diff --git a/patches/gromacs-2018.3.config b/patches/gromacs-2018.4.config
similarity index 100%
rename from patches/gromacs-2018.3.config
rename to patches/gromacs-2018.4.config
diff --git a/patches/gromacs-2018.3.diff/src/gromacs/CMakeLists.txt b/patches/gromacs-2018.4.diff/src/gromacs/CMakeLists.txt
similarity index 100%
rename from patches/gromacs-2018.3.diff/src/gromacs/CMakeLists.txt
rename to patches/gromacs-2018.4.diff/src/gromacs/CMakeLists.txt
diff --git a/patches/gromacs-2018.3.diff/src/gromacs/CMakeLists.txt.preplumed b/patches/gromacs-2018.4.diff/src/gromacs/CMakeLists.txt.preplumed
similarity index 100%
rename from patches/gromacs-2018.3.diff/src/gromacs/CMakeLists.txt.preplumed
rename to patches/gromacs-2018.4.diff/src/gromacs/CMakeLists.txt.preplumed
diff --git a/patches/gromacs-2018.3.diff/src/gromacs/mdlib/force.cpp b/patches/gromacs-2018.4.diff/src/gromacs/mdlib/force.cpp
similarity index 96%
rename from patches/gromacs-2018.3.diff/src/gromacs/mdlib/force.cpp
rename to patches/gromacs-2018.4.diff/src/gromacs/mdlib/force.cpp
index bc1e961f1c77387a4dd7f103c1fc51acbbca9119..07e1337af3e096184aa387b5d6caf66748fca510 100644
--- a/patches/gromacs-2018.3.diff/src/gromacs/mdlib/force.cpp
+++ b/patches/gromacs-2018.4.diff/src/gromacs/mdlib/force.cpp
@@ -3,7 +3,7 @@
*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015,2016,2017, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2016,2017,2018, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
@@ -738,7 +738,6 @@ void sum_epot(gmx_grppairener_t *grpp, real *epot)
void sum_dhdl(gmx_enerdata_t *enerd, gmx::ArrayRef<const real> lambda, t_lambda *fepvals)
{
int index;
- double dlam;
enerd->dvdl_lin[efptVDW] += enerd->term[F_DVDL_VDW]; /* include dispersion correction */
enerd->term[F_DVDL] = 0.0;
@@ -786,13 +785,6 @@ void sum_dhdl(gmx_enerdata_t *enerd, gmx::ArrayRef<const real> lambda, t_lambda
}
}
- /* Notes on the foreign lambda free energy difference evaluation:
- * Adding the potential and ekin terms that depend linearly on lambda
- * as delta lam * dvdl to the energy differences is exact.
- * For the constraints this is not exact, but we have no other option
- * without literally changing the lengths and reevaluating the energies at each step.
- * (try to remedy this post 4.6 - MRS)
- */
if (fepvals->separate_dvdl[efptBONDED])
{
enerd->term[F_DVDL_BONDED] += enerd->term[F_DVDL_CONSTR];
@@ -801,7 +793,6 @@ void sum_dhdl(gmx_enerdata_t *enerd, gmx::ArrayRef<const real> lambda, t_lambda
{
enerd->term[F_DVDL] += enerd->term[F_DVDL_CONSTR];
}
- enerd->term[F_DVDL_CONSTR] = 0;
for (int i = 0; i < fepvals->n_lambda; i++)
{
@@ -814,20 +805,42 @@ void sum_dhdl(gmx_enerdata_t *enerd, gmx::ArrayRef<const real> lambda, t_lambda
current lambda, because the contributions to the current
lambda are automatically zeroed */
+ double &enerpart_lambda = enerd->enerpart_lambda[i + 1];
+
for (size_t j = 0; j < lambda.size(); j++)
{
/* Note that this loop is over all dhdl components, not just the separated ones */
- dlam = (fepvals->all_lambda[j][i] - lambda[j]);
- enerd->enerpart_lambda[i+1] += dlam*enerd->dvdl_lin[j];
+ const double dlam = fepvals->all_lambda[j][i] - lambda[j];
+
+ enerpart_lambda += dlam*enerd->dvdl_lin[j];
+
+ /* Constraints can not be evaluated at foreign lambdas, so we add
+ * a linear extrapolation. This is an approximation, but usually
+ * quite accurate since constraints change little between lambdas.
