diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp index db66e88cea..808d435016 100644 --- a/src/GPU/fix_gpu.cpp +++ b/src/GPU/fix_gpu.cpp @@ -337,23 +337,6 @@ void FixGPU::post_force(int /* vflag */) force->pair->virial[4] += lvirial[4]; force->pair->virial[5] += lvirial[5]; - // for newton pair off: force->pair->vflag_fdotr = 0 - // which has been the case so far, virial_fdotr_compute() is never called - // for newton pair on: force->pair->vflag_fdotr = 1 - // for neigh yes: full neighbor lists are built on the device - // for neigh no: full neighbor lists are built on the host - // either way the virial is tallied to force->pair->virial as above - // so as long as _particle_split == 1 - // no need to call force->pair->virial_fdotr_compute(); - // If _particle_split < 1, the local atom forces computed by - // the gpu pair styles on the host (cpu_compute()) got tallied - // by comm->reverse_comm() (which is done before this post_force() function). - // A call to force->pair->virial_fdotr_compute() would double count - // the virial from the local atoms on the host. - // Here a possible workaround is to comment out the below command - // while enforcing newton pair off for _particle_split < 1. - - //if (force->pair->vflag_fdotr) force->pair->virial_fdotr_compute(); timer->stamp(Timer::PAIR); }