Dear Axel,

Thanks for your reply. Can I use serial version lammps to solve this problem?

Xiang Ye

---------- Origin message ----------

From：“Axel Kohlmeyer” <[email protected]…24…>

To：“叶翔” <[email protected]…4389…>

Subject：Re: [lammps-users] Neighbor list problem

Date：2013-08-10 10:16:42

Dear All,

I am simulating a system of more than 100 thousand atoms, I need

to calculate the coul interaction of all the atom pairs, which means that

there is no rcut for the coul interaction. I have tried to increase the

value of “ONE” and “Page” under the command of “neigh_modify”, but it does

not work. Since I need not calculate the pair list, so I also try to revise

the subroutine" pair_coul_cut.cpp", as following// loop over neighbors of my atoms

num_total is the total atom number of the system

for (i = 0; i < num_total-1; i++) {

qtmp = q[i];

xtmp = x[i][0];

ytmp = x[i][1];

ztmp = x[i][2];

itype = type[i];for (j = i +1 ; j < num_total; j++) {

factor_coul = special_coul[sbmask(j)];

delx = xtmp - x[j][0];

dely = ytmp - x[j][1];

delz = ztmp - x[j][2];

rsq = delxdelx + delydely + delz*delz;

jtype = type[j];// if (rsq < cutsq[itype][jtype]) {

r2inv = 1.0/rsq;

rinv = sqrt(r2inv);

forcecoul = qqrd2e * scale[itype][jtype] * qtmp*q[j]rinv;forcecoul * r2inv;

fpair = factor_coulf[i][0] += delx

fpair;fpair;

f[i][1] += dely

f[i][2] += delzfpair;fpair;

// if (newton_pair || j < nlocal) {

f[j][0] -= delx

f[j][1] -= delyfpair;fpair;

f[j][2] -= delz

// }But the it still does not work. the error message is

################################################################################################

LAMMPS (29 Nov 2011)

Reading data file …

orthogonal box = (-300.651 -300.303 0) to (300.651 300.303 19.08)

4 by 4 by 1 processor grid

131180 atoms

Setting up run …## =====================================================================================

= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES

= EXIT CODE: 11

= CLEANING UP REMAINING PROCESSES

= YOU CAN IGNORE THE BELOW CLEANUP MESSAGESAPPLICATION TERMINATED WITH THE EXIT STRING: Segmentation fault (signal 11)

####################################################################################################Anyone can tell me how to solve it, thanks!

you have a big problem:

what you want to compute is incompatible with a domain decomposition

based distributed data parallelization, since this is based on having

a cutoff. have a look at the LAMMPS paper.

axel.