Add lambda state to dhdl.xvg with AWH fep

[alexxy/gromacs.git] / src / gromacs / mdrun / minimize.cpp

diff --git a/src/gromacs/mdrun/minimize.cpp b/src/gromacs/mdrun/minimize.cpp
index e3ade12b7dfb88358927952877700a203503aee4..eec144faf42604fa6ae6a41a0607abc4bf580253 100644 (file)
--- a/src/gromacs/mdrun/minimize.cpp
+++ b/src/gromacs/mdrun/minimize.cpp
@@ -1050,7 +1050,6 @@ void EnergyEvaluator::run(em_state_t* ems, rvec mu_tot, tensor vir, tensor pres,
                     shake_vir,
                     *inputrec,
                     nullptr,
-                    gmx::ArrayRef<real>{},
                     nullptr,
                     std::vector<real>(1, terminate),
                     FALSE,
@@ -1392,7 +1391,6 @@ void LegacySimulator::do_cg()
                                          mdatoms->tmass,
                                          enerd,
                                          nullptr,
-                                         nullptr,
                                          nullBox,
                                          PTCouplingArrays(),
                                          0,
@@ -1843,7 +1841,6 @@ void LegacySimulator::do_cg()
                                              mdatoms->tmass,
                                              enerd,
                                              nullptr,
-                                             nullptr,
                                              nullBox,
                                              PTCouplingArrays(),
                                              0,
@@ -2150,7 +2147,6 @@ void LegacySimulator::do_lbfgs()
                                          mdatoms->tmass,
                                          enerd,
                                          nullptr,
-                                         nullptr,
                                          nullBox,
                                          PTCouplingArrays(),
                                          0,
@@ -2672,7 +2668,6 @@ void LegacySimulator::do_lbfgs()
                                              mdatoms->tmass,
                                              enerd,
                                              nullptr,
-                                             nullptr,
                                              nullBox,
                                              PTCouplingArrays(),
                                              0,
@@ -2965,7 +2960,6 @@ void LegacySimulator::do_steep()
                                                  mdatoms->tmass,
                                                  enerd,
                                                  nullptr,
-                                                 nullptr,
                                                  nullBox,
                                                  PTCouplingArrays(),
                                                  0,