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Merge pull request #830 from akohlmey/more-fixes-for-stable 

More small fixes for stable release
This commit is contained in:
Steve Plimpton 2018-03-07 14:00:32 -07:00 committed by GitHub
parent 8d6fbd9829 63c0a35fab
commit 626ca25d05
No known key found for this signature in database
GPG Key ID: 4AEE18F83AFDEB23
7 changed files with 97 additions and 104 deletions
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182
lib/colvars/Makefile.deps
View File

@ -1,9 +1,9 @@
$(COLVARS_OBJ_DIR)colvaratoms.o: colvaratoms.cpp colvarmodule.h \
colvars_version.h colvartypes.h colvarproxy.h colvarvalue.h \
colvars_version.h colvarproxy.h colvarvalue.h colvartypes.h \
colvarparse.h colvaratoms.h colvardeps.h
$(COLVARS_OBJ_DIR)colvarbias_abf.o: colvarbias_abf.cpp colvarmodule.h \
colvars_version.h colvartypes.h colvarproxy.h colvarvalue.h colvar.h \
colvars_version.h colvarproxy.h colvarvalue.h colvartypes.h colvar.h \
colvarparse.h colvardeps.h lepton/include/Lepton.h \
lepton/include/lepton/CompiledExpression.h \
lepton/include/lepton/ExpressionTreeNode.h \
@ -16,9 +16,9 @@ $(COLVARS_OBJ_DIR)colvarbias_abf.o: colvarbias_abf.cpp colvarmodule.h \
lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
colvarbias_abf.h colvarbias.h colvargrid.h colvar_UIestimator.h
$(COLVARS_OBJ_DIR)colvarbias_alb.o: colvarbias_alb.cpp colvarmodule.h \
colvars_version.h colvartypes.h colvarproxy.h colvarvalue.h \
colvarbias_alb.h colvar.h colvarparse.h colvardeps.h \
lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \
colvars_version.h colvarbias.h colvar.h colvarvalue.h colvartypes.h \
colvarparse.h colvardeps.h lepton/include/Lepton.h \
lepton/include/lepton/CompiledExpression.h \
lepton/include/lepton/ExpressionTreeNode.h \
lepton/include/lepton/windowsIncludes.h \
lepton/include/lepton/CustomFunction.h \
@ -27,9 +27,9 @@ $(COLVARS_OBJ_DIR)colvarbias_alb.o: colvarbias_alb.cpp colvarmodule.h \
lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
lepton/include/lepton/Exception.h \
lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
colvarbias.h
colvarbias_alb.h
$(COLVARS_OBJ_DIR)colvarbias.o: colvarbias.cpp colvarmodule.h \
colvars_version.h colvartypes.h colvarproxy.h colvarvalue.h colvarbias.h \
colvars_version.h colvarproxy.h colvarvalue.h colvartypes.h colvarbias.h \
colvar.h colvarparse.h colvardeps.h lepton/include/Lepton.h \
lepton/include/lepton/CompiledExpression.h \
lepton/include/lepton/ExpressionTreeNode.h \
@ -42,8 +42,8 @@ $(COLVARS_OBJ_DIR)colvarbias.o: colvarbias.cpp colvarmodule.h \
lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
colvargrid.h
$(COLVARS_OBJ_DIR)colvarbias_histogram.o: colvarbias_histogram.cpp \
colvarmodule.h colvars_version.h colvartypes.h colvarproxy.h \
colvarvalue.h colvar.h colvarparse.h colvardeps.h \
colvarmodule.h colvars_version.h colvarproxy.h colvarvalue.h \
colvartypes.h colvar.h colvarparse.h colvardeps.h \
lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \
lepton/include/lepton/ExpressionTreeNode.h \
lepton/include/lepton/windowsIncludes.h \
@ -54,9 +54,9 @@ $(COLVARS_OBJ_DIR)colvarbias_histogram.o: colvarbias_histogram.cpp \
lepton/include/lepton/Exception.h \
lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
colvarbias_histogram.h colvarbias.h colvargrid.h
