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… |

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

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data_pass.silicon (166 KB) (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.


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,