Dear Biovia Users,
I have a problem with the start of molecular dynamics calculations with using CASTEP and constrains (constant interatomic distances). Error message is the following:
ERROR in cell_read_nonlinear_constraint: cannot read constraint data
Current trace stack:
cell_read_nonlinear_constraint
cell_read
castep
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
The corresponding *.cell and *.param files are attached.
I would be thankful for advaces on how to resolve the problem.
Regards,
Bohdan Andriyevsky

I have a problem with the start of molecular dynamics calculations with using CASTEP and constrains (constant interatomic distances). Error message is the following:
ERROR in cell_read_nonlinear_constraint: cannot read constraint data
Current trace stack:
cell_read_nonlinear_constraint
cell_read
castep
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
The corresponding *.cell and *.param files are attached.
I would be thankful for advaces on how to resolve the problem.
Regards,
Bohdan Andriyevsky