Different results in different systems

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1

Hi Steve

I ran using diff. executable files compiled with “make mac_mpi” and “make serial”.
I compiled both executables in Mac.

With lmp_mac_mpi-file, the force after minimization comes out to be very small, which should be the case.
With lmp_serial-file, the force is not becoming small. more over the stopping criterion is “linesearch alpha is zero”. In this case, the energy after minimization is more than I got by using mac_mpi

Is this due to diff. libraries used by “mac_mpi” and “serial” or is it a precision problem.

Thanks
Sivashankar

2

Is this due to diff. libraries used by “mac_mpi” and “serial” or is it a precision problem.

I have no idea. I assuming you are running on 1 processor in both cases.
If you built with mpiCC it’s possible that pulls in some different libraries.

Steve