369538
195608 184081.467261308
195609 184082.631344071
195610 184083.785056353
195610 -71.3862102534299 1686.12115277342 1757.50736302685 566.224929943173 4.21160329986156 17576000
195611 184084.944508269
195612 184086.121353902
195613 184087.299302491
195614 184088.444690318
195615 184089.589764622
195616 184090.757084017
195617 184091.928077433
195618 184093.089409863
195619 184094.247106182
195620 184095.407294862
195620 -71.4877612494351 1707.68174724717 1779.1695084966 573.465302958689 4.26776026884451 17576000
195621 184096.569904538
195622 184097.731890626
195623 184098.884314809
195624 184100.029596187
195625 184101.194748831
195626 184102.373656652
195627 184103.532468991
195628 184104.673342234
195629 184105.827781218
195630 184106.991399825
195630 -71.6019290835644 1713.74098672011 1785.34291580367 575.500087019389 4.28411896806 17576000
195631 184108.154552392
195632 184109.313448231
195633 184110.469112654
195634 184111.63297718
195635 184112.809937283
195636 184113.974937045
195637 184115.115884285
195638 184116.269269063
195639 184117.44614114
195640 184118.617077959
195640 -71.678102176325 1711.50626533359 1783.18436750991 574.749633851512 4.27990169545662 17576000
195641 184119.774550914
195642 184120.928147993
195643 184122.102411826
195644 184123.2940667
195645 184124.455403286
195646 184125.606451506
195647 184126.770141465
195648 184127.944790051
195649 184129.103902091
195650 184130.237098127
195650 -71.6804077596293 1631.5219750199 1703.20238277953 547.889702045942 4.07480318867561 17576000
195651 184131.389825951
195652 184132.5596699
195653 184133.725262588
195654 184134.880021597
195655 184136.031569418
195656 184137.205074726
195657 184138.388240885
195658 184139.544996616
195659 184140.692547345
195660 184141.853495434
195660 -71.6045088898072 1717.85844714426 1789.46295603407 576.882792370293 4.30367663748344 17576000
195661 184143.021551558
195662 184144.186474503
195663 184145.34744804
195664 184146.509083124
195665 184147.684641489
195666 184148.876028296
195667 184150.040056992
195668 184151.187784568
195669 184152.350540976
195670 184153.531451385
195670 -71.4749702756008 1755.6533417843 1827.1283120599 589.574888388756 4.40755223783561 17576000
195671 184154.693164735
195672 184155.825771901
195673 184156.976079267
195674 184158.146464417
195675 184159.317840826
195676 184160.468893087
195677 184161.603764969
195678 184162.771795419
195679 184163.95305718
195680 184165.113394376
195680 -71.2365259870239 1667.42927229346 1738.66579828048 559.947914381235 4.18525913213611 17576000
195681 184166.262888008
195682 184167.431583679
195683 184168.625077151
195684 184169.786927202
195685 184170.932299084
195686 184172.099051976
195687 184173.278410189
195688 184174.440196502
195689 184175.583619196
195690 184176.748754881
195690 -70.9341782488278 1772.87569612076 1843.80987436959 595.358414893706 4.46790356155754 17576000
195691 184177.938160424
195692 184179.11185448
195693 184180.266997167
195694 184181.422781054
195695 184182.603160764
195696 184183.79090518
195697 184184.940008927
195698 184186.089906061
195699 184187.261569241
195700 184188.437679769
195700 -70.6042402767052 1717.91799799825 1788.52223827496 576.902790445801 4.33420858640662 17576000
195701 184189.589983097
195702 184190.726147846
195703 184191.900775682
195704 184193.081561455
195705 184194.239226762
195706 184195.389744542
195707 184196.56206723
195708 184197.748751807
195709 184198.903398704
195710 184200.045637169
195710 -70.2350296129873 1666.26254550106 1736.49757511405 559.556109916174 4.20977738928092 17576000
195711 184201.208873561
195712 184202.386594389
195713 184203.552324589
195714 184204.693716986
195715 184205.851108573
195716 184207.039349923
195717 184208.210008077
195718 184209.362363778
195719 184210.522335406
195720 184211.708682826
195720 -69.8415287270866 1794.13556330597 1863.97709203305 602.497799147171 4.55267707904506 17576000
195721 184212.889023146
195722 184214.031652313
195723 184215.187296242
195724 184216.365071781
195725 184217.537801767
195726 184218.685823968
195727 184219.835719341
195728 184221.026109889
195729 184222.204126811
195730 184223.358378466
195730 -69.4484312210061 1663.90029902749 1733.3487302485 558.762831899465 4.22418440570347 17576000
195731 184224.514837748
195732 184225.694179165
195733 184226.877960591
195734 184228.022137253
195735 184229.170385375
195736 184230.343897502
195737 184231.519562554
195738 184232.675499897
195739 184233.816582887
195740 184234.985403507
195740 -69.0825284568388 1770.80313669053 1839.88566514737 594.66241815809 4.51183376457495 17576000
195741 184236.172555569
195742 184237.336794338
195743 184238.487227838
195744 184239.652928579
195745 184240.838433025
195746 184242.00005191
195747 184243.137237557
195748 184244.300288228
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199371 188442.713118689
199372 188443.852193773
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199378 188450.774298376
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199380 188453.069849236
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199381 188454.195517412
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199391 188465.747420913
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199401 188477.189473105
199402 188478.35438973
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199405 188481.7774862
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199410 188487.538909834
199410 -76.1512759834365 1707.91825292735 1784.06952891079 573.544725135423 4.28782167341863 17576000
199411 188488.689037078
199412 188489.839918823
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199417 188495.586223115
199418 188496.715127956
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199420 188499.006749891
199420 -76.0188741396878 1730.36299800863 1806.38187214832 581.082009268498 4.34483841295551 17576000
199421 188500.159958395
199422 188501.291730806
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199430 188510.460401438
199430 -75.8429578178724 1691.64947501707 1767.49243283494 568.081423985706 4.24361982174956 17576000
199431 188511.597506678
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199441 188523.040344196
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199450 -75.440390481015 1746.34114397677 1821.78153445778 586.447711825843 4.38626148494983 17576000
199451 188534.523061457
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199460 188544.861854426
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199461 188545.986034423
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199470 188556.320876196
199470 -74.9410832871474 1734.54661798186 1809.48770126901 582.486931994458 4.35743677652915 17576000
199471 188557.483729692
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199480 188567.776347117
199480 -74.697498533193 1723.06610157117 1797.76360010437 578.631601320466 4.32843136443336 17576000
199481 188568.914616517
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199485 188573.485561701
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199491 188580.328296111
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199501 188591.839855291
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199510 -74.1111944504517 1780.58281575851 1854.69401020896 597.94658198346 4.47779428320063 17576000
199511 188603.248890286
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199517 188610.078993115
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199520 -73.9806000466993 1684.87816026399 1758.85876031069 565.807514299336 4.2272900047686 17576000
199521 188614.652055093
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199527 188621.551385604
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199530 -73.9112005003113 1684.83896560294 1758.75016610325 565.794352140631 4.22441024196029 17576000
199531 188626.115739831
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199540 -73.941121545406 1777.58311120337 1851.52423274878 596.93923592248 4.46129663457265 17576000
199541 188637.530584664
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199550 -74.045263356167 1734.72094247426 1808.76620583043 582.5454727899 4.34408100732468 17576000
199551 188648.960710931
199552 188650.099575722
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199558 188656.982919381
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199560 -74.1931877421405 1657.57270145709 1731.76588919923 556.637929139592 4.13655897132207 17576000
199561 188660.40089625
199562 188661.52862212
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199565 188664.95311047
199566 188666.065594568
199567 188667.183549842
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199570 188670.613566564
199570 -74.4183933172951 1655.9073839793 1730.3257772966 556.078690397676 4.12414444065793 17576000
199571 188671.739753024
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199578 188679.799047342
199579 188680.926461704
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199580 -74.6974896657392 1699.16870885251 1773.86619851825 570.606496187484 4.22757217266912 17576000
199581 188683.200297935
199582 188684.35134223
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199590 188693.380289103
199590 -75.0077678914963 1763.83150316786 1838.83927105936 592.321238405692 4.38617529384186 17576000
199591 188694.5371951
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199596 188700.270598165
199597 188701.397033439
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199600 188704.825923837
199600 -75.3347453372766 1692.16271287878 1767.49745821605 568.253777005424 4.18992342046787 17576000
199601 188705.946297124
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199610 -75.6667212685147 1680.59262504221 1756.25934631073 564.368366894816 4.15016149547548 17576000
199611 188717.345848539
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199620 -75.9704299589069 1790.13898322812 1866.10941318703 601.155687240877 4.42604950121853 17576000
199621 188728.723293642
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199628 188736.611519024
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199630 -76.2136089007054 1701.44543399911 1777.65904289982 571.371054851916 4.18746393620835 17576000
199631 188740.019322473
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199640 -76.38344934611 1602.55817621034 1678.94162555645 538.163221285733 3.92372583424614 17576000
199641 188751.32578786
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199721 188842.119983316
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199730 -74.8264932048991 1706.81753503014 1781.64402823503 573.175087453569 4.20387423166754 17576000
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199738 188861.382284308
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199740 -74.4659102526618 1728.27025177208 1802.73616202474 580.37923349866 4.2652545918249 17576000
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199800 -73.493997948133 1740.45109257963 1813.94509052776 584.469743674374 4.31126535469931 17576000
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199810 -73.5457067509301 1708.87494828222 1782.42065503315 573.86599787398 4.2279922296812 17576000
199811 188944.060285323
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199820 -73.6319929681186 1613.55797653005 1687.18996949817 541.857120241436 3.97858184052897 17576000
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199830 -73.7315854614914 1702.01224033465 1775.74382579614 571.561396973598 4.20715427953968 17576000
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199896 189040.346499683
199897 189041.491102418
199898 189042.626284393
199899 189043.7466954
199900 189044.875222183
199900 -73.2467590563774 1758.57518322009 1831.82194227647 590.556086839157 4.36815839332609 17576000
199901 189046.035023617
199902 189047.177853867
199903 189048.297924814
199904 189049.423626659
199905 189050.568765039
199906 189051.713000549
199907 189052.821567822
199908 189053.937275303
199909 189055.077349582
199910 189056.217593324
199910 -73.0145806137875 1710.55174375163 1783.56632436542 574.429091098706 4.24866651634488 17576000
199911 189057.341365807
199912 189058.453002868
199913 189059.583739121
199914 189060.736035112
199915 189061.870677525
199916 189062.987220653
199917 189064.11460904
199918 189065.260370889
199919 189066.391552395
199920 189067.48766745
199920 -72.7444838702396 1620.53232624829 1693.27681011853 544.199212133298 4.02043184129957 17576000
199921 189068.608163727
199922 189069.750942286
199923 189070.888800799
199924 189072.00611832
199925 189073.124767314
199926 189074.279061581
199927 189075.427300793
199928 189076.554246573
199929 189077.678031094
199930 189078.815574858
199930 -72.5371400406513 1759.38031140421 1831.91745144486 590.82646103433 4.387013091305 17576000
199931 189079.97640988
199932 189081.128142321
199933 189082.247072689
199934 189083.369998482
199935 189084.512820281
199936 189085.655285789
199937 189086.765238574
199938 189087.873701269
199939 189089.001033855
199940 189090.137965288
199940 -72.3206497118358 1726.2598185399 1798.58046825174 579.704099677955 4.30628451869701 17576000
199941 189091.27167845
199942 189092.386189665
199943 189093.491850995
199944 189094.630138528
199945 189095.775268752
199946 189096.902334336
199947 189098.021136118
199948 189099.163492054
199949 189100.329191262
199950 189101.473062054
199950 -72.1410508081177 1715.25817354953 1787.39922435765 576.009581254005 4.28249595548894 17576000
199951 189102.60080881
199952 189103.724447923
199953 189104.860970502
199954 189106.015357725
199955 189107.148897609
199956 189108.260119961
199957 189109.386410775
199958 189110.527508913
199959 189111.662450835
199960 189112.779058836
199960 -72.0102433236344 1624.85260643783 1696.86284976146 545.650027422361 4.05138593582367 17576000
199961 189113.867593053
199962 189114.971748636
199963 189116.106677166
199964 189117.246446825
199965 189118.372088256
199966 189119.486052609
199967 189120.621370068
199968 189121.776448628
199969 189122.9127032
199970 189124.037577325
199970 -71.9685545920882 1689.92442773874 1761.89298233083 567.502127075331 4.22340303639603 17576000
199971 189125.165801512
199972 189126.303171401
199973 189127.448666695
199974 189128.580515559
199975 189129.692841698
199976 189130.817995762
199977 189131.965653919
199978 189133.105081815
199979 189134.232819828
199980 189135.360614322
199980 -71.9863577016985 1705.09691208625 1777.08326978795 572.597276301471 4.26465282778366 17576000
199981 189136.492930181
199982 189137.629423998
199983 189138.760324788
199984 189139.877455887
199985 189141.000121459
199986 189142.147351657
199987 189143.289793062
199988 189144.403183746
199989 189145.519208903
199990 189146.650847554
199990 -72.0153435742089 1731.49460418948 1803.50994776369 581.462019702163 4.3345156979127 17576000
199991 189147.790110109
199992 189148.914730084
199993 189150.014467621
199994 189151.135555418
199995 189152.277128664
199996 189153.408569882
199997 189154.52658447
199998 189155.652245133
199999 189156.807072691
200000 189157.951526348
200000 -72.1021550328268 1704.30618377793 1776.40833881075 572.331737801911 4.2641881102489 17576000
20000000    572.33174   -72.102155            0     1632.204    4.2641881 
Loop time of 1051.55 on 2 procs for 20000000 steps with 1000 atoms

