Properly check for frozen atoms when disabling GPU update

[alexxy/gromacs.git] / src / gromacs / modularsimulator / modularsimulator.cpp

diff --git a/src/gromacs/modularsimulator/modularsimulator.cpp b/src/gromacs/modularsimulator/modularsimulator.cpp
index fbb962be3dd49771f9fee1e43147ca0ce0b7c126..b285fc054c5819f8825e5aea0f2b74cdbc248d4b 100644 (file)
--- a/src/gromacs/modularsimulator/modularsimulator.cpp
+++ b/src/gromacs/modularsimulator/modularsimulator.cpp
@@ -262,9 +262,7 @@ bool ModularSimulator::isInputCompatible(bool                             exitOn
                                  "Acceleration is not supported by the modular simulator.");
     isInputCompatible =
             isInputCompatible
-            && conditionalAssert(inputrec->opts.ngfrz == 1 && inputrec->opts.nFreeze[0][XX] == 0
-                                         && inputrec->opts.nFreeze[0][YY] == 0
-                                         && inputrec->opts.nFreeze[0][ZZ] == 0,
+            && conditionalAssert(!inputrecFrozenAtoms(inputrec),
                                  "Freeze groups are not supported by the modular simulator.");
     isInputCompatible =
             isInputCompatible