+ */
+ if ((j == efptBONDED && fepvals->separate_dvdl[efptBONDED]) ||
+ (j == efptFEP && !fepvals->separate_dvdl[efptBONDED]))
+ {
+ enerpart_lambda += dlam*enerd->term[F_DVDL_CONSTR];
+ }
+
+ if (j == efptMASS)
+ {
+ enerpart_lambda += dlam*enerd->term[F_DKDL];
+ }
+
if (debug)
{
fprintf(debug, "enerdiff lam %g: (%15s), non-linear %f linear %f*%f\n",
fepvals->all_lambda[j][i], efpt_names[j],
- (enerd->enerpart_lambda[i+1] - enerd->enerpart_lambda[0]),
+ enerpart_lambda - enerd->enerpart_lambda[0],
dlam, enerd->dvdl_lin[j]);
}
}
}
+
+ /* The constrain contribution is now included in other terms, so clear it */
+ enerd->term[F_DVDL_CONSTR] = 0;
}
diff --git a/patches/gromacs-2018.3.diff/src/gromacs/mdlib/force.cpp.preplumed b/patches/gromacs-2018.4.diff/src/gromacs/mdlib/force.cpp.preplumed
similarity index 96%
rename from patches/gromacs-2018.3.diff/src/gromacs/mdlib/force.cpp.preplumed
rename to patches/gromacs-2018.4.diff/src/gromacs/mdlib/force.cpp.preplumed
index f01ea4d333a52e51e9f192758e13b44295114843..c939c4e8a7f13553ec52fde621a8812dc35727b7 100644
--- a/patches/gromacs-2018.3.diff/src/gromacs/mdlib/force.cpp.preplumed
+++ b/patches/gromacs-2018.4.diff/src/gromacs/mdlib/force.cpp.preplumed
@@ -3,7 +3,7 @@
*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015,2016,2017, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2016,2017,2018, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
@@ -724,7 +724,6 @@ void sum_epot(gmx_grppairener_t *grpp, real *epot)
void sum_dhdl(gmx_enerdata_t *enerd, gmx::ArrayRef<const real> lambda, t_lambda *fepvals)
{
int index;
- double dlam;
enerd->dvdl_lin[efptVDW] += enerd->term[F_DVDL_VDW]; /* include dispersion correction */
enerd->term[F_DVDL] = 0.0;
@@ -772,13 +771,6 @@ void sum_dhdl(gmx_enerdata_t *enerd, gmx::ArrayRef<const real> lambda, t_lambda
}
}
- /* Notes on the foreign lambda free energy difference evaluation:
- * Adding the potential and ekin terms that depend linearly on lambda
- * as delta lam * dvdl to the energy differences is exact.
- * For the constraints this is not exact, but we have no other option
- * without literally changing the lengths and reevaluating the energies at each step.
