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shift factors

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This commit is contained in:
Steve Plimpton
2022-10-28 17:46:19 -06:00
parent b6e29fd5d7
commit 861e3b5876
2 changed files with 10 additions and 1 deletions
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9
src/EXTRA-FIX/fix_ttm_grid.cpp
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@ -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]);
}
/* ----------------------------------------------------------------------

2
src/fix_ave_grid.cpp
View File

@ -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;
/* ---------------------------------------------------------------------- */