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camm / sassena

Sassena — X-ray and neutron scattering calculated from molecular dynamics trajectories using massively parallel computers
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How can I change the compiler to mpiicpc? #17

Open Thannozzz opened 4 years ago

Thannozzz commented 4 years ago

Hello,

I am trying to change the compiler to mpiicpc within the CMakeLists.txt.depends in order to analyze the code using intel analyzers like vtune or advisor. However, whenever I try to change the compiler to mpiicpc, it shows, libmpi.so.40, needed by libboost_mpi.so.1.74.0, may conflict with libmpi.so.12

Could anyone comment on this how to fix this problem? I believe the possible reason is that boost library could be dependent on openmpi implementation and intel compiler is dependent on intel implementation.

I believe this could open doors for further optimization of the code, if at all possible.

Thanks in advance, Arnab

jmborr commented 4 years ago

@Thannozzz As far as I know, development and maintenance of Sassena has been discontinued. You may want to contact Loukas Petridis to see if he can help you

thamnos commented 4 years ago

Dear @jmborr Is there a replacement you use instead of sassena? Thank you and all best, Sebastian.

jmborr commented 4 years ago

you could try with nMoldyn, or LiquidLib