diff --git a/src/EXTRA-FIX/fix_ttm_grid.cpp b/src/EXTRA-FIX/fix_ttm_grid.cpp index 452f9604c0..71c6d08e08 100644 --- a/src/EXTRA-FIX/fix_ttm_grid.cpp +++ b/src/EXTRA-FIX/fix_ttm_grid.cpp @@ -210,9 +210,15 @@ void FixTTMGrid::end_of_step() flangevin[i][2]*v[i][2]); } + printf("AAA Telec000 %g Net000 %g\n", + T_electron[0][0][0],net_energy_transfer[0][0][0]); + grid->reverse_comm(Grid3d::FIX,this,1,sizeof(double),0, grid_buf1,grid_buf2,MPI_DOUBLE); + printf("BBB Telec000 %g Net000 %g\n", + T_electron[0][0][0],net_energy_transfer[0][0][0]); + // clang-format off // num_inner_timesteps = # of inner steps (thermal solves) @@ -266,6 +272,9 @@ void FixTTMGrid::end_of_step() grid->forward_comm(Grid3d::FIX,this,1,sizeof(double),0, grid_buf1,grid_buf2,MPI_DOUBLE); } + + printf("CCC Telec000 %g Net000 %g\n", + T_electron[0][0][0],net_energy_transfer[0][0][0]); } /* ---------------------------------------------------------------------- diff --git a/src/fix_ave_grid.cpp b/src/fix_ave_grid.cpp index ff7a0e0d74..995b7110fd 100644 --- a/src/fix_ave_grid.cpp +++ b/src/fix_ave_grid.cpp @@ -43,7 +43,7 @@ enum{DISCARD,KEEP}; // SHIFT = 0.5 assigns atoms to nearest grid pt static constexpr int OFFSET = 16384; -static constexpr double SHIFT = 0.5; +static constexpr double SHIFT = 0.0; /* ---------------------------------------------------------------------- */