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EMPTY_MASK

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This commit is contained in:
alphataubio
2024-11-02 16:36:50 -04:00
parent 1f1491a71c
commit 953762458c
2 changed files with 4 additions and 29 deletions
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29
src/KOKKOS/fix_cmap_kokkos.cpp
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@ -49,8 +49,8 @@ FixCMAPKokkos<DeviceType>::FixCMAPKokkos(LAMMPS *lmp, int narg, char **arg) :
exchange_comm_device = sort_device = 1;
atomKK = (AtomKokkos *)atom;
execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
datamask_read = X_MASK | F_MASK;
datamask_modify = F_MASK;
datamask_read = EMPTY_MASK;
datamask_modify = EMPTY_MASK;
// allocate memory for CMAP data
@ -439,54 +439,29 @@ void FixCMAPKokkos<DeviceType>::operator()(TagFixCmapPostForce, const int n, dou
// apply force to each of the 5 atoms
if (i1 < nlocal) {
//d_f(i1,0) += dEdPhi*dphidr1x;
//d_f(i1,1) += dEdPhi*dphidr1y;
//d_f(i1,2) += dEdPhi*dphidr1z;
Kokkos::atomic_add(&d_f(i1,0), dEdPhi*dphidr1x);
Kokkos::atomic_add(&d_f(i1,1), dEdPhi*dphidr1y);
Kokkos::atomic_add(&d_f(i1,2), dEdPhi*dphidr1z);
}
if (i2 < nlocal) {
//d_f(i2,0) += dEdPhi*dphidr2x + dEdPsi*dpsidr1x;
//d_f(i2,1) += dEdPhi*dphidr2y + dEdPsi*dpsidr1y;
//d_f(i2,2) += dEdPhi*dphidr2z + dEdPsi*dpsidr1z;
Kokkos::atomic_add(&d_f(i2,0), dEdPhi*dphidr2x + dEdPsi*dpsidr1x);
Kokkos::atomic_add(&d_f(i2,1), dEdPhi*dphidr2y + dEdPsi*dpsidr1y);
Kokkos::atomic_add(&d_f(i2,2), dEdPhi*dphidr2z + dEdPsi*dpsidr1z);
}
if (i3 < nlocal) {
//d_f(i3,0) += (-dEdPhi*dphidr3x - dEdPsi*dpsidr2x);
//d_f(i3,1) += (-dEdPhi*dphidr3y - dEdPsi*dpsidr2y);
//d_f(i3,2) += (-dEdPhi*dphidr3z - dEdPsi*dpsidr2z);
Kokkos::atomic_add(&d_f(i3,0), -dEdPhi*dphidr3x - dEdPsi*dpsidr2x);
Kokkos::atomic_add(&d_f(i3,1), -dEdPhi*dphidr3y - dEdPsi*dpsidr2y);
Kokkos::atomic_add(&d_f(i3,2), -dEdPhi*dphidr3z - dEdPsi*dpsidr2z);
}
if (i4 < nlocal) {
//d_f(i4,0) += (-dEdPhi*dphidr4x - dEdPsi*dpsidr3x);
//d_f(i4,1) += (-dEdPhi*dphidr4y - dEdPsi*dpsidr3y);
//d_f(i4,2) += (-dEdPhi*dphidr4z - dEdPsi*dpsidr3z);
Kokkos::atomic_add(&d_f(i4,0), -dEdPhi*dphidr4x - dEdPsi*dpsidr3x);
Kokkos::atomic_add(&d_f(i4,1), -dEdPhi*dphidr4y - dEdPsi*dpsidr3y);
Kokkos::atomic_add(&d_f(i4,2), -dEdPhi*dphidr4z - dEdPsi*dpsidr3z);
}
if (i5 < nlocal) {
//d_f(i5,0) -= dEdPsi*dpsidr4x;
//d_f(i5,1) -= dEdPsi*dpsidr4y;
//d_f(i5,2) -= dEdPsi*dpsidr4z;
Kokkos::atomic_add(&d_f(i5,0), -dEdPsi*dpsidr4x);
Kokkos::atomic_add(&d_f(i5,1), -dEdPsi*dpsidr4y);
Kokkos::atomic_add(&d_f(i5,2), -dEdPsi*dpsidr4z);
}
}

4
src/KOKKOS/fix_colvars_kokkos.cpp
View File

@ -28,8 +28,8 @@ FixColvarsKokkos::FixColvarsKokkos(LAMMPS *lmp, int narg, char **arg) :
{
kokkosable = 1;
atomKK = (AtomKokkos *)atom;
datamask_read = X_MASK | F_MASK;
datamask_modify = F_MASK;
datamask_read = EMPTY_MASK;
datamask_modify = EMPTY_MASK;
}
/* ---------------------------------------------------------------------- */