Performance: 16.433 ns/day, 1.460 hours/ns, 19019.487 timesteps/s
92.4% CPU use with 2 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 205.94     | 206.34     | 206.73     |   2.7 | 19.62
Neigh   | 0.4834     | 0.48855    | 0.49369    |   0.7 |  0.05
Comm    | 306.24     | 307.56     | 308.88     |   7.5 | 29.25
Output  | 0.60149    | 0.60294    | 0.6044     |   0.2 |  0.06
Modify  | 390.04     | 397.7      | 405.36     |  38.4 | 37.82
Other   |            | 138.9      |            |       | 13.21

Nlocal:    500 ave 504 max 496 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:    263 ave 266 max 260 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:    276 ave 285 max 267 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 552
Ave neighs/atom = 0.552
Neighbor list builds = 2203
Dangerous builds = 0
Total wall time: 0:26:17

TOLUENE 590¶

In [ ]:

!mpirun --allow-run-as-root -np 2 lammps -in toluene590_in.LJ_3D_NVT

Output streaming troncato alle ultime 5000 righe.
1990962 2392559.88840829
1990964 2392562.42022804
1990966 2392564.9608377
1990968 2392567.501911
1990970 2392570.00045916
1990972 2392572.56761535
1990974 2392575.08976819
1990976 2392577.6867387
1990978 2392580.21876304
1990980 2392582.79967351
1990980 -77.1493597988919 1836.72695396271 1913.8763137616 616.800630916483 4.57043313530448 17576000
1990982 2392585.33535995
1990984 2392587.89015792
1990986 2392590.43151915
1990988 2392592.98847731
1990990 2392595.54189539
1990992 2392598.09016867
1990994 2392600.63407621
1990996 2392603.15162132
1990998 2392605.71697453
1991000 2392608.22829682
1991000 -76.7583700139199 1791.6409713795 1868.39934139342 601.660077530029 4.46263167719965 17576000
1991002 2392610.81254576
1991004 2392613.34323604
1991006 2392615.94286266
1991008 2392618.46156294
1991010 2392621.03898846
1991012 2392623.5572482
1991014 2392626.15621668
1991016 2392628.69016856
1991018 2392631.27580172
1991020 2392633.79411853
1991020 -76.3871977778759 1716.86160007011 1793.24879784798 576.548036078434 4.27803475747108 17576000
1991022 2392636.36189537
1991024 2392638.88876175
1991026 2392641.44169206
1991028 2392643.99574557
1991030 2392646.55975942
1991032 2392649.11378586
1991034 2392651.6661719
1991036 2392654.22574635
1991038 2392656.78268874
1991040 2392659.36951005
1991040 -76.1092118981653 1734.29769511628 1810.40690701444 582.403339939465 4.33245784451589 17576000
1991042 2392661.91582032
1991044 2392664.51895516
1991046 2392667.05070975
1991048 2392669.63242601
1991050 2392672.14765327
1991052 2392674.73831276
1991054 2392677.27582994
1991056 2392679.8726908
1991058 2392682.39478231
1991060 2392684.97381627
1991060 -75.7907413664855 1781.6774248775 1857.46816624398 598.314168245394 4.46505041978388 17576000
1991062 2392687.5009668
1991064 2392690.08456757
1991066 2392692.63328417
1991068 2392695.22601797
1991070 2392697.77225345
1991072 2392700.34880865
1991074 2392702.89426304
1991076 2392705.47724691
1991078 2392708.04149607
1991080 2392710.61740665
1991080 -75.487593973008 1841.89377193114 1917.38136590415 618.535726367595 4.6316394184076 17576000
1991082 2392713.18348692
1991084 2392715.74480864
1991086 2392718.30796966
1991088 2392720.86487638
1991090 2392723.44188805
1991092 2392726.00500153
1991094 2392728.57655723
1991096 2392731.12505861
1991098 2392733.69926329
1991100 2392736.24595652
1991100 -74.947131957015 1833.21547511088 1908.16260706789 615.621423323003 4.62247739040379 17576000
1991102 2392738.83887183
1991104 2392741.39194928
1991106 2392743.99050267
1991108 2392746.52353191
1991110 2392749.11313362
1991112 2392751.65340189
1991114 2392754.26556574
1991116 2392756.81284065
1991118 2392759.41375958
1991120 2392761.93877518
1991120 -74.2442685815288 1751.2747127365 1825.51898131803 588.104478672493 4.42580743292231 17576000
1991122 2392764.52607388
1991124 2392767.05971471
1991126 2392769.64673772
1991128 2392772.2012156
1991130 2392774.78125133
1991132 2392777.31446738
1991134 2392779.88572893
1991136 2392782.44012274
1991138 2392785.02431878
1991140 2392787.59876307
1991140 -73.4552383490779 1724.66791875108 1798.12315710016 579.169515704011 4.37448394741421 17576000
1991142 2392790.16778042
1991144 2392792.77903186
1991146 2392795.32157766
1991148 2392797.90864491
1991150 2392800.42226949
1991152 2392802.98977092
1991154 2392805.54262863
1991156 2392808.09391191
1991158 2392810.67215254
1991160 2392813.22772597
1991160 -72.6752851635508 1804.57893745833 1877.25422262188 606.004841798325 4.59913094067439 17576000
1991162 2392815.87269146
1991164 2392818.42661259
1991166 2392821.00328822
1991168 2392823.54454072
1991170 2392826.10469463
1991172 2392828.66676414
1991174 2392831.23513524
1991176 2392833.8211934
1991178 2392836.37273925
1991180 2392838.93930346
1991180 -72.1217149749964 1687.1204512167 1759.2421661917 566.56050944178 4.30606314509485 17576000
1991182 2392841.46006774
1991184 2392844.03311329
1991186 2392846.57466662
1991188 2392849.17447121
1991190 2392851.70926254
1991192 2392854.28193362
1991194 2392856.77828877
1991196 2392859.34395868
1991198 2392861.87552431
1991200 2392864.44148453
1991200 -71.8638371012085 1824.40658714515 1896.27042424636 612.663265800891 4.66969787253893 17576000
1991202 2392866.99473169
1991204 2392869.54481645
1991206 2392872.10666369
1991208 2392874.6551629
1991210 2392877.22644954
1991212 2392879.75597919
1991214 2392882.3267061
1991216 2392884.88562405
1991218 2392887.43877852
1991220 2392890.03598288
1991220 -71.7219935193078 1730.49573645802 1802.21772997732 581.126584843083 4.42795266797274 17576000
1991222 2392892.56810486
1991224 2392895.13701433
1991226 2392897.63727526
1991228 2392900.19507029
1991230 2392902.71782814
1991232 2392905.26866924
1991234 2392907.81556054
1991236 2392910.34740547
1991238 2392912.89533633
1991240 2392915.42755893
1991240 -71.7162949534505 1747.03997631474 1818.75627126819 586.682390271671 4.47027061916521 17576000
1991242 2392917.99260948
1991244 2392920.50878323
1991246 2392923.07334215
1991248 2392925.61509119
1991250 2392928.17442214
1991252 2392930.73648127
1991254 2392933.27701219
1991256 2392935.8173415
1991258 2392938.32962236
1991260 2392940.87802202
1991260 -71.6947150503131 1737.28862441252 1808.98333946283 583.407739136072 4.44321974943098 17576000
1991262 2392943.40719813
1991264 2392945.98499732
1991266 2392948.50141999
1991268 2392951.05399809
1991270 2392953.52989599
1991272 2392956.0692453
1991274 2392958.59798023
1991276 2392961.130027
1991278 2392963.68573263
1991280 2392966.21030915
1991280 -71.6008791982273 1764.23656697523 1835.83744617345 592.457264945404 4.51164523772311 17576000
1991282 2392968.75406715
1991284 2392971.23975814
1991286 2392973.78002741
1991288 2392976.30493007
1991290 2392978.85982297
1991292 2392981.40505755
1991294 2392983.94232942
1991296 2392986.52222296
1991298 2392989.03027953
1991300 2392991.59262878
1991300 -71.4759170139983 1758.51014073148 1829.98605774548 590.534244589863 4.49452807451042 17576000
1991302 2392994.08359566
1991304 2392996.65719176
1991306 2392999.16586469
1991308 2393001.7302368
1991310 2393004.22410825
1991312 2393006.75830297
1991314 2393009.29017959
1991316 2393011.80881054
1991318 2393014.3610924
1991320 2393016.88945177
1991320 -71.3391419406937 1826.06208816714 1897.40123010784 613.2192080288 4.66647331190834 17576000
