Question ofcombiningcomputercluster_atomandcoord_atom command

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1

Hi Steve,

Thanks for you kind reply. When I set a small value for the if sentence, such as if (dot_product > threshold && carray[i][0] >= 4.0 ) {
I print information for the loop with “loop_out” and “loo_in” sign and information for “carry[i][0] and carry[i][1]” (red sentence in the following) .

The endless_loop gives information like this
"
loop_out 8190
loop_in
48 129 4 0 42 58
53 146 4 0 42 94
loop_in
loop_out 8191
loop_in
48 129 4 0 42 58
53 146 4 0 42 94
loop_in
loop_out 8192
loop_in
48 129 4 0 42 58
53 146 4 0 42 94
loop_in
"

You can see that the carray[j][1] did not change after one loop. I can not understand what happen in this case. However, when I remove “&& carray[i][0] >= 4.0 ) {”, everything is ok.
I wonder if there exists a bug here.
The red sentences were added for checking.

2

Sorry, again, I’m not going to debug your code.

Steve

3

No one here is going to debug your code, but one suspicion of mine is that you coded the forward communication incorrectly. Read other methods which define multiple buffers in forward communication, such as fix_reaxc_species.cpp and correct your code.

Ray