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Commit 92cfc4f2 authored by cmaffeo2's avatar cmaffeo2
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Fixed IMD for Langevin

parent 399695f3
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with 4 additions and 3 deletions
src/GrandBrownTown.cu
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− 3
View file @ 92cfc4f2
...@@ -700,11 +700,12 @@ void GrandBrownTown::RunNoseHooverLangevin() ...@@ -700,11 +700,12 @@ void GrandBrownTown::RunNoseHooverLangevin()
delete[] coords; delete[] coords;
delete[] atomIds; delete[] atomIds;
} }
RBC.clearForceAndTorque();
if (imd_on && clientsock) if (imd_on && clientsock)
internal->setForceInternalOnDevice(imdForces); // TODO ensure replicas are mutually exclusive with IMD internal->setForceInternalOnDevice(imdForces); // TODO ensure replicas are mutually exclusive with IMD
else
RBC.clearForceAndTorque(); gpuErrchk(cudaMemsetAsync((void*)(internal->getForceInternal_d()),0,num*numReplicas*sizeof(Vector3)));
gpuErrchk(cudaMemsetAsync((void*)(internal->getForceInternal_d()),0,num*numReplicas*sizeof(Vector3)));
if (interparticleForce) if (interparticleForce)
{ {
// 'tabulatedPotential' - determines whether interaction is described with tabulated potentials or formulas // 'tabulatedPotential' - determines whether interaction is described with tabulated potentials or formulas
......
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