Created
January 27, 2014 21:10
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❯ ./md demo 8 | |
Molecular Dynamics Simulation example program | |
--------------------------------------------- | |
number of particles is ............ 13500 | |
side length of the box is ......... 25.323179 | |
cut off is ........................ 3.750000 | |
reduced temperature is ............ 0.722000 | |
basic timestep is ................. 0.064000 | |
temperature scale interval ........ 10 | |
stop scaling at move .............. 20 | |
print interval .................... 5 | |
total no. of steps ................ 20 | |
i ke pe e temp pres vel rp | |
----- ---------- ---------- ---------- -------- -------- -------- ---- | |
before forces in main: f[1394] = 0.00000000000000000000, f_accumulation[0][1394] = 0.00000000000000000000 | |
right after loop : f[1394] = -0.00784321825777483522, f_accumulation[0][1394] = -0.00784321825777483522 | |
in forces : f[1394] = -0.00784321825777483522, f_accumulation[0][1394] = -0.00784321825777483522 | |
after forces in main : f[1394] = -0.00784321825777483522, f_accumulation[0][1394] = -0.00784321825777483522 | |
-------------------------------------------------- | |
before forces in main: f[1394] = 0.00000000000000000000, f_accumulation[0][1394] = 0.00000000000000000000 | |
right after loop : f[1394] = -0.01673827827831624732, f_accumulation[0][1394] = -0.01673827827831624732 | |
in forces : f[1394] = -0.01673827827831624732, f_accumulation[0][1394] = -0.01673827827831624732 | |
after forces in main : f[1394] = -0.01673827827831624732, f_accumulation[0][1394] = -0.01673827827831624732 | |
-------------------------------------------------- | |
before forces in main: f[1394] = 0.00000000000000000000, f_accumulation[0][1394] = 0.00000000000000000000 | |
right after loop : f[1394] = -0.02747964736370374014, f_accumulation[0][1394] = -0.02747964736370374014 | |
in forces : f[1394] = -0.02747964736370374014, f_accumulation[0][1394] = -0.02747964736370374014 | |
after forces in main : f[1394] = -0.02747964736370374014, f_accumulation[0][1394] = -0.02747964736370374014 | |
-------------------------------------------------- | |
before forces in main: f[1394] = 0.00000000000000000000, f_accumulation[0][1394] = 0.00000000000000000000 | |
right after loop : f[1394] = -0.04075080159338838326, f_accumulation[0][1394] = -0.04075080159338838326 | |
in forces : f[1394] = -0.04075080159338838326, f_accumulation[0][1394] = -0.04075080159338838326 | |
after forces in main : f[1394] = -0.04075080159338838326, f_accumulation[0][1394] = -0.04075080159338838326 | |
-------------------------------------------------- | |
before forces in main: f[1394] = 0.00000000000000000000, f_accumulation[0][1394] = 0.00000000000000000000 |
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