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Merge pull request #981 from psci2195/dds-gpu-bjerrum-assignment-corr…

…ection

DDS-GPU Bjerrum assignment possible correction
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2 parents 8050e7d + 44fc507 commit fb9d2707aa7a0c7152d4834f846589803aba2d14 @fweik fweik committed on GitHub Feb 14, 2017
@@ -1,4 +1,5 @@
#include "config.hpp"
+#include "communication.hpp"
#include "grid.hpp"
#include "DipolarDirectSum_cuda.hpp"
#include "DipolarDirectSum.hpp"
@@ -17,6 +18,8 @@ void activate_dipolar_direct_sum_gpu()
if (dipolarDirectSum)
free(dipolarDirectSum);
+// also necessary on 1 CPU or GPU, does more than just broadcasting
+mpi_bcast_coulomb_params();
dipolarDirectSum =new DipolarDirectSum(espressoSystemInterface);
forceActors.push_back(dipolarDirectSum);
energyActors.push_back(dipolarDirectSum);
@@ -26,7 +26,7 @@ class DipolarDirectSum : public Actor {
public:
DipolarDirectSum(SystemInterface &s) {
- k = coulomb.Dbjerrum;
+ k = coulomb.Dprefactor;
if(!s.requestFGpu())
std::cerr << "DipolarDirectSum needs access to forces on GPU!" << std::endl;
@@ -98,6 +98,7 @@ inter 0 0 lennard-jones 0 0 0 0
setmd skin 0
setmd time_step 0.01
+thermostat langevin 1.297 10
inter magnetic $pf_dawaanr dawaanr
integrate 0 recalc_forces

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