1991322 2393019.47350818
1991324 2393021.99453277
1991326 2393024.54768253
1991328 2393027.04972498
1991330 2393029.61479524
1991332 2393032.13109769
1991334 2393034.71199275
1991336 2393037.22343137
1991338 2393039.77908921
1991340 2393042.2726188
1991340 -71.4520616984053 1701.95258213327 1773.40464383167 571.541362849216 4.3355690451596 17576000
1991342 2393044.81744535
1991344 2393047.34034044
1991346 2393049.90450991
1991348 2393052.43354574
1991350 2393054.97296224
1991352 2393057.48819485
1991354 2393059.99797697
1991356 2393062.53808056
1991358 2393065.05628287
1991360 2393067.62760846
1991360 -71.622902265453 1741.91975411648 1813.54265638194 584.962942383403 4.42852252163492 17576000
1991362 2393070.13650965
1991364 2393072.68130109
1991366 2393075.1859455
1991368 2393077.69685663
1991370 2393080.23947238
1991372 2393082.7663827
1991374 2393085.33667029
1991376 2393087.86358777
1991378 2393090.4184966
1991380 2393092.92309517
1991380 -71.8232254322697 1752.82345237936 1824.64667781163 588.624568818053 4.44419905260501 17576000
1991382 2393095.48996152
1991384 2393098.00845534
1991386 2393100.54800591
1991388 2393103.08829238
1991390 2393105.62972436
1991392 2393108.18210383
1991394 2393110.69531001
1991396 2393113.27468392
1991398 2393115.80848331
1991400 2393118.37089122
1991400 -71.9717160811993 1819.95188197369 1891.92359805489 611.167308574164 4.60632343456333 17576000
1991402 2393120.92571906
1991404 2393123.45809214
1991406 2393126.02383863
1991408 2393128.5617308
1991410 2393131.11745084
1991412 2393133.626836
1991414 2393136.20425686
1991416 2393138.74166938
1991418 2393141.29179198
1991420 2393143.84153948
1991420 -71.9796470966993 1754.96897369713 1826.94862079383 589.345067256643 4.4266746131329 17576000
1991422 2393146.39056731
1991424 2393148.95039696
1991426 2393151.48066103
1991428 2393154.06630592
1991430 2393156.59035897
1991432 2393159.14987218
1991434 2393161.66790388
1991436 2393164.20167659
1991438 2393166.7524285
1991440 2393169.30651511
1991440 -71.8188836577612 1831.79735345172 1903.61623710948 615.145196667649 4.61773758153122 17576000
1991442 2393171.8809531
1991444 2393174.41805765
1991446 2393176.98087528
1991448 2393179.47847252
1991450 2393182.04306211
1991452 2393184.57921529
1991454 2393187.16210234
1991456 2393189.70695917
1991458 2393192.26170033
1991460 2393194.80994332
1991460 -71.6835060068856 1661.83894077865 1733.52244678553 558.070596689605 4.16638902791828 17576000
1991462 2393197.31734892
1991464 2393199.88835385
1991466 2393202.42240982
1991468 2393205.0231208
1991470 2393207.56652082
1991472 2393210.13710418
1991474 2393212.65126566
1991476 2393215.2187248
1991478 2393217.76740354
1991480 2393220.34272591
1991480 -71.6444838679703 1836.71978443687 1908.36426830484 616.798223281502 4.60988812250826 17576000
1991482 2393222.9102957
1991484 2393225.46916712
1991486 2393228.01643447
1991488 2393230.53198583
1991490 2393233.11032557
1991492 2393235.64132875
1991494 2393238.24524256
1991496 2393240.7944988
1991498 2393243.37415237
1991500 2393245.90727646
1991500 -71.7512772618958 1709.07989429508 1780.83117155698 573.934821838131 4.26390746788853 17576000
1991502 2393248.49138861
1991504 2393251.03891575
1991506 2393253.64651011
1991508 2393256.21448883
1991510 2393258.78865101
1991512 2393261.35118832
1991514 2393263.90512622
1991516 2393266.47522846
1991518 2393268.98224948
1991520 2393271.57385623
1991520 -71.9834745875024 1754.92624515666 1826.90971974417 589.330718367898 4.36704416850555 17576000
1991522 2393274.11497162
1991524 2393276.72895678
1991526 2393279.29738214
1991528 2393281.87533912
1991530 2393284.46493038
1991532 2393287.01417716
1991534 2393289.59700963
1991536 2393292.1509156
1991538 2393294.71980352
1991540 2393297.2873929
1991540 -72.2732308623625 1741.08856810758 1813.36179896994 584.683817577402 4.31424144045721 17576000
1991542 2393299.8513844
1991544 2393302.44274166
1991546 2393304.97641839
1991548 2393307.56015631
1991550 2393310.11721711
1991552 2393312.72535232
1991554 2393315.2749177
1991556 2393317.85258614
1991558 2393320.37311645
1991560 2393322.91681891
1991560 -72.5166489203124 1780.47651889452 1852.99316781484 597.910885892309 4.40079934349332 17576000
1991562 2393325.49130314
1991564 2393328.02573011
1991566 2393330.62590501
1991568 2393333.17525433
1991570 2393335.76164411
1991572 2393338.29577085
1991574 2393340.88641271
1991576 2393343.42673937
1991578 2393346.0200047
1991580 2393348.59053819
1991580 -72.7303305163461 1712.70373727863 1785.43406779498 575.151763002835 4.2098217632326 17576000
1991582 2393351.15152196
1991584 2393353.72639297
1991586 2393356.25962448
1991588 2393358.83771906
1991590 2393361.34735072
1991592 2393363.93132655
1991594 2393366.47465734
1991596 2393369.08225972
1991598 2393371.64822731
1991600 2393374.21999855
1991600 -72.8548999789952 1796.67000874176 1869.52490872075 603.348904174211 4.41532117263575 17576000
1991602 2393376.79222165
1991604 2393379.3367897
1991606 2393381.92762907
1991608 2393384.48472098
1991610 2393387.08560111
1991612 2393389.64531705
1991614 2393392.2142802
1991616 2393394.75020899
1991618 2393397.29105234
1991620 2393399.85838718
1991620 -72.9252828737519 1708.30021389802 1781.22549677177 573.672993393907 4.17407205266593 17576000
1991622 2393402.38128539
1991624 2393404.97148114
1991626 2393407.51236314
1991628 2393410.13297425
1991630 2393412.66542798
1991632 2393415.25231184
1991634 2393417.78054752
1991636 2393420.36183385
1991638 2393422.91171907
1991640 2393425.48959339
1991640 -72.9849350714065 1836.94755628133 1909.93249135274 616.874712504393 4.49822444316143 17576000
1991642 2393428.04139136
1991644 2393430.59646863
1991646 2393433.14709821
1991648 2393435.67142389
1991650 2393438.23665968
1991652 2393440.78670616
1991654 2393443.3707404
1991656 2393445.91136696
1991658 2393448.4842027
1991660 2393450.99736461
1991660 -73.0864361534399 1772.73817224674 1845.82460840018 595.312232301307 4.32125513675084 17576000
1991662 2393453.57595237
1991664 2393456.11359678
1991666 2393458.71855677
1991668 2393461.26361368
1991670 2393463.83583457
1991672 2393466.35757737
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1999534 2404419.09444508
1999536 2404422.00159455
1999538 2404424.89824035
1999540 2404427.81706232
1999540 -74.5954063451898 1797.22728602867 1871.82269237386 603.536046297551 4.54035184860896 17576000
1999542 2404430.70293074
1999544 2404433.6154632
1999546 2404436.53459124
1999548 2404439.43160743
1999550 2404442.35709086
1999552 2404445.22248657
1999554 2404448.15812507
1999556 2404451.05988125
1999558 2404453.96973768
1999560 2404456.90568489
1999560 -75.3674286017822 1717.31207848212 1792.6795070839 576.699313527781 4.30320419294697 17576000
1999562 2404459.78015344
1999564 2404462.706491
1999566 2404465.58852156
1999568 2404468.50262357
1999570 2404471.38352293
1999572 2404474.30105552
1999574 2404477.21306156
1999576 2404480.11296126
1999578 2404483.01651401
1999580 2404485.89763784
1999580 -75.9350533997338 1800.87860303817 1876.81365643791 604.762213654807 4.49589727027117 17576000
1999582 2404488.82444053
1999584 2404491.69774229
1999586 2404494.61078998
1999588 2404497.50615672
1999590 2404500.44744534
1999592 2404503.31646705
1999594 2404506.2353742
1999596 2404509.13914567
1999598 2404512.07568611
