Parallel and serial computing

I attached two input files for this message, the first input called “” and the second called “”.
Where before and after denotes before and after assign a velocity for the atoms. The file is the restart file of the The steps are as following : first, I run the file using mpirun and then I took the restart file of this simulation which include the velocity of the atoms. Then I modified one of the atoms’ velocity and tried to run the file. Something weird happen that the file is working well only if I am using serial. When I tried to use mpirun nothing happen, no output, no warning message or simulation fail. What would be the reasons for such things??
Thank you
Omar Al Najjar (263.8 KB) (263.8 KB)

Hi Omar,
I’ve just tested your with GULP-6.1 in parallel and everything seems to work OK. One thing to be aware of is that input redirection (i.e. using “mpirun -np 4 gulp <”) doesn’t always work well with some MPI implementations. It’s more reliable if you rename your file “after.gin” and run with the syntax:

mpirun -np 4 gulp after

which will write out your output as after.gout.
Hope that helps,

Dear Prof. Julian,
Thank you!