Dear all:
I have the exactly same data file and input script file, which is a 10000 atoms with random initial configuration, and i apply langevin thermostat to all atoms to control the system temperature. I ran the script both on my desktop(Windows 7) and on a blade server machine(linux).what surprise me is that there is slight difference between results in windows and linux,the thermodynamic data for windows and linux is below.What’s worse, when the simulation ran to a certain time in windows, an error was always encountered. i don’t know why, and now which result should i believe, the windows or linux?or some bug and defect in windows compared with in linux if we run MD simulation…
Step temp temp Poteng Poteng
windows linux windows linux
1000 0.99999 0.99999 -0.00929 -0.00929
2000 1.03309 1.03309 -0.33273 -0.33273
3000 1.02887 1.02865 -0.5399 -0.53891
4000 1.02868 1.02567 -0.71786 -0.70887
5000 1.02945 1.02709 -0.87366 -0.87664
6000 1.01924 1.01242 -1.02001 -1.01556
7000 1.02757 1.02295 -1.13563 -1.14287
8000 1.02361 1.0272 -1.24961 -1.27448
9000 1.01524 1.01038 -1.38932 -1.39967
10000 1.01626 1.01896 -1.51705 -1.53547
11000 1.0196 1.0083 -1.65465 -1.69591
12000 1.01864 1.02179 -1.771 -1.82614
13000 1.02479 1.02234 -1.91406 -1.93274
14000 1.01294 1.02065 -2.0745 -2.08106
15000 1.02142 1.02003 -2.21374 -2.23046
16000 1.02824 1.02266 -2.38336 -2.37435
17000 1.01937 1.01841 -2.55277 -2.52775
18000 1.02453 1.02791 -2.70662 -2.66175
19000 1.01807 1.01493 -2.86115 -2.81889
20000 1.01543 1.024 -2.99956 -2.96433
21000 1.03441 1.02183 -3.13193 -3.10928
22000 1.01062 1.01597 -3.29922 -3.2477
23000 1.02617 1.02178 -3.44287 -3.39148
24000 1.0129 1.00894 -3.62232 -3.54597
25000 1.02434 1.02045 -3.75427 -3.71871
26000 1.01713 1.01535 -3.87747 -3.86579
27000 1.02852 1.01727 -4.03923 -4.01861
28000 1.02305 1.00844 -4.20098 -4.19781
29000 1.02766 1.02655 -4.35916 -4.36012
30000 1.01945 1.02119 -4.50744 -4.50029
31000 1.02106 1.02393 -4.66774 -4.65557
32000 1.00972 1.01787 -4.80983 -4.73875
33000 1.01629 1.02745 -4.94386 -4.89232
34000 1.01976 1.02008 -5.06115 -5.03284
35000 1.0224 1.01516 -5.22286 -5.18223
36000 1.01608 1.03421 -5.35532 -5.32485
37000 1.02182 1.01885 -5.48313 -5.46779
38000 1.01661 1.01749 -5.60281 -5.64273
39000 1.02095 1.01683 -5.73443 -5.79573
40000 1.01407 1.02791 -5.88121 -5.93993
41000 1.00799 1.02199 -5.98232 -6.05922
42000 1.01192 1.01105 -6.11886 -6.16188
43000 1.00438 1.01315 -6.23854 -6.25742
44000 1.01931 1.02233 -6.37419 -6.4011
45000 1.02204 1.02353 -6.48515 -6.53735
46000 1.00656 1.0208 -6.58288 -6.64791
47000 1.01212 1.02948 -6.69286 -6.73881
48000 1.00999 1.00637 -6.85283 -6.87611
49000 1.0135 1.0106 -6.93417 -6.97069
50000 1.01141 1.02738 -7.04317 -7.07784
51000 1.0087 1.00846 -7.14285 -7.18011
52000 1.01351 1.01703 -7.22711 -7.25729
53000 1.01768 1.01825 -7.30364 -7.37323
54000 1.01843 1.0106 -7.42585 -7.46857
55000 1.01045 1.01898 -7.53512 -7.56687
56000 1.02025 1.01726 -7.66796 -7.68184
57000 1.0108 1.00705 -7.75981 -7.79084
58000 1.019 1.01043 -7.82379 -7.88189
59000 1.00689 1.0144 -7.92125 -7.94103
60000 1.01534 1.00644 -8.04316 -8.05097
61000 1.01294 1.00792 -8.08602 -8.1218
62000 1.00112 1.00877 -8.11997 -8.21231
63000 1.01093 1.01758 -8.2102 -8.31214
64000 1.01994 1.01371 -8.27916 -8.41047
65000 1.0082 1.01473 -8.39348 -8.47061
66000 1.00719 1.0076 -8.44043 -8.5413
67000 1.01267 1.01557 -8.53169 -8.61985
68000 1.0012 1.00621 -8.58669 -8.70815
69000 1.01006 1.01011 -8.66703 -8.79496
70000 1.01651 1.00452 -8.71589 -8.85599
71000 1.01351 1.001 -8.77136 -8.91154
72000 1.00862 1.01161 -8.83773 -8.97817
73000 1.00999 1.01927 -8.94437 -9.0326
74000 1.00856 1.00878 -8.99564 -9.1276
75000 1.01414 1.00048 -9.07586 -9.20083
76000 1.00939 1.00042 -9.13904 -9.27644
77000 1.01333 1.00427 -9.19482 -9.34425
78000 1.00908 1.0109 -9.22422 -9.39789
79000 1.00946 1.00095 -9.29409 -9.44213
80000 1.01039 1.00762 -9.30011 -9.4938
81000 1.015 1.0158 -9.36533 -9.57773
82000 1.00982 1.00967 -9.41289 -9.59466
83000 1.00558 1.00077 -9.47086 -9.63924
84000 1.00817 1.01362 -9.52066 -9.69624
85000 1.00441 1.00992 -9.59376 -9.73758
86000 1.00432 0.99704 -9.61869 -9.77794
87000 1.00404 1.00623 -9.64412 -9.84483
88000 1.01235 1.00521 -9.69339 -9.85198
89000 1.00872 1.00286 -9.74298 -9.93249
best
Xuepeng