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Cleaned up comments in fix_gpu.cpp

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Trung Nguyen
2021-11-20 08:38:13 -06:00
parent a06c4767a0
commit 0931da9cad
1 changed files with 0 additions and 17 deletions
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17
src/GPU/fix_gpu.cpp
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@ -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);
}