- * (try to remedy this post 4.6 - MRS)
- */
if (fepvals->separate_dvdl[efptBONDED])
{
enerd->term[F_DVDL_BONDED] += enerd->term[F_DVDL_CONSTR];
@@ -787,7 +779,6 @@ void sum_dhdl(gmx_enerdata_t *enerd, gmx::ArrayRef<const real> lambda, t_lambda
{
enerd->term[F_DVDL] += enerd->term[F_DVDL_CONSTR];
}
- enerd->term[F_DVDL_CONSTR] = 0;
for (int i = 0; i < fepvals->n_lambda; i++)
{
@@ -800,20 +791,42 @@ void sum_dhdl(gmx_enerdata_t *enerd, gmx::ArrayRef<const real> lambda, t_lambda
current lambda, because the contributions to the current
lambda are automatically zeroed */
+ double &enerpart_lambda = enerd->enerpart_lambda[i + 1];
+
for (size_t j = 0; j < lambda.size(); j++)
{
/* Note that this loop is over all dhdl components, not just the separated ones */
- dlam = (fepvals->all_lambda[j][i] - lambda[j]);
- enerd->enerpart_lambda[i+1] += dlam*enerd->dvdl_lin[j];
+ const double dlam = fepvals->all_lambda[j][i] - lambda[j];
+
+ enerpart_lambda += dlam*enerd->dvdl_lin[j];
+
+ /* Constraints can not be evaluated at foreign lambdas, so we add
+ * a linear extrapolation. This is an approximation, but usually
+ * quite accurate since constraints change little between lambdas.
+ */
+ if ((j == efptBONDED && fepvals->separate_dvdl[efptBONDED]) ||
+ (j == efptFEP && !fepvals->separate_dvdl[efptBONDED]))
+ {
+ enerpart_lambda += dlam*enerd->term[F_DVDL_CONSTR];
+ }
+
+ if (j == efptMASS)
+ {
+ enerpart_lambda += dlam*enerd->term[F_DKDL];
+ }
+
if (debug)
{
fprintf(debug, "enerdiff lam %g: (%15s), non-linear %f linear %f*%f\n",
fepvals->all_lambda[j][i], efpt_names[j],
- (enerd->enerpart_lambda[i+1] - enerd->enerpart_lambda[0]),
+ enerpart_lambda - enerd->enerpart_lambda[0],
dlam, enerd->dvdl_lin[j]);
}
}
}
+
+ /* The constrain contribution is now included in other terms, so clear it */
+ enerd->term[F_DVDL_CONSTR] = 0;
}
diff --git a/patches/gromacs-2018.3.diff/src/gromacs/mdlib/minimize.cpp b/patches/gromacs-2018.4.diff/src/gromacs/mdlib/minimize.cpp
similarity index 99%
rename from patches/gromacs-2018.3.diff/src/gromacs/mdlib/minimize.cpp
rename to patches/gromacs-2018.4.diff/src/gromacs/mdlib/minimize.cpp
index a268949cbb431f2cf68f8215456809c51adfe48a..05cd383814ae44eda5d9cba7de468684c207ccd5 100644
--- a/patches/gromacs-2018.3.diff/src/gromacs/mdlib/minimize.cpp
+++ b/patches/gromacs-2018.4.diff/src/gromacs/mdlib/minimize.cpp
@@ -2983,7 +2983,7 @@ double do_nm(FILE *fplog, t_commrec *cr, const gmx::MDLogger &mdlog,
top_global, &state_work, top,
inputrec, nrnb, wcycle, gstat,
vsite, constr, fcd, graph, mdAtoms, fr,
- mu_tot, enerd, vir, pres, atom*2+dx, FALSE);
+ mu_tot, enerd, vir, pres, aid*2+dx, FALSE);
}
cr->nnodes = nnodes;
@@ -3019,7 +3019,7 @@ double do_nm(FILE *fplog, t_commrec *cr, const gmx::MDLogger &mdlog,
