Hi
After cloning the latest version of the GPUMD gitlab repository, my
calculations does not seem to get past the "initializing positions and related
parameters" stage. Specfically the last lines in the log file are the following:
---------------------------------------------------------------
Finished initializing positions and related parameters.
---------------------------------------------------------------
Even so, there are no error messages and as can be seen from the run.in file I
have actually defined a run step:
potential ols_original_model_1_2x2x2_orders_2-3_tol1e-08.txt 0 1 2
velocity 100
ensemble nvt_lan 100 100 200
time_step 2
dump_position 1000 format netcdf
compute 0 1000 1 temperature potential force
run 100000
Does anyone have any idea what the problem might be? Do you think the problem
is related to the (1) run script, (2) potential, (3) GPUMD compilation, (4)
graphics cards or (5) computer system? By the way I am using a potential file
created from a Hiphive force constant potential.
With regards
Joakim