$(COLVARS_OBJ_DIR)colvarbias_meta.o: colvarbias_meta.cpp colvar.h \
colvarmodule.h colvars_version.h colvartypes.h colvarproxy.h \
colvarvalue.h colvarparse.h colvardeps.h lepton/include/Lepton.h \
$(COLVARS_OBJ_DIR)colvarbias_meta.o: colvarbias_meta.cpp colvarmodule.h \
colvars_version.h colvarproxy.h colvarvalue.h colvartypes.h colvar.h \
colvarparse.h colvardeps.h lepton/include/Lepton.h \
lepton/include/lepton/CompiledExpression.h \
lepton/include/lepton/ExpressionTreeNode.h \
lepton/include/lepton/windowsIncludes.h \
@ -68,8 +68,8 @@ $(COLVARS_OBJ_DIR)colvarbias_meta.o: colvarbias_meta.cpp colvar.h \
lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
colvarbias_meta.h colvarbias.h colvargrid.h
$(COLVARS_OBJ_DIR)colvarbias_restraint.o: colvarbias_restraint.cpp \
colvarmodule.h colvars_version.h colvartypes.h colvarproxy.h \
colvarvalue.h colvarbias_restraint.h colvarbias.h colvar.h colvarparse.h \
colvarmodule.h colvars_version.h colvarproxy.h colvarvalue.h \
colvartypes.h colvarbias_restraint.h colvarbias.h colvar.h colvarparse.h \
colvardeps.h lepton/include/Lepton.h \
lepton/include/lepton/CompiledExpression.h \
lepton/include/lepton/ExpressionTreeNode.h \
@ -81,9 +81,9 @@ $(COLVARS_OBJ_DIR)colvarbias_restraint.o: colvarbias_restraint.cpp \
lepton/include/lepton/Exception.h \
lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h
$(COLVARS_OBJ_DIR)colvarcomp_angles.o: colvarcomp_angles.cpp \
colvarmodule.h colvars_version.h colvartypes.h colvarproxy.h \
colvarvalue.h colvar.h colvarparse.h colvardeps.h \
lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \
colvarmodule.h colvars_version.h colvar.h colvarvalue.h colvartypes.h \
colvarparse.h colvardeps.h lepton/include/Lepton.h \
lepton/include/lepton/CompiledExpression.h \
lepton/include/lepton/ExpressionTreeNode.h \
lepton/include/lepton/windowsIncludes.h \
lepton/include/lepton/CustomFunction.h \
@ -92,10 +92,10 @@ $(COLVARS_OBJ_DIR)colvarcomp_angles.o: colvarcomp_angles.cpp \
lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
lepton/include/lepton/Exception.h \
lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
colvarcomp.h colvaratoms.h
colvarcomp.h colvaratoms.h colvarproxy.h
$(COLVARS_OBJ_DIR)colvarcomp_coordnums.o: colvarcomp_coordnums.cpp \
colvarmodule.h colvars_version.h colvartypes.h colvarproxy.h \
colvarvalue.h colvarparse.h colvaratoms.h colvardeps.h colvar.h \
colvarmodule.h colvars_version.h colvarparse.h colvarvalue.h \
colvartypes.h colvaratoms.h colvarproxy.h colvardeps.h colvar.h \
lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \
lepton/include/lepton/ExpressionTreeNode.h \
lepton/include/lepton/windowsIncludes.h \
@ -107,59 +107,7 @@ $(COLVARS_OBJ_DIR)colvarcomp_coordnums.o: colvarcomp_coordnums.cpp \
lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
colvarcomp.h
$(COLVARS_OBJ_DIR)colvarcomp.o: colvarcomp.cpp colvarmodule.h \
colvars_version.h colvartypes.h colvarproxy.h colvarvalue.h colvar.h \
colvarparse.h colvardeps.h lepton/include/Lepton.h \
lepton/include/lepton/CompiledExpression.h \
lepton/include/lepton/ExpressionTreeNode.h \
lepton/include/lepton/windowsIncludes.h \
lepton/include/lepton/CustomFunction.h \
lepton/include/lepton/ExpressionProgram.h \
lepton/include/lepton/ExpressionTreeNode.h \
lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