}
else
{
- for (node = 0; (node < nnodes && atom+node < atom_index.size()); node++)
+ for (node = 0; (node < nnodes && aid+node < atom_index.size()); node++)
{
if (node > 0)
{
@@ -3031,7 +3031,7 @@ double do_nm(FILE *fplog, t_commrec *cr, const gmx::MDLogger &mdlog,
#endif
}
- row = (atom + node)*DIM + d;
+ row = (aid + node)*DIM + d;
for (size_t j = 0; j < atom_index.size(); j++)
{
diff --git a/patches/gromacs-2018.3.diff/src/gromacs/mdlib/minimize.cpp.preplumed b/patches/gromacs-2018.4.diff/src/gromacs/mdlib/minimize.cpp.preplumed
similarity index 99%
rename from patches/gromacs-2018.3.diff/src/gromacs/mdlib/minimize.cpp.preplumed
rename to patches/gromacs-2018.4.diff/src/gromacs/mdlib/minimize.cpp.preplumed
index d06da48c44742dfcca9f46349a0d2480914bca2f..2c385df11ce31a2f1790093540ff1793f2a02f68 100644
--- a/patches/gromacs-2018.3.diff/src/gromacs/mdlib/minimize.cpp.preplumed
+++ b/patches/gromacs-2018.4.diff/src/gromacs/mdlib/minimize.cpp.preplumed
@@ -2909,7 +2909,7 @@ double do_nm(FILE *fplog, t_commrec *cr, const gmx::MDLogger &mdlog,
top_global, &state_work, top,
inputrec, nrnb, wcycle, gstat,
vsite, constr, fcd, graph, mdAtoms, fr,
- mu_tot, enerd, vir, pres, atom*2+dx, FALSE);
+ mu_tot, enerd, vir, pres, aid*2+dx, FALSE);
}
cr->nnodes = nnodes;
@@ -2945,7 +2945,7 @@ double do_nm(FILE *fplog, t_commrec *cr, const gmx::MDLogger &mdlog,
}
else
{
- for (node = 0; (node < nnodes && atom+node < atom_index.size()); node++)
+ for (node = 0; (node < nnodes && aid+node < atom_index.size()); node++)
{
if (node > 0)
{
@@ -2957,7 +2957,7 @@ double do_nm(FILE *fplog, t_commrec *cr, const gmx::MDLogger &mdlog,
#endif
}
- row = (atom + node)*DIM + d;
+ row = (aid + node)*DIM + d;
for (size_t j = 0; j < atom_index.size(); j++)
{
diff --git a/patches/gromacs-2018.3.diff/src/programs/mdrun/md.cpp b/patches/gromacs-2018.4.diff/src/programs/mdrun/md.cpp
similarity index 99%
rename from patches/gromacs-2018.3.diff/src/programs/mdrun/md.cpp
rename to patches/gromacs-2018.4.diff/src/programs/mdrun/md.cpp
index 132d93d0dc1fed0bd8406176da9b8dc31eb9dbea..31f271a63de7822c7e4931635ef4361c8bbef70c 100644
--- a/patches/gromacs-2018.3.diff/src/programs/mdrun/md.cpp
+++ b/patches/gromacs-2018.4.diff/src/programs/mdrun/md.cpp
@@ -126,6 +126,7 @@
#include "gromacs/utility/logger.h"
#include "gromacs/utility/real.h"
#include "gromacs/utility/smalloc.h"
+#include "gromacs/utility/stringutil.h"
#include "deform.h"
#include "membed.h"
@@ -326,6 +327,19 @@ double gmx::do_md(FILE *fplog, t_commrec *cr, const gmx::MDLogger &mdlog,
gmx_membed_t *membed,
gmx_walltime_accounting_t walltime_accounting)
{
+ /* Workaround for 2 bugs in release-2018.
+ * NOTE: Proper fix is in release-2019, do not merge this change there.
