Fixed a bug with the eam kernel for screening out pairs that are excluded by the pair style (when eam is a sub-style in pair hybrid)

2021-05-19 10:56:51 -05:00
parent efd6f7b2d0
commit 8af6e58a7f
1 changed files with 2 additions and 1 deletions
--- a/lib/gpu/lal_eam.cu
+++ b/lib/gpu/lal_eam.cu
@ -343,7 +343,8 @@ __kernel void k_energy_fast(const __global numtyp4 *restrict x_,
      numtyp delz = ix.z-jx.z;
      numtyp rsq = delx*delx+dely*dely+delz*delz;

-      if (rsq<cutforcesq) {
+      int ijtype=fast_mul((int)MAX_SHARED_TYPES,ix.w)+jx.w;
+      if (rsq<cutforcesq && cutsq[ijtype]>(numtyp)0) {
        numtyp p = ucl_sqrt(rsq)*rdr + (numtyp)1.0;
        int m=p;
        m = MIN(m,nr-1);