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[lammps-users] serial_mpi


From: Cunzhi Zhang <zcz1005@...2045...>
Date: Fri, 4 May 2018 00:21:05 -0500

Dear lammps community

	I launched two MD simulation with same input, but one case is serial (lmp_serial), and another case is in parappel (lmp_mpi).

	I found that the trajectory of the two is not exactly the same, 

# case one (mpi)
Step Temp         
0         1.35        
1    1.3504087        
 2    1.3516204         
3    1.3535921        
 4    1.3562505         
5     1.359487         
6    1.3631512         
7    1.3670437         
8    1.3709075         
9    1.3744185        
10    1.3771613 

# case two (serial)
Step Temp        
0         1.35         
1    1.3503972         
2    1.3515752         
3    1.3534922         
4    1.3560752         
5    1.3592151         
6    1.3627588         
7    1.3665005         
8    1.3701724         
9    1.3734388        
10    1.3758609 

    So, is this kind of difference expected or am I doing something very wrong?

Thanks

Cunzhi