forked from lijiext/lammps
Small tweaks to fix_enforce2d_kokkos
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5d13321425
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@ -34,7 +34,7 @@ FixEnforce2DKokkos<DeviceType>::FixEnforce2DKokkos(LAMMPS *lmp, int narg, char *
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execution_space = ExecutionSpaceFromDevice<DeviceType>::space;
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datamask_read = V_MASK | F_MASK | OMEGA_MASK | MASK_MASK
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| TORQUE_MASK | ANGMOM_MASK; // | */ // MASK_MASK;
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| TORQUE_MASK | ANGMOM_MASK;
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datamask_modify = V_MASK | F_MASK | OMEGA_MASK
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| TORQUE_MASK | ANGMOM_MASK;
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@ -52,7 +52,6 @@ template <class DeviceType>
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void FixEnforce2DKokkos<DeviceType>::post_force(int vflag)
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{
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atomKK->sync(execution_space,datamask_read);
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atomKK->modified(execution_space,datamask_modify);
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v = atomKK->k_v.view<DeviceType>();
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f = atomKK->k_f.view<DeviceType>();
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@ -120,16 +119,18 @@ void FixEnforce2DKokkos<DeviceType>::post_force(int vflag)
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break;
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}
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default:
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error->all(FLERR, "flag_mask outside of what it should be");
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error->all(FLERR, "Flag in fix_enforce2d_kokkos outside of what it should be");
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}
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copymode = 0;
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// Probably sync here again?
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atomKK->sync(execution_space,datamask_read);
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atomKK->modified(execution_space,datamask_modify);
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for (int m = 0; m < nfixlist; m++)
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for (int m = 0; m < nfixlist; m++) {
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atomKK->sync(flist[m]->execution_space,flist[m]->datamask_read);
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flist[m]->enforce2d();
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atomKK->modified(flist[m]->execution_space,flist[m]->datamask_modify);
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}
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}
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@ -138,7 +139,6 @@ template <int omega_flag, int angmom_flag, int torque_flag>
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void FixEnforce2DKokkos<DeviceType>::post_force_item( int i ) const
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{
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if (mask[i] & groupbit){
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// x(i,2) = 0; // Enforce2d does not set x[2] to zero either... :/
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v(i,2) = 0.0;
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f(i,2) = 0.0;
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@ -32,7 +32,6 @@ class FixEnforce2DKokkos : public FixEnforce2D {
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public:
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FixEnforce2DKokkos(class LAMMPS *, int, char **);
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// ~FixEnforce2DKokkos() {}
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// void init();
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void setup(int);
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void post_force(int);
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@ -78,18 +77,8 @@ struct FixEnforce2DKokkosPostForceFunctor {
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/* ERROR/WARNING messages:
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E: Illegal ... command
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E: Flag in fix_enforce2d_kokkos outside of what it should be
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Cannot use fix enforce2d with 3d simulation
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Self-explanatory.
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E: Fix enforce2d must be defined after fix %s
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UNDOCUMENTED
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LAMMPS developer-only error.
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*/
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