1999600 2404514.98948112
1999600 -76.3324415168389 1709.73095973318 1786.06340125002 574.153459438088 4.23826262343742 17576000
1999602 2404517.89680636
1999604 2404520.78460073
1999606 2404523.66243641
1999608 2404526.5812981
1999610 2404529.45204727
1999612 2404532.40050275
1999614 2404535.28879739
1999616 2404538.22418827
1999618 2404541.08516696
1999620 2404544.02628754
1999620 -76.6166284308925 1764.39025843189 1841.00688686278 592.508876856053 4.36346123455841 17576000
1999622 2404546.90792934
1999624 2404549.87953531
1999626 2404552.78103418
1999628 2404555.73093279
1999630 2404558.6382702
1999632 2404561.56232295
1999634 2404564.46195604
1999636 2404567.37574879
1999638 2404570.29320085
1999640 2404573.21593419
1999640 -76.8019047086293 1824.05300398285 1900.85490869148 612.544527238734 4.50497217623626 17576000
1999642 2404576.12884338
1999644 2404579.02122479
1999646 2404581.9573956
1999648 2404584.84672394
1999650 2404587.80605297
1999652 2404590.70859704
1999654 2404593.68661901
1999656 2404596.57357477
1999658 2404599.52531869
1999660 2404602.40577934
1999660 -76.9065618008434 1759.9411583899 1836.84772019074 591.014801916396 4.32769391589444 17576000
1999662 2404605.3788776
1999664 2404608.27758353
1999666 2404611.2409365
1999668 2404614.11711427
1999670 2404617.06058061
1999672 2404619.94897194
1999674 2404622.88849315
1999676 2404625.80469031
1999678 2404628.75611306
1999680 2404631.66728137
1999680 -76.8869154892578 1695.1525800602 1772.03949554946 569.257819527846 4.15202608076209 17576000
1999682 2404634.60644401
1999684 2404637.52283382
1999686 2404640.47412203
1999688 2404643.41681286
1999690 2404646.35020728
1999692 2404649.30759037
1999694 2404652.22254449
1999696 2404655.16678306
1999698 2404658.07079437
1999700 2404661.02982908
1999700 -76.8516588696242 1715.00702037081 1791.85867924044 575.925240226202 4.19901676553006 17576000
1999702 2404663.94907372
1999704 2404666.9042461
1999706 2404669.79938597
1999708 2404672.75581957
1999710 2404675.64915584
1999712 2404678.62819058
1999714 2404681.54202004
1999716 2404684.53036524
1999718 2404687.42842599
1999720 2404690.39561829
1999720 -76.7115659701951 1769.69105502705 1846.40262099724 594.288964352019 4.3398898546122 17576000
1999722 2404693.29948393
1999724 2404696.29318863
1999726 2404699.21198446
1999728 2404702.18945869
1999730 2404705.08890225
1999732 2404708.04779448
1999734 2404710.96134847
1999736 2404713.89499439
1999738 2404716.84505432
1999740 2404719.78601614
1999740 -76.5568948844414 1829.96030180192 1906.51719668636 614.528286998969 4.49804071434516 17576000
1999742 2404722.73211401
1999744 2404725.66456574
1999746 2404728.61492505
1999748 2404731.55901329
1999750 2404734.54176132
1999752 2404737.47396995
1999754 2404740.47581818
1999756 2404743.39038817
1999758 2404746.36492111
1999760 2404749.25845157
1999760 -76.2622580498656 1747.78284562724 1824.04510367711 586.93185699815 4.28970608415148 17576000
1999762 2404752.23595844
1999764 2404755.15854193
1999766 2404758.14756817
1999768 2404761.05443707
1999770 2404764.01779295
1999772 2404766.93274563
1999774 2404769.88656753
1999776 2404772.82782549
1999778 2404775.80184427
1999780 2404778.76654553
1999780 -75.8469545115778 1731.83362056948 1807.68057508106 581.575866518982 4.25782816891983 17576000
1999782 2404781.72220689
1999784 2404784.67048417
1999786 2404787.60332363
1999788 2404790.57707246
1999790 2404793.52427719
1999792 2404796.54622542
1999794 2404799.49295633
1999796 2404802.46802905
1999798 2404805.38958163
1999800 2404808.36732299
1999800 -75.2848287397079 1801.53791323795 1876.82274197765 604.983619970161 4.45360722354831 17576000
1999802 2404811.32419388
1999804 2404814.29968759
1999806 2404817.31345928
1999808 2404820.26074511
1999810 2404823.24313067
1999812 2404826.15434719
1999814 2404829.1340904
1999816 2404832.07831572
1999818 2404835.08977478
1999820 2404838.03359091
1999820 -74.4361481188781 1734.88812008296 1809.32426820184 582.601613553935 4.30124325750972 17576000
1999822 2404841.00971852
1999824 2404843.93031924
1999826 2404846.89426526
1999828 2404849.84692833
1999830 2404852.81717111
1999832 2404855.78897303
1999834 2404858.74184701
1999836 2404861.6904437
1999838 2404864.59615964
1999840 2404867.57677482
1999840 -73.2325257514482 1738.60121413454 1811.83373988599 583.848526574255 4.33922509956625 17576000
1999842 2404870.5006824
1999844 2404873.50972914
1999846 2404876.45442046
1999848 2404879.45416681
1999850 2404882.43763668
1999852 2404885.3921868
1999854 2404888.36276434
1999856 2404891.27420648
1999858 2404894.25808256
1999860 2404897.18231936
1999860 -71.6205587464808 1693.18485413853 1764.80541288501 568.597027466544 4.25740214255263 17576000
1999862 2404900.1758958
1999864 2404903.12797556
1999866 2404906.13284855
1999868 2404909.09917493
1999870 2404912.07931595
1999872 2404915.02694755
1999874 2404917.99841511
1999876 2404920.96976003
1999878 2404923.93714744
1999880 2404926.92510897
1999880 -69.6490830537989 1694.44047342723 1764.08955648103 569.018683373423 4.30385780955156 17576000
1999882 2404929.87425258
1999884 2404932.85220325
1999886 2404935.77375825
1999888 2404938.75978763
1999890 2404941.70866774
1999892 2404944.72031357
1999894 2404947.65877896
1999896 2404950.64994091
1999898 2404953.56237749
1999900 2404956.55057816
1999900 -67.4520980194254 1762.68501458382 1830.13711260325 591.936230236432 4.5274598040627 17576000
1999902 2404959.49846842
1999904 2404962.51446445
1999906 2404965.46671091
1999908 2404968.4503528
1999910 2404971.38104324
1999912 2404974.34452215
1999914 2404977.30897933
1999916 2404980.2848256
1999918 2404983.27228891
1999920 2404986.22609553
1999920 -65.5643301918765 1774.74093035106 1840.30526054293 595.984788698245 4.59869509583728 17576000
1999922 2404989.20284108
1999924 2404992.08538269
1999926 2404995.06219701
1999928 2404998.01361889
1999930 2405000.99215776
1999932 2405003.97258477
1999934 2405006.93441181
1999936 2405009.8954867
1999938 2405012.81215503
1999940 2405015.79803906
1999940 -64.5069652009449 1734.59970699772 1799.10667219867 582.5047600872 4.51734685207103 17576000
1999942 2405018.73344946
1999944 2405021.74852553
1999946 2405024.69512384
1999948 2405027.68515499
1999950 2405030.61022678
1999952 2405033.60119432
1999954 2405036.54414783
1999956 2405039.56819989
1999958 2405042.52388286
1999960 2405045.51040888
1999960 -64.7638220067343 1828.03936895919 1892.80319096592 613.883208759774 4.75867251459345 17576000
1999962 2405048.45548833
1999964 2405051.41780592
1999966 2405054.37669794
1999968 2405057.27748044
1999970 2405060.26974687
1999972 2405063.20056231
1999974 2405066.21955365
1999976 2405069.17874745
1999978 2405072.15595811
1999980 2405075.13294487
1999980 -66.1803718069832 1699.57626669093 1765.75663849791 570.743360260464 4.40012606388673 17576000
1999982 2405078.08335218
1999984 2405081.03970666
1999986 2405083.94159483
1999988 2405086.90901763
1999990 2405089.84303161
1999992 2405092.81529979
1999994 2405095.77583559
1999996 2405098.72533265
1999998 2405101.67473852
2000000 2405104.58093133
2000000 -68.3156318929896 1783.20516539728 1851.52079729027 598.827206568508 4.57944732650041 17576000
100000000    598.82721   -68.315632            0    1714.8895    4.5794473 
Loop time of 5642.32 on 2 procs for 100000000 steps with 1000 atoms

