I attached two input files for this message, the first input called “befor.in” and the second called “after.in”.
Where before and after denotes before and after assign a velocity for the atoms. The after.in file is the restart file of the befor.in. The steps are as following : first, I run the befor.in 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 after.in file. Something weird happen that the after.in 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??
Omar Al Najjar
after.in (263.8 KB)
befor.in (263.8 KB)
I’ve just tested your after.in 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 < after.in”) 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,