+ */
+ if (ir->bExpanded && (EI_VV(ir->eI) ||
+ ir->expandedvals->nstexpanded % ir->nstcalcenergy != 0))
+ {
+ ir->nstcalcenergy = 1;
+ std::string note =
+ gmx::formatString("NOTE: There are issues with expanded ensemble and certain combination of nstexpanded and nstcalcenergy, setting nstcalcenergy to %d",
+ ir->nstcalcenergy);
+ GMX_LOG(mdlog.warning).asParagraph().appendText(note);
+ }
+
gmx_mdoutf_t outf = nullptr;
gmx_int64_t step, step_rel;
double elapsed_time;
diff --git a/patches/gromacs-2018.3.diff/src/programs/mdrun/md.cpp.preplumed b/patches/gromacs-2018.4.diff/src/programs/mdrun/md.cpp.preplumed
similarity index 99%
rename from patches/gromacs-2018.3.diff/src/programs/mdrun/md.cpp.preplumed
rename to patches/gromacs-2018.4.diff/src/programs/mdrun/md.cpp.preplumed
index 1695e0b72d53729f4ece973596131895d9a122b8..de5a7031ff1093334ca547c574fdf64d5596c6ac 100644
--- a/patches/gromacs-2018.3.diff/src/programs/mdrun/md.cpp.preplumed
+++ b/patches/gromacs-2018.4.diff/src/programs/mdrun/md.cpp.preplumed
@@ -125,6 +125,7 @@
#include "gromacs/utility/logger.h"
#include "gromacs/utility/real.h"
#include "gromacs/utility/smalloc.h"
+#include "gromacs/utility/stringutil.h"
#include "deform.h"
#include "membed.h"
@@ -315,6 +316,19 @@ double gmx::do_md(FILE *fplog, t_commrec *cr, const gmx::MDLogger &mdlog,
gmx_membed_t *membed,
gmx_walltime_accounting_t walltime_accounting)
{
+ /* Workaround for 2 bugs in release-2018.
+ * NOTE: Proper fix is in release-2019, do not merge this change there.
+ */
+ if (ir->bExpanded && (EI_VV(ir->eI) ||
+ ir->expandedvals->nstexpanded % ir->nstcalcenergy != 0))
+ {
+ ir->nstcalcenergy = 1;
+ std::string note =
+ gmx::formatString("NOTE: There are issues with expanded ensemble and certain combination of nstexpanded and nstcalcenergy, setting nstcalcenergy to %d",
+ ir->nstcalcenergy);
+ GMX_LOG(mdlog.warning).asParagraph().appendText(note);
+ }
+
gmx_mdoutf_t outf = nullptr;
gmx_int64_t step, step_rel;
double elapsed_time;
diff --git a/patches/gromacs-2018.3.diff/src/programs/mdrun/mdrun.cpp b/patches/gromacs-2018.4.diff/src/programs/mdrun/mdrun.cpp
similarity index 97%
rename from patches/gromacs-2018.3.diff/src/programs/mdrun/mdrun.cpp
rename to patches/gromacs-2018.4.diff/src/programs/mdrun/mdrun.cpp
index 31ce2bc9c914be0f812a121b538c5ae74137d95c..2fa4b51dfbca01b83f35e26a1e930f879a2354a5 100644
--- a/patches/gromacs-2018.3.diff/src/programs/mdrun/mdrun.cpp
+++ b/patches/gromacs-2018.4.diff/src/programs/mdrun/mdrun.cpp
@@ -512,6 +512,22 @@ int Mdrunner::mainFunction(int argc, char *argv[])
handleRestart(cr, bTryToAppendFiles, nfile, fnm, &continuationOptions.appendFiles, &continuationOptions.startedFromCheckpoint);
mdrunOptions.rerun = opt2bSet("-rerun", nfile, fnm);
+
+ if (mdrunOptions.rerun)
+ {
+ /* Rerun can't work if an output file name is the same as the input file name.
+ * If this is the case, the user will get an error telling them what the issue is.