Performance: 30.626 ns/day, 0.784 hours/ns, 17723.198 timesteps/s
92.4% CPU use with 2 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1066.9     | 1073.2     | 1079.5     |  19.3 | 19.02
Neigh   | 4.228      | 4.2374     | 4.2467     |   0.5 |  0.08
Comm    | 1570.6     | 1578.9     | 1587.2     |  20.9 | 27.98
Output  | 2.8076     | 2.8107     | 2.8138     |   0.2 |  0.05
Modify  | 2231.3     | 2273       | 2314.7     |  87.5 | 40.28
Other   |            | 710.2      |            |       | 12.59

Nlocal:    500 ave 510 max 490 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:    289.5 ave 308 max 271 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:    285.5 ave 289 max 282 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 571
Ave neighs/atom = 0.571
Neighbor list builds = 19022
Dangerous builds = 0
Total wall time: 1:43:36

TOLUENE 620¶

In [ ]:

!mpirun --allow-run-as-root -np 2 lammps -in toluene620_in.LJ_3D_NVT

Output streaming troncato alle ultime 5000 righe.
1990962 2494137.99615345
1990964 2494140.87564259
1990966 2494143.77779455
1990968 2494146.65147374
1990970 2494149.54442932
1990972 2494152.38396028
1990974 2494155.29848398
1990976 2494158.16677749
1990978 2494161.11348439
1990980 2494164.0598815
1990980 -76.0905960230957 1831.93295189576 1908.02354791886 615.190732671602 4.60834005585734 17576000
1990982 2494166.92196651
1990984 2494169.84196776
1990986 2494172.67918146
1990988 2494175.57195755
1990990 2494178.42856855
1990992 2494181.29190041
1990994 2494184.18151942
1990996 2494187.0710336
1990998 2494189.99462742
1991000 2494192.87320177
1991000 -77.1653833841714 1861.63898932481 1938.80437270898 625.166468362058 4.66764168021066 17576000
1991002 2494195.800568
1991004 2494198.65578735
1991006 2494201.56307435
1991008 2494204.45294153
1991010 2494207.34135533
1991012 2494210.24840558
1991014 2494213.10299128
1991016 2494216.03186864
1991018 2494218.91349994
1991020 2494221.81076973
1991020 -77.93074779855 1874.886557661 1952.81730545955 629.615201740876 4.69020230748301 17576000
1991022 2494224.68760481
1991024 2494227.57494631
1991026 2494230.477469
1991028 2494233.35525897
1991030 2494236.25058352
1991032 2494239.09314233
1991034 2494242.00857238
1991036 2494244.8796822
1991038 2494247.84237527
1991040 2494250.72964915
1991040 -78.3913727021349 1822.05348308104 1900.44485578317 611.873057943252 4.54713451837037 17576000
1991042 2494253.62838753
1991044 2494256.52488559
1991046 2494259.39247299
1991048 2494262.2945114
1991050 2494265.17597165
1991052 2494268.06614791
1991054 2494270.95317951
1991056 2494273.84580236
1991058 2494276.72942632
1991060 2494279.62073188
1991060 -78.5002830766793 1907.90359255848 1986.40387563516 640.70282035061 4.77130090606982 17576000
1991062 2494282.52530342
1991064 2494285.38525267
1991066 2494288.28454407
1991068 2494291.15376288
1991070 2494294.05823347
1991072 2494296.93591279
1991074 2494299.83563299
1991076 2494302.74541168
1991078 2494305.6259057
1991080 2494308.56192847
1991080 -78.360607665609 1803.70858391951 1882.06919158512 605.712563944665 4.50677836211092 17576000
1991082 2494311.4277793
1991084 2494314.3392606
1991086 2494317.17280197
1991088 2494320.07038686
1991090 2494322.94886825
1991092 2494325.86545616
1991094 2494328.74235568
1991096 2494331.62592143
1991098 2494334.52131004
1991100 2494337.40054831
1991100 -77.9977434127889 1855.65352541753 1933.65126883032 623.156459249722 4.65317065288549 17576000
1991102 2494340.31723515
1991104 2494343.17480567
1991106 2494346.11324605
1991108 2494349.00080523
1991110 2494351.92288847
1991112 2494354.8429408
1991114 2494357.7326326
1991116 2494360.62615164
1991118 2494363.48118354
1991120 2494366.38415303
1991120 -77.5201354524751 1834.21903211445 1911.73916756692 615.958432910426 4.61159896458095 17576000
1991122 2494369.23618201
1991124 2494372.15541007
1991126 2494375.03351428
1991128 2494377.92411259
1991130 2494380.8180636
1991132 2494383.71005848
1991134 2494386.62214107
1991136 2494389.48270218
1991138 2494392.42030499
1991140 2494395.30221137
1991140 -76.9975067931856 1839.83028667578 1916.82779346896 617.842776876846 4.64089378896888 17576000
1991142 2494398.25541828
1991144 2494401.15373947
1991146 2494404.06212872
1991148 2494406.93673987
1991150 2494409.81611471
1991152 2494412.71329418
1991154 2494415.59581182
1991156 2494418.52366852
1991158 2494421.38580166
1991160 2494424.2907869
1991160 -76.6652373181223 1849.52134882935 1926.18658614747 621.097181804959 4.67798882521148 17576000
1991162 2494427.17861106
1991164 2494430.09523127
1991166 2494432.97150617
1991168 2494435.88895383
1991170 2494438.80048254
1991172 2494441.69368043
1991174 2494444.64240138
1991176 2494447.51376799
1991178 2494450.43226048
1991180 2494453.26654639
1991180 -76.5309034034325 1821.9083471091 1898.43925051253 611.824319093491 4.61461048819267 17576000
1991182 2494456.17020171
1991184 2494459.03953719
1991186 2494461.92866146
1991188 2494464.83177765
1991190 2494467.71535308
1991192 2494470.61974068
1991194 2494473.50554767
1991196 2494476.43889886
1991198 2494479.29818404
1991200 2494482.20465148
1991200 -76.4153479943422 1863.34873876585 1939.76408676019 625.740628027797 4.72946163206742 17576000
1991202 2494485.09707388
1991204 2494488.01894297
1991206 2494490.92691522
1991208 2494493.81705906
1991210 2494496.70185039
1991212 2494499.56574162
1991214 2494502.46832272
1991216 2494505.31665845
1991218 2494508.24652506
1991220 2494511.11341502
1991220 -76.271543241405 1843.96325299241 1920.23479623381 619.230689340457 4.68626593928155 17576000
1991222 2494514.04435534
1991224 2494516.89902791
1991226 2494519.81705728
1991228 2494522.68278919
1991230 2494525.62338606
1991232 2494528.51456399
1991234 2494531.41800138
1991236 2494534.30469839
1991238 2494537.18623455
1991240 2494540.07823946
1991240 -76.0238038039812 1771.75761033349 1847.78141413748 594.982944812257 4.50688378941497 17576000
1991242 2494542.91685753
1991244 2494545.83520376
1991246 2494548.70145847
1991248 2494551.64274551
1991250 2494554.5322603
1991252 2494557.43099043
1991254 2494560.32194731
1991256 2494563.19773396
1991258 2494566.11875943
1991260 2494569.00106389
1991260 -75.7055028206876 1852.52315005996 1928.22865288065 622.105231961208 4.72553858293291 17576000
1991262 2494571.931116
1991264 2494574.81457343
1991266 2494577.71199039
1991268 2494580.58383863
1991270 2494583.42834873
1991272 2494586.3283775
1991274 2494589.20333277
1991276 2494592.1187564
1991278 2494594.99166821
1991280 2494597.87624825
1991280 -75.5164961218216 1875.55017218161 1951.06666830343 629.838053512128 4.79116638874027 17576000
1991282 2494600.7586836
1991284 2494603.5718841
1991286 2494606.47501568
1991288 2494609.33746034
1991290 2494612.2701271
1991292 2494615.14261901
1991294 2494618.0421801
1991296 2494620.894154
1991298 2494623.78277739
1991300 2494626.66693461
1991300 -75.6214625837214 1808.82919124584 1884.45065382956 607.432141164753 4.61792781878391 17576000
1991302 2494629.57712736
1991304 2494632.48169841
1991306 2494635.36700197
1991308 2494638.26932893
1991310 2494641.1256762
1991312 2494644.03579984
1991314 2494646.90871416
1991316 2494649.79767473
1991318 2494652.67322483
1991320 2494655.55770149
1991320 -75.8650503162336 1905.49214200881 1981.35719232504 639.893018862559 4.86542678081683 17576000
1991322 2494658.45405083
1991324 2494661.30739187
1991326 2494664.20171857
1991328 2494667.04940643
1991330 2494669.95064317
1991332 2494672.8300126
1991334 2494675.71274969
1991336 2494678.60100415
1991338 2494681.48754577
1991340 2494684.400451
1991340 -76.261739341331 1803.79390520809 1880.05564454942 605.741216121034 4.59362204217045 17576000
1991342 2494687.25302696
1991344 2494690.1635127
1991346 2494693.04005964
1991348 2494695.97554964
1991350 2494698.84834044
1991352 2494701.7493763
1991354 2494704.5935911
1991356 2494707.47338139
1991358 2494710.35706993
1991360 2494713.2185953
1991360 -76.7062203308881 1900.66139998733 1977.36762031822 638.270782786472 4.83643128426837 17576000
1991362 2494716.13706019
1991364 2494719.00290107
1991366 2494721.90007331
1991368 2494724.78441837
1991370 2494727.69417122
1991372 2494730.56324136
1991374 2494733.47832079
1991376 2494736.38179178
1991378 2494739.27473306
1991380 2494742.22340461
1991380 -77.1744022821929 1832.49743556895 1909.67183785114 615.380294808214 4.64812635995846 17576000