lepton/include/lepton/Exception.h \
lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
colvarcomp.h colvaratoms.h
$(COLVARS_OBJ_DIR)colvarcomp_distances.o: colvarcomp_distances.cpp \
colvarmodule.h colvars_version.h colvartypes.h colvarproxy.h \
colvarvalue.h colvarparse.h colvar.h colvardeps.h \
lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \
lepton/include/lepton/ExpressionTreeNode.h \
lepton/include/lepton/windowsIncludes.h \
lepton/include/lepton/CustomFunction.h \
lepton/include/lepton/ExpressionProgram.h \
lepton/include/lepton/ExpressionTreeNode.h \
lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
lepton/include/lepton/Exception.h \
lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
colvarcomp.h colvaratoms.h
$(COLVARS_OBJ_DIR)colvarcomp_protein.o: colvarcomp_protein.cpp \
colvarmodule.h colvars_version.h colvartypes.h colvarproxy.h \
colvarvalue.h colvarparse.h colvar.h colvardeps.h \
lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \
lepton/include/lepton/ExpressionTreeNode.h \
lepton/include/lepton/windowsIncludes.h \
lepton/include/lepton/CustomFunction.h \
lepton/include/lepton/ExpressionProgram.h \
lepton/include/lepton/ExpressionTreeNode.h \
lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
lepton/include/lepton/Exception.h \
lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
colvarcomp.h colvaratoms.h
$(COLVARS_OBJ_DIR)colvarcomp_rotations.o: colvarcomp_rotations.cpp \
colvarmodule.h colvars_version.h colvartypes.h colvarproxy.h \
colvarvalue.h colvarparse.h colvar.h colvardeps.h \
lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \
lepton/include/lepton/ExpressionTreeNode.h \
lepton/include/lepton/windowsIncludes.h \
lepton/include/lepton/CustomFunction.h \
lepton/include/lepton/ExpressionProgram.h \
lepton/include/lepton/ExpressionTreeNode.h \
lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
lepton/include/lepton/Exception.h \
lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
colvarcomp.h colvaratoms.h
$(COLVARS_OBJ_DIR)colvar.o: colvar.cpp colvarmodule.h colvars_version.h \
colvartypes.h colvarproxy.h colvarvalue.h colvarparse.h colvar.h \
colvars_version.h colvarvalue.h colvartypes.h colvar.h colvarparse.h \
colvardeps.h lepton/include/Lepton.h \
lepton/include/lepton/CompiledExpression.h \
lepton/include/lepton/ExpressionTreeNode.h \
@ -170,12 +118,9 @@ $(COLVARS_OBJ_DIR)colvar.o: colvar.cpp colvarmodule.h colvars_version.h \
lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
lepton/include/lepton/Exception.h \
lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
colvarcomp.h colvaratoms.h colvarscript.h colvarbias.h
$(COLVARS_OBJ_DIR)colvardeps.o: colvardeps.cpp colvardeps.h \
colvarmodule.h colvars_version.h colvartypes.h colvarproxy.h \
colvarvalue.h colvarparse.h
$(COLVARS_OBJ_DIR)colvargrid.o: colvargrid.cpp colvarmodule.h \
colvars_version.h colvartypes.h colvarproxy.h colvarvalue.h \
colvarcomp.h colvaratoms.h colvarproxy.h
$(COLVARS_OBJ_DIR)colvarcomp_distances.o: colvarcomp_distances.cpp \
colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \
colvarparse.h colvar.h colvardeps.h lepton/include/Lepton.h \
lepton/include/lepton/CompiledExpression.h \
lepton/include/lepton/ExpressionTreeNode.h \
@ -186,9 +131,9 @@ $(COLVARS_OBJ_DIR)colvargrid.o: colvargrid.cpp colvarmodule.h \
lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
lepton/include/lepton/Exception.h \
lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
colvarcomp.h colvaratoms.h colvargrid.h
$(COLVARS_OBJ_DIR)colvarmodule.o: colvarmodule.cpp colvarmodule.h \
colvars_version.h colvartypes.h colvarproxy.h colvarvalue.h \
colvarcomp.h colvaratoms.h colvarproxy.h
$(COLVARS_OBJ_DIR)colvarcomp_protein.o: colvarcomp_protein.cpp \
colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \
colvarparse.h colvar.h colvardeps.h lepton/include/Lepton.h \
lepton/include/lepton/CompiledExpression.h \
lepton/include/lepton/ExpressionTreeNode.h \
@ -199,14 +144,67 @@ $(COLVARS_OBJ_DIR)colvarmodule.o: colvarmodule.cpp colvarmodule.h \
lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
lepton/include/lepton/Exception.h \
lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
colvarcomp.h colvaratoms.h colvarproxy.h
$(COLVARS_OBJ_DIR)colvarcomp_rotations.o: colvarcomp_rotations.cpp \
colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \
colvarparse.h colvar.h colvardeps.h lepton/include/Lepton.h \
lepton/include/lepton/CompiledExpression.h \
lepton/include/lepton/ExpressionTreeNode.h \
lepton/include/lepton/windowsIncludes.h \
lepton/include/lepton/CustomFunction.h \
lepton/include/lepton/ExpressionProgram.h \
lepton/include/lepton/ExpressionTreeNode.h \
lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
lepton/include/lepton/Exception.h \
lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
colvarcomp.h colvaratoms.h colvarproxy.h
$(COLVARS_OBJ_DIR)colvar.o: colvar.cpp colvarmodule.h colvars_version.h \
colvarvalue.h colvartypes.h colvarparse.h colvar.h colvardeps.h \
lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \
lepton/include/lepton/ExpressionTreeNode.h \
lepton/include/lepton/windowsIncludes.h \
lepton/include/lepton/CustomFunction.h \
lepton/include/lepton/ExpressionProgram.h \
lepton/include/lepton/ExpressionTreeNode.h \
lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
lepton/include/lepton/Exception.h \
lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
colvarcomp.h colvaratoms.h colvarproxy.h colvarscript.h colvarbias.h
$(COLVARS_OBJ_DIR)colvardeps.o: colvardeps.cpp colvarmodule.h \
colvars_version.h colvarproxy.h colvarvalue.h colvartypes.h colvardeps.h \
colvarparse.h
$(COLVARS_OBJ_DIR)colvargrid.o: colvargrid.cpp colvarmodule.h \
colvars_version.h colvarvalue.h colvartypes.h colvarparse.h colvar.h \
colvardeps.h lepton/include/Lepton.h \
lepton/include/lepton/CompiledExpression.h \
lepton/include/lepton/ExpressionTreeNode.h \
lepton/include/lepton/windowsIncludes.h \
lepton/include/lepton/CustomFunction.h \
lepton/include/lepton/ExpressionProgram.h \
lepton/include/lepton/ExpressionTreeNode.h \
lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
lepton/include/lepton/Exception.h \
lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
colvarcomp.h colvaratoms.h colvarproxy.h colvargrid.h
$(COLVARS_OBJ_DIR)colvarmodule.o: colvarmodule.cpp colvarmodule.h \
colvars_version.h colvarparse.h colvarvalue.h colvartypes.h \
colvarproxy.h colvar.h colvardeps.h lepton/include/Lepton.h \
lepton/include/lepton/CompiledExpression.h \
lepton/include/lepton/ExpressionTreeNode.h \
lepton/include/lepton/windowsIncludes.h \
lepton