+ */
+ if (strcmp(opt2fn("-rerun", nfile, fnm), opt2fn("-o", nfile, fnm)) == 0 ||
+ strcmp(opt2fn("-rerun", nfile, fnm), opt2fn("-x", nfile, fnm)) == 0)
+ {
+ gmx_fatal(FARGS, "When using mdrun -rerun, the name of the input trajectory file "
+ "%s cannot be identical to the name of an output file (whether "
+ "given explicitly with -o or -x, or by default)",
+ opt2fn("-rerun", nfile, fnm));
+ }
+ }
+
mdrunOptions.ntompOptionIsSet = opt2parg_bSet("-ntomp", asize(pa), pa);
/* We postpone opening the log file if we are appending, so we can
diff --git a/patches/gromacs-2018.3.diff/src/programs/mdrun/mdrun.cpp.preplumed b/patches/gromacs-2018.4.diff/src/programs/mdrun/mdrun.cpp.preplumed
similarity index 97%
rename from patches/gromacs-2018.3.diff/src/programs/mdrun/mdrun.cpp.preplumed
rename to patches/gromacs-2018.4.diff/src/programs/mdrun/mdrun.cpp.preplumed
index 772aabda3833f87e24f6b67a76891308ec3c7ac9..a3ec5ac437710f1b2ebd8b629a0368969d668756 100644
--- a/patches/gromacs-2018.3.diff/src/programs/mdrun/mdrun.cpp.preplumed
+++ b/patches/gromacs-2018.4.diff/src/programs/mdrun/mdrun.cpp.preplumed
@@ -499,6 +499,22 @@ int Mdrunner::mainFunction(int argc, char *argv[])
handleRestart(cr, bTryToAppendFiles, nfile, fnm, &continuationOptions.appendFiles, &continuationOptions.startedFromCheckpoint);
mdrunOptions.rerun = opt2bSet("-rerun", nfile, fnm);
+
+ if (mdrunOptions.rerun)
+ {
+ /* Rerun can't work if an output file name is the same as the input file name.
+ * If this is the case, the user will get an error telling them what the issue is.
+ */
+ if (strcmp(opt2fn("-rerun", nfile, fnm), opt2fn("-o", nfile, fnm)) == 0 ||
+ strcmp(opt2fn("-rerun", nfile, fnm), opt2fn("-x", nfile, fnm)) == 0)
+ {
+ gmx_fatal(FARGS, "When using mdrun -rerun, the name of the input trajectory file "
+ "%s cannot be identical to the name of an output file (whether "
+ "given explicitly with -o or -x, or by default)",
+ opt2fn("-rerun", nfile, fnm));
+ }
+ }
+
mdrunOptions.ntompOptionIsSet = opt2parg_bSet("-ntomp", asize(pa), pa);
/* We postpone opening the log file if we are appending, so we can
diff --git a/patches/gromacs-2018.3.diff/src/programs/mdrun/repl_ex.cpp b/patches/gromacs-2018.4.diff/src/programs/mdrun/repl_ex.cpp
similarity index 100%
rename from patches/gromacs-2018.3.diff/src/programs/mdrun/repl_ex.cpp
rename to patches/gromacs-2018.4.diff/src/programs/mdrun/repl_ex.cpp
diff --git a/patches/gromacs-2018.3.diff/src/programs/mdrun/repl_ex.cpp.preplumed b/patches/gromacs-2018.4.diff/src/programs/mdrun/repl_ex.cpp.preplumed
similarity index 100%
rename from patches/gromacs-2018.3.diff/src/programs/mdrun/repl_ex.cpp.preplumed
rename to patches/gromacs-2018.4.diff/src/programs/mdrun/repl_ex.cpp.preplumed
diff --git a/patches/gromacs-2018.3.diff/src/programs/mdrun/repl_ex.h b/patches/gromacs-2018.4.diff/src/programs/mdrun/repl_ex.h
similarity index 100%
rename from patches/gromacs-2018.3.diff/src/programs/mdrun/repl_ex.h
rename to patches/gromacs-2018.4.diff/src/programs/mdrun/repl_ex.h
