Two sets of coefficients for Coulomb FEP PME on GPU

[alexxy/gromacs.git] / src / gromacs / ewald / pme_only.cpp

diff --git a/src/gromacs/ewald/pme_only.cpp b/src/gromacs/ewald/pme_only.cpp
index a6e4f23183251b838f5a437b364f881f18e1d74d..1a33cc8ed06e55e7604ff69b2af43b919c212ef9 100644 (file)
--- a/src/gromacs/ewald/pme_only.cpp
+++ b/src/gromacs/ewald/pme_only.cpp
@@ -418,7 +418,7 @@ static int gmx_pme_recv_coeffs_coords(struct gmx_pme_t*            pme,
         {
             if (atomSetChanged)
             {
-                gmx_pme_reinit_atoms(pme, nat, pme_pp->chargeA.data());
+                gmx_pme_reinit_atoms(pme, nat, pme_pp->chargeA.data(), pme_pp->chargeB.data());
                 if (useGpuForPme)
                 {
                     stateGpu->reinit(nat, nat);
@@ -707,7 +707,7 @@ int gmx_pmeonly(struct gmx_pme_t*               pme,
         stepWork.computeVirial = computeEnergyAndVirial;
         stepWork.computeEnergy = computeEnergyAndVirial;
         stepWork.computeForces = true;
-        PmeOutput output;
+        PmeOutput output       = { {}, false, 0, { { 0 } }, 0, 0, { { 0 } }, 0 };
         if (useGpuForPme)
         {
             stepWork.haveDynamicBox      = false;
@@ -723,10 +723,10 @@ int gmx_pmeonly(struct gmx_pme_t*               pme,
             // TODO: with pme on GPU the receive should make a list of synchronizers and pass it here #3157
             auto xReadyOnDevice = nullptr;
 
-            pme_gpu_launch_spread(pme, xReadyOnDevice, wcycle);
+            pme_gpu_launch_spread(pme, xReadyOnDevice, wcycle, lambda_q);
             pme_gpu_launch_complex_transforms(pme, wcycle, stepWork);
-            pme_gpu_launch_gather(pme, wcycle);
-            output = pme_gpu_wait_finish_task(pme, computeEnergyAndVirial, wcycle);
+            pme_gpu_launch_gather(pme, wcycle, lambda_q);
+            output = pme_gpu_wait_finish_task(pme, computeEnergyAndVirial, lambda_q, wcycle);
             pme_gpu_reinit_computation(pme, wcycle);
         }
         else