1991382 2494745.0904184
1991384 2494748.00969919
1991386 2494750.84222572
1991388 2494753.74593909
1991390 2494756.60942569
1991392 2494759.49339358
1991394 2494762.39242126
1991396 2494765.29657886
1991398 2494768.24832229
1991400 2494771.12720057
1991400 -77.8346329549211 1828.56660447572 1906.40123743064 614.060262403235 4.62308724878458 17576000
1991402 2494774.05951555
1991404 2494776.92641191
1991406 2494779.83122539
1991408 2494782.70843165
1991410 2494785.53606219
1991412 2494788.45108237
1991414 2494791.32196601
1991416 2494794.26960954
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1999322 2506898.2210458
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1999622 2507354.09430399
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1999642 2507384.12157402
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1999700 -69.4790204991325 1851.38638015023 1920.86540064936 621.723487469455 4.73476843542501 17576000
1999702 2507474.15848476
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1999720 -67.6219060659974 1845.0794700261 1912.70137609209 619.605531866252 4.74808285653969 17576000
1999722 2507504.31767485
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1999742 2507534.30306562
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1999762 2507564.3225084
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1999780 -61.001580476024 1850.93129117235 1911.93287164838 621.570661722508 4.86714646177365 17576000
1999782 2507594.25025778
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1999800 2507621.08634673
1999800 -60.7758690742259 1821.01582727597 1881.7916963502 611.524597463671 4.78547755682162 17576000
1999802 2507624.0750426
1999804 2507627.1113879
1999806 2507630.07473423
1999808 2507633.0834044
1999810 2507636.01489944
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1999814 2507641.97229936
1999816 2507644.9791802
1999818 2507647.97461454
1999820 2507650.9406868
1999820 -61.9971347565126 1894.91107099162 1956.90820574814 636.339735526084 4.94646720610185 17576000
1999822 2507653.92108204
1999824 2507656.85463605
1999826 2507659.83656639
1999828 2507662.79382002
1999830 2507665.81553551
1999832 2507668.75753683
1999834 2507671.75492339
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1999840 2507680.58842077
1999840 -63.7708668682843 1808.08637696782 1871.8572438361 607.182692919684 4.67773690065964 17576000
1999842 2507683.58208992
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1999860 -65.436450935012 1844.70493337092 1910.14138430593 619.479756804959 4.73130885912109 17576000
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1999922 2507801.83087241
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1999942 2507831.3882588
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1999962 2507861.00428995
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1999966 2507866.91474057
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1999982 2507890.51308654
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2000000 2507917.01277182
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100000000     604.8959   -66.387907            0    1734.8888    4.5249133 
Loop time of 5248.13 on 2 procs for 100000000 steps with 1000 atoms

Performance: 32.926 ns/day, 0.729 hours/ns, 19054.388 timesteps/s
92.4% CPU use with 2 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 950.16     | 963.86     | 977.56     |  44.1 | 18.37
Neigh   | 4.3892     | 4.4142     | 4.4391     |   1.2 |  0.08
Comm    | 1525.4     | 1545.1     | 1564.7     |  50.0 | 29.44
Output  | 2.87       | 2.8768     | 2.8835     |   0.4 |  0.05
Modify  | 2013.3     | 2029.7     | 2046.1     |  36.4 | 38.67
Other   |            | 702.2      |            |       | 13.38

Nlocal:    500 ave 520 max 480 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:    328 ave 355 max 301 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:    282.5 ave 284 max 281 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 565
Ave neighs/atom = 0.565
Neighbor list builds = 20199
Dangerous builds = 0
Total wall time: 1:36:24

TOLUENE 630¶

In [ ]:

!mpirun --allow-run-as-root -np 2 lammps -in toluene630_in.LJ_3D_NVT

Streaming output truncated to the last 5000 lines.
1990962 2499581.48418169
1990964 2499583.93725321
1990966 2499586.37019859
1990968 2499588.80817613
1990970 2499591.25382802
1990972 2499593.69035404
1990974 2499596.15603172
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1990978 2499601.04102111
1990980 2499603.45303693
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1990982 2499605.91291636
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1990990 2499615.72773332
1990992 2499618.15040857
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1991000 2499627.98332391
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1991002 2499630.4473303
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1991020 2499652.49261591
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1991022 2499654.9504864
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1991026 2499659.8655419
1991028 2499662.31773235
1991030 2499664.80198456
1991032 2499667.24271838
1991034 2499669.71248609
1991036 2499672.18177001
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1991040 2499677.11840321
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1991042 2499679.54776046
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1991060 2499701.70647766
1991060 -57.4868468552555 1820.32664143413 1877.81348828939 611.293158456829 4.64735025002056 17576000
1991062 2499704.19006474
1991064 2499706.64043571
1991066 2499709.10000127
1991068 2499711.56467663
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1991074 2499718.9403671
1991076 2499721.44358386
1991078 2499723.89916612
1991080 2499726.41011629
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1991082 2499728.88263835
1991084 2499731.36001211
1991086 2499733.81178442
1991088 2499736.26516949
1991090 2499738.73509328
1991092 2499741.19744638
1991094 2499743.69295313
1991096 2499746.13633449
1991098 2499748.61487563
1991100 2499751.08018535
1991100 -54.4799531698722 1875.60454529729 1930.08449846716 629.856312824969 4.85236010389314 17576000
1991102 2499753.59170699
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1991106 2499758.53468215
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1991110 2499763.43553302
1991112 2499765.89732275
1991114 2499768.35179487
1991116 2499770.83432761
1991118 2499773.29969105
1991120 2499775.79732964
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1991122 2499778.25084483
1991124 2499780.73487747
1991126 2499783.19031071
1991128 2499785.69952592
1991130 2499788.15171086
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1991134 2499793.09111197
1991136 2499795.58099078
1991138 2499798.00527601
1991140 2499800.4982163
1991140 -54.2448921421427 1910.82901256362 1965.07390470576 641.685220538603 4.95079203736097 17576000
1991142 2499802.94945532
1991144 2499805.44899332
1991146 2499807.89304405
1991148 2499810.37577049
1991150 2499812.83089661
1991152 2499815.32063724
1991154 2499817.80013713
1991156 2499820.27175722
1991158 2499822.76762414
1991160 2499825.2237842
1991160 -55.2557866048588 1919.19472640873 1974.45051301359 644.494553502657 4.95493996534215 17576000
1991162 2499827.70272575
1991164 2499830.14247354
1991166 2499832.62911155
1991168 2499835.08314533
1991170 2499837.57980906
1991172 2499840.01549918
1991174 2499842.50324177
1991176 2499844.92624757
1991178 2499847.42313405
1991180 2499849.87073066
1991180 -56.4110610933935 1864.14674987317 1920.55781096657 626.008612201173 4.79037370635725 17576000
1991182 2499852.38035944
1991184 2499854.82648364
1991186 2499857.31477472
1991188 2499859.75302839
1991190 2499862.24619757
1991192 2499864.70612737
1991194 2499867.20073437
1991196 2499869.66586481
1991198 2499872.14310351
1991200 2499874.59776001
1991200 -57.4701936952244 1785.70307360134 1843.17326729656 599.666041841715 4.56629451311682 17576000
1991202 2499877.06649995
1991204 2499879.53780337
1991206 2499882.01111558
1991208 2499884.49322293
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100000000    644.46088   -70.039547            0    1849.0549    4.9107965 
Loop time of 5489.55 on 2 procs for 100000000 steps with 1000 atoms