diff --git a/patches/gromacs-2018.3.diff/src/programs/mdrun/repl_ex.h.preplumed b/patches/gromacs-2018.4.diff/src/programs/mdrun/repl_ex.h.preplumed
similarity index 100%
rename from patches/gromacs-2018.3.diff/src/programs/mdrun/repl_ex.h.preplumed
rename to patches/gromacs-2018.4.diff/src/programs/mdrun/repl_ex.h.preplumed
diff --git a/patches/gromacs-2018.3.diff/src/programs/mdrun/runner.cpp b/patches/gromacs-2018.4.diff/src/programs/mdrun/runner.cpp
similarity index 99%
rename from patches/gromacs-2018.3.diff/src/programs/mdrun/runner.cpp
rename to patches/gromacs-2018.4.diff/src/programs/mdrun/runner.cpp
index 4dfff857a4a909a452711244ebd64c30a617deea..16653a0ca85223a99770e0349c21ab35c4ddfd52 100644
--- a/patches/gromacs-2018.3.diff/src/programs/mdrun/runner.cpp
+++ b/patches/gromacs-2018.4.diff/src/programs/mdrun/runner.cpp
@@ -958,13 +958,17 @@ int Mdrunner::mdrunner()
!thisRankHasDuty(cr, DUTY_PP),
inputrec->cutoff_scheme == ecutsVERLET);
-#ifndef NDEBUG
- if (EI_TPI(inputrec->eI) &&
+ // Disabled for the rest of the lifetime of release-2018 branch
+ // to prevent false positives.
+ /*
+ #ifndef NDEBUG
+ if (EI_TPI(inputrec->eI) &&
inputrec->cutoff_scheme == ecutsVERLET)
- {
+ {
gmx_feenableexcept();
- }
-#endif
+ }
+ #endif
+ */
// Build a data structure that expresses which kinds of non-bonded
// task are handled by this rank.
diff --git a/patches/gromacs-2018.3.diff/src/programs/mdrun/runner.cpp.preplumed b/patches/gromacs-2018.4.diff/src/programs/mdrun/runner.cpp.preplumed
similarity index 99%
rename from patches/gromacs-2018.3.diff/src/programs/mdrun/runner.cpp.preplumed
rename to patches/gromacs-2018.4.diff/src/programs/mdrun/runner.cpp.preplumed
index 917ada5687fa1e0c3a0f62fdf3df240ba1f7b113..813be6f3ead3deb828530c431430cfdf34d8364b 100644
--- a/patches/gromacs-2018.3.diff/src/programs/mdrun/runner.cpp.preplumed
+++ b/patches/gromacs-2018.4.diff/src/programs/mdrun/runner.cpp.preplumed
@@ -952,13 +952,17 @@ int Mdrunner::mdrunner()
!thisRankHasDuty(cr, DUTY_PP),
inputrec->cutoff_scheme == ecutsVERLET);
-#ifndef NDEBUG
- if (EI_TPI(inputrec->eI) &&
+ // Disabled for the rest of the lifetime of release-2018 branch
+ // to prevent false positives.
+ /*
+ #ifndef NDEBUG
+ if (EI_TPI(inputrec->eI) &&
inputrec->cutoff_scheme == ecutsVERLET)
- {
+ {
gmx_feenableexcept();
- }
-#endif
+ }
+ #endif
+ */
// Build a data structure that expresses which kinds of non-bonded
// task are handled by this rank.
diff --git a/patches/gromacs-2018.3.diff/src/programs/mdrun/runner.h b/patches/gromacs-2018.4.diff/src/programs/mdrun/runner.h
similarity index 100%
rename from patches/gromacs-2018.3.diff/src/programs/mdrun/runner.h
rename to patches/gromacs-2018.4.diff/src/programs/mdrun/runner.h
diff --git a/patches/gromacs-2018.3.diff/src/programs/mdrun/runner.h.preplumed b/patches/gromacs-2018.4.diff/src/programs/mdrun/runner.h.preplumed
similarity index 100%
rename from patches/gromacs-2018.3.diff/src/programs/mdrun/runner.h.preplumed
rename to patches/gromacs-2018.4.diff/src/programs/mdrun/runner.h.preplumed