From 91620d6f7ee1f064265cd81b52985fa5150113c0 Mon Sep 17 00:00:00 2001 From: Berk Hess Date: Tue, 29 Oct 2019 13:33:21 +0100 Subject: [PATCH] Fix Ewald dipole correction with GPU update Change-Id: I6b643abec3c1bc74b3e1017420cc03daecb0d4ef --- src/gromacs/mdlib/sim_util.cpp | 4 +++- 1 file changed, 3 insertions(+), 1 deletion(-) diff --git a/src/gromacs/mdlib/sim_util.cpp b/src/gromacs/mdlib/sim_util.cpp index 5962a06bb7..ab51c02ed1 100644 --- a/src/gromacs/mdlib/sim_util.cpp +++ b/src/gromacs/mdlib/sim_util.cpp @@ -799,7 +799,9 @@ setupDomainLifetimeWorkload(const t_inputrec &inputrec, // We assume we have local force work if there are CPU // force tasks including PME or nonbondeds. domainWork.haveCpuLocalForceWork = domainWork.haveSpecialForces || domainWork.haveCpuListedForceWork || domainWork.haveFreeEnergyWork || - simulationWork.useCpuNonbonded || simulationWork.useCpuPme; + simulationWork.useCpuNonbonded || simulationWork.useCpuPme || + (EEL_PME_EWALD(inputrec.coulombtype) && (inputrec.ewald_geometry == eewg3DC || + inputrec.epsilon_surface != 0)); return domainWork; } -- 2.11.4.GIT