From 7a99c84eba57908d4f5e4ac749007d1485312d12 Mon Sep 17 00:00:00 2001 From: Artem Zhmurov Date: Tue, 11 May 2021 08:57:07 +0300 Subject: [PATCH] Fix conditional in assertion The B-charges should be defined to use FEP in PME. The condition was changed to the opposite in fdac5efa5ed51dd9b8486ca35227708b62fb08ef --- src/gromacs/ewald/pme.cpp | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/gromacs/ewald/pme.cpp b/src/gromacs/ewald/pme.cpp index 027cc6f245..9044c496d2 100644 --- a/src/gromacs/ewald/pme.cpp +++ b/src/gromacs/ewald/pme.cpp @@ -1781,7 +1781,7 @@ void gmx_pme_reinit_atoms(gmx_pme_t* pme, { if (pme->gpu != nullptr) { - GMX_ASSERT(!(pme->bFEP_q && !chargesB.empty()), + GMX_ASSERT(!(pme->bFEP_q && chargesB.empty()), "B state charges must be specified if running Coulomb FEP on the GPU"); pme_gpu_reinit_atoms(pme->gpu, numAtoms, chargesA.data(), pme->bFEP_q ? chargesB.data() : nullptr); } -- 2.22.0