Performance: 31.478 ns/day, 0.762 hours/ns, 18216.426 timesteps/s
91.9% CPU use with 2 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 977.88     | 983.4      | 988.91     |  17.6 | 17.91
Neigh   | 4.4301     | 4.4394     | 4.4487     |   0.4 |  0.08
Comm    | 1659.8     | 1660.4     | 1661.1     |   1.5 | 30.25
Output  | 2.8537     | 2.8561     | 2.8586     |   0.1 |  0.05
Modify  | 2060.6     | 2087.9     | 2115.3     |  59.8 | 38.03
Other   |            | 750.5      |            |       | 13.67

Nlocal:    500 ave 503 max 497 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost:    302.5 ave 312 max 293 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs:    276 ave 279 max 273 min
Histogram: 1 0 0 0 0 0 0 0 0 1

Total # of neighbors = 552
Ave neighs/atom = 0.552
Neighbor list builds = 20074
Dangerous builds = 0
Total wall time: 1:40:48

Data Analysis¶

TOLUENE 550¶

Equilibration fluctuation¶

In [ ]:

import numpy as np
import matplotlib.pyplot as plt

# Caricamento del file
THERMO_file = np.genfromtxt('/content/thermodynamics_equilibration_550.dat', delimiter=' ')

time = THERMO_file[:, 0]
T = THERMO_file[:, 4]
P = THERMO_file[:, 5]
V = THERMO_file[:, 6]

# Calcolo della media
P_media = np.mean(P)

# Plot della pressione e del suo valore medio
plt.figure(1)
plt.plot(time, P)
plt.axhline(P_media)
print('P_media: ', P_media)

# Calcolo della media
T_media = np.mean(T)

# Plot della pressione e del suo valore medio
plt.figure(2)
plt.plot(time, T)
plt.axhline(T_media)
print('T_media: ', T_media)

P_media:  4.136650176177796
T_media:  549.909341039644

Diffusion coefficient¶

In [ ]:

import numpy as np
import matplotlib.pyplot as plt
from scipy.optimize import curve_fit

MSD_file = np.genfromtxt('/content/msd_550.dat', delimiter=' ')
time = MSD_file[:, 0]
msd = MSD_file[:, 1]
plt.figure(1)
plt.xlabel("t [fs]")
plt.ylabel("MSD [Angstrom^2]")
plt.title("MSD vs Tempo (Scala lineare)")
plt.plot(time,msd)

plt.figure(2)
plt.loglog(time,msd)
plt.xlabel("t [fs]")
plt.ylabel("MSD [Angstrom^2]")
plt.title("MSD vs Tempo (Scala logaritmica)")

def linea_retta(t,D):
  return 6*D*t

D, err = curve_fit(linea_retta,time,msd)
plt.figure(3)
plt.plot(time,msd)
plt.plot(time,linea_retta(time,D), '--')
plt.xlabel("t [fs]")
plt.ylabel("MSD [Angstrom^2]")
plt.title("MSD vs Tempo (Scala logaritmica)")
plt.show()
print(D)

[0.18621044]

Ideal gas law¶

In [ ]:

import numpy as np

# Caricamento del file
THERMO_file = np.genfromtxt('/content/thermodynamics_550.dat', delimiter=' ')

# Vettori colonna
T = THERMO_file[:, 4]
P = THERMO_file[:, 5]
V = THERMO_file[:, 6]

# Valori medi
T_sim = T.mean()
P_sim = P.mean()
V_sim = V.mean()*10**(-27) #conversione in litri

# Legge dei gas ideali
P_ideal = (1000/(6.022*10**23))*0.0821*T_sim/V_sim

# Scostamento percentuale
dP = (P_sim-P_ideal)/P_ideal*100

print('P_ideal: ', P_ideal,'atm') 
print('P_sim: ', P_sim,'atm') 
print('Scostamento percentuale: ', dP, '%')

P_ideal:  4.2662351302932775 atm
P_sim:  4.132817859225389 atm
Scostamento percentuale:  -3.127283588298545 %

TOLUENE 573¶

Equilibration fluctuation¶

In [ ]:

import numpy as np
import matplotlib.pyplot as plt

# Caricamento del file
THERMO_file = np.genfromtxt('/content/thermodynamics_equilibration_573.dat', delimiter=' ')

time = THERMO_file[:, 0]
T = THERMO_file[:, 4]
P = THERMO_file[:, 5]
V = THERMO_file[:, 6]

# Calcolo della media
P_media = np.mean(P)

# Plot della pressione e del suo valore medio
plt.figure(1)
plt.plot(time, P)
plt.axhline(P_media)
print('P_media: ', P_media)

# Calcolo della media
T_media = np.mean(T)

# Plot della pressione e del suo valore medio
plt.figure(2)
plt.plot(time, T)
plt.axhline(T_media)
print('T_media: ', T_media)

P_media:  4.309360045485842
T_media:  572.8958950069373

Diffusion coefficient¶

In [ ]:

import numpy as np
import matplotlib.pyplot as plt
from scipy.optimize import curve_fit

MSD_file = np.genfromtxt('/content/msd_573.dat', delimiter=' ')
time = MSD_file[:, 0]
msd = MSD_file[:, 1]
plt.figure(1)
plt.xlabel("t [fs]")
plt.ylabel("MSD [Angstrom^2]")
plt.title("MSD vs Tempo (Scala lineare)")
plt.plot(time,msd)

plt.figure(2)
plt.loglog(time,msd)
plt.xlabel("t [fs]")
plt.ylabel("MSD [Angstrom^2]")
plt.title("MSD vs Tempo (Scala logaritmica)")

def linea_retta(t,D):
  return 6*D*t

D, err = curve_fit(linea_retta,time,msd)
plt.figure(3)
plt.plot(time,msd)
plt.plot(time,linea_retta(time,D), '--')
plt.xlabel("t [fs]")
plt.ylabel("MSD [Angstrom^2]")
plt.title("MSD vs Tempo (Scala logaritmica)")
plt.show()
print(D)

[0.19406967]

Ideal gas law¶

In [ ]:

import numpy as np

# Caricamento del file
THERMO_file = np.genfromtxt('/content/thermodynamics_573.dat', delimiter=' ')

# Vettori colonna
T = THERMO_file[:, 4]
P = THERMO_file[:, 5]
V = THERMO_file[:, 6]

# Valori medi
T_sim = T.mean()
P_sim = P.mean()
V_sim = V.mean()*10**(-27) #conversione in litri

# Legge dei gas ideali
P_ideal = (1000/(6.022*10**23))*0.0821*T_sim/V_sim

# Scostamento percentuale
dP = (P_sim-P_ideal)/P_ideal*100

print('P_ideal: ', P_ideal,'atm') 
print('P_sim: ', P_sim,'atm') 
print('Scostamento percentuale: ', dP, '%')

P_ideal:  4.444895988829797 atm
P_sim:  4.316737958792114 atm
Scostamento percentuale:  -2.8832627435996194 %

TOLUENE 590¶

Equilibration fluctuation¶

In [ ]:

import numpy as np
import matplotlib.pyplot as plt

# Caricamento del file
THERMO_file = np.genfromtxt('/content/thermodynamics_equilibration_590.dat', delimiter=' ')

time = THERMO_file[:, 0]
T = THERMO_file[:, 4]
P = THERMO_file[:, 5]
V = THERMO_file[:, 6]

# Calcolo della media
P_media = np.mean(P)

# Plot della pressione e del suo valore medio
plt.figure(1)
plt.plot(time, P)
plt.axhline(P_media)
print('P_media: ', P_media)

