fix reax/c/bonds and memory allocation

Dear all,

I have a pb with fix reaxcbonds : when I use it with many cores (>6 in my case, but it depends on the memory on the cluster node…), the required memory increases and overflows the available one.

The output are given : from 1 to 6 cores the calculation is ok, above 7 either the primary allocation crashes (if I work on only one node with 40GB RAM) or swaps.

The input are given also.

My question : how is made the allocation per core for fix reaxcbond ?

Thank you in advance,

Best regards,

Alexandre BARTHELEMY|R&D Engineer

T. +33 (0)4 38 92 17 30

alexandre.barthelemy@…3997… | www.soitec.com

Soitec | Parc Technologique des Fontaines, 38190 Bernin (France)

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data_pass.silicon (166 KB)

quench.in (3.55 KB)

6cores_OK.out (3.55 KB)

7cores_error.out (4.04 KB)

8cores_swap.out (2.17 KB)

10cores_error.out (4.74 KB)

12cores_error.out (5.19 KB)

ffield.reax (17.9 KB)

Hi Alexandre,

There were some initialization problems with the variables. Attached subroutines, with one additional line of code in each, fix the problem.

Thanks,
Ray

fix_reaxc_bonds.cpp (9.1 KB)

pair_reax_c.cpp (21.9 KB)

Hi Ray,

Those 2 lines make the difference !

Many thanks to you for your quick answer.

Have a nice day,

Best,

Alexandre