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Re: [lammps-users] serial_mpi
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Re: [lammps-users] serial_mpi


From: "Diaz,Adrian" <adriandiaz@...1447...>
Date: Fri, 4 May 2018 05:49:50 +0000

your input would be required to make a rigorous judgement here, numerical error is normal but that does look pretty hefty for just ten timesteps.


From: Cunzhi Zhang <zcz1005@...2045...>
Sent: Friday, May 4, 2018 1:21:05 AM
To: LAMMPS
Subject: [lammps-users] serial_mpi
 
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
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