# Calcolo della media
T_media = np.mean(T)

# Plot della pressione e del suo valore medio
plt.figure(2)
plt.plot(time, T)
plt.axhline(T_media)
print('T_media: ', T_media)

P_media:  4.435236641592485
T_media:  590.1217043882558

Diffusion coefficient¶

In [ ]:

import numpy as np
import matplotlib.pyplot as plt
from scipy.optimize import curve_fit

MSD_file = np.genfromtxt('/content/msd_590.dat', delimiter=' ')
time = MSD_file[:, 0]
msd = MSD_file[:, 1]
plt.figure(1)
plt.xlabel("t [fs]")
plt.ylabel("MSD [Angstrom^2]")
plt.title("MSD vs Tempo (Scala lineare)")
plt.plot(time,msd)

plt.figure(2)
plt.loglog(time,msd)
plt.xlabel("t [fs]")
plt.ylabel("MSD [Angstrom^2]")
plt.title("MSD vs Tempo (Scala logaritmica)")

def linea_retta(t,D):
  return 6*D*t

D, err = curve_fit(linea_retta,time,msd)
plt.figure(3)
plt.loglog(time,msd)
plt.loglog(time,linea_retta(time,D), '--')
plt.xlabel("t [fs]")
plt.ylabel("MSD [Angstrom^2]")
plt.title("MSD vs Tempo (Scala logaritmica)")
plt.show()
print(D)

[0.19887452]

Ideal gas law¶

In [ ]:

import numpy as np

# Caricamento del file
THERMO_file = np.genfromtxt('/content/thermodynamics_590.dat', delimiter=' ')

# Vettori colonna
T = THERMO_file[:, 4]
P = THERMO_file[:, 5]
V = THERMO_file[:, 6]

# Valori medi
T_sim = T.mean()
P_sim = P.mean()
V_sim = V.mean()*10**(-27) #conversione in litri

# Legge dei gas ideali
P_ideal = (1000/(6.022*10**23))*0.0821*T_sim/V_sim

# Scostamento percentuale
dP = (P_sim-P_ideal)/P_ideal*100

print('P_ideal: ', P_ideal,'atm') 
print('P_sim: ', P_sim,'atm') 
print('Scostamento percentuale: ', dP, '%')

P_ideal:  4.576696207020087 atm
P_sim:  4.451220834370224 atm
Scostamento percentuale:  -2.7416146271059 %

TOLUENE 620¶

Equilibration fluctuation¶

In [ ]:

import numpy as np
import matplotlib.pyplot as plt

# Caricamento del file
THERMO_file = np.genfromtxt('/content/thermodynamics_equilibration_620.dat', delimiter=' ')

time = THERMO_file[:, 0]
T = THERMO_file[:, 4]
P = THERMO_file[:, 5]
V = THERMO_file[:, 6]

# Calcolo della media
P_media = np.mean(P)

# Plot della pressione e del suo valore medio
plt.figure(1)
plt.plot(time, P)
plt.axhline(P_media)
print('P_media: ', P_media)

# Calcolo della media
T_media = np.mean(T)

# Plot della pressione e del suo valore medio
plt.figure(2)
plt.plot(time, T)
plt.axhline(T_media)
print('T_media: ', T_media)

P_media:  4.664710816889221
T_media:  619.9764737062961

Diffusion coefficient¶

In [ ]:

import numpy as np
import matplotlib.pyplot as plt
from scipy.optimize import curve_fit

MSD_file = np.genfromtxt('/content/msd_620.dat', delimiter=' ')
time = MSD_file[:, 0]
msd = MSD_file[:, 1]
plt.figure(1)
plt.xlabel("t [fs]")
plt.ylabel("MSD [Angstrom^2]")
plt.title("MSD vs Tempo (Scala lineare)")
plt.plot(time,msd)

plt.figure(2)
plt.loglog(time,msd)
plt.xlabel("t [fs]")
plt.ylabel("MSD [Angstrom^2]")
plt.title("MSD vs Tempo (Scala logaritmica)")

def linea_retta(t,D):
  return 6*D*t

D, err = curve_fit(linea_retta,time,msd)
plt.figure(3)
plt.loglog(time,msd)
plt.loglog(time,linea_retta(time,D), '--')
plt.xlabel("t [fs]")
plt.ylabel("MSD [Angstrom^2]")
plt.title("MSD vs Tempo (Scala logaritmica)")
plt.show()
print(D)

[0.20861725]

Ideal gas law¶

In [ ]:

import numpy as np

# Caricamento del file
THERMO_file = np.genfromtxt('/content/thermodynamics_620.dat', delimiter=' ')

# Vettori colonna
T = THERMO_file[:, 4]
P = THERMO_file[:, 5]
V = THERMO_file[:, 6]

# Valori medi
T_sim = T.mean()
P_sim = P.mean()
V_sim = V.mean()*10**(-27) #conversione in litri

# Legge dei gas ideali
P_ideal = (1000/(6.022*10**23))*0.0821*T_sim/V_sim

# Scostamento percentuale
dP = (P_sim-P_ideal)/P_ideal*100

print('P_ideal: ', P_ideal,'atm') 
print('P_sim: ', P_sim,'atm') 
print('Scostamento percentuale: ', dP, '%')

P_ideal:  4.8093259404921564 atm
P_sim:  4.689469290553117 atm
Scostamento percentuale:  -2.492171489769614 %

TOLUENE 630¶

Equilibration fluctuation¶

In [ ]:

import numpy as np
import matplotlib.pyplot as plt

# Caricamento del file
THERMO_file = np.genfromtxt('/content/thermodynamics_equilibration_630.dat', delimiter=' ')

time = THERMO_file[:, 0]
T = THERMO_file[:, 4]
P = THERMO_file[:, 5]
V = THERMO_file[:, 6]

# Calcolo della media
P_media = np.mean(P)

# Plot della pressione e del suo valore medio
plt.figure(1)
plt.plot(time, P)
plt.axhline(P_media)
print('P_media: ', P_media)

# Calcolo della media
T_media = np.mean(T)

# Plot della pressione e del suo valore medio
plt.figure(2)
plt.plot(time, T)
plt.axhline(T_media)
print('T_media: ', T_media)

P_media:  4.744095095318471
T_media:  630.0064581213398

Diffusion coefficient¶

In [ ]:

import numpy as np
import matplotlib.pyplot as plt
from scipy.optimize import curve_fit

MSD_file = np.genfromtxt('/content/msd_630.dat', delimiter=' ')
time = MSD_file[:, 0]
msd = MSD_file[:, 1]
plt.figure(1)
plt.xlabel("t [fs]")
plt.ylabel("MSD [Angstrom^2]")
plt.title("MSD vs Tempo (Scala lineare)")
plt.plot(time,msd)

plt.figure(2)
plt.loglog(time,msd)
plt.xlabel("t [fs]")
plt.ylabel("MSD [Angstrom^2]")
plt.title("MSD vs Tempo (Scala logaritmica)")

def linea_retta(t,D):
  return 6*D*t

D, err = curve_fit(linea_retta,time,msd)
plt.figure(3)
plt.loglog(time,msd)
plt.loglog(time,linea_retta(time,D), '--')
plt.xlabel("t [fs]")
plt.ylabel("MSD [Angstrom^2]")
plt.title("MSD vs Tempo (Scala logaritmica)")
plt.show()
print(D)

[0.20599098]

Ideal gas law¶

In [ ]:

import numpy as np

# Caricamento del file
THERMO_file = np.genfromtxt('/content/thermodynamics_630.dat', delimiter=' ')

# Vettori colonna
T = THERMO_file[:, 4]
P = THERMO_file[:, 5]
V = THERMO_file[:, 6]

# Valori medi
T_sim = T.mean()
P_sim = P.mean()
V_sim = V.mean()*10**(-27) #conversione in litri

# Legge dei gas ideali
P_ideal = (1000/(6.022*10**23))*0.0821*T_sim/V_sim

# Scostamento percentuale
dP = (P_sim-P_ideal)/P_ideal*100

print('P_ideal: ', P_ideal,'atm') 
print('P_sim: ', P_sim,'atm') 
print('Scostamento percentuale: ', dP, '%')

P_ideal:  4.886527302866154 atm
P_sim:  4.7719824659514645 atm
Scostamento percentuale:  -2.3440948922459635 %

Diffusion Fit¶

In [ ]:

# Fit della diffusività contro T
import matplotlib.pyplot as plt
import numpy as np
from scipy.optimize import curve_fit

T = np.array([550, 573, 590, 620, 630])
D = np.array([0.18621044, 0.19406967, 0.19887452, 0.20861725, 0.20599098])

def func(x,a,b):
  return a*x+b

parametri,err = curve_fit(func,T,D)
print(parametri)

plt.plot(T,D,'o')
T = np.linspace(550,630,10000)
plt.plot(T,func(T,parametri[0],parametri[1]))
plt.show()

T = np.array([550, 573, 590, 620, 630])
y_values = func(T,parametri[0],parametri[1])
correlation_matrix = np.corrcoef(D, y_values)
correlation_xy = correlation_matrix[0,1]
r_squared = correlation_xy**2

print(r_squared)

[0.0002679  0.03999324]

0.9502231789348127