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Gromacs 2018.2 build with icc hangs after I increase the cores more than 48 on AMD EPYC Processors

MOHARANA__SOMANATH
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Hi,

I am trying to run gromacs-2018.2 which is compiled with intel compiler 2019 update1and with  MKL  fftw libraries on  AMD EPYC 7601.

Its running properly with NP=32 and 4 threads but when I try to increase the value of NP to 48 or further its hanging without any error. i tried with multiple combinations  of NP and OpenMP all the combinations are failing after I increase the core beyond NP=48.

For compilation I have only used  "-O3" flags

Do you have any suggestion how to resolve this ?

 

 

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