diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp index 81f68b7cd2..3308b85379 100644 --- a/src/GPU/fix_gpu.cpp +++ b/src/GPU/fix_gpu.cpp @@ -42,7 +42,7 @@ extern double lmp_gpu_forces(double **f, double **tor, double *eatom, FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg) - +{ if (lmp->cuda) error->all("Cannot use fix gpu with USER-CUDA mode enabled"); if (narg < 7) error->all("Illegal fix gpu command"); @@ -160,7 +160,7 @@ void FixGPU::post_force(int vflag) force->pair->virial[4] += lvirial[4]; force->pair->virial[5] += lvirial[5]; - if (force->pair->vflag_fdotr) force->pair->virial_compute(); + if (force->pair->vflag_fdotr) force->pair->virial_fdotr_compute(); timer->stamp(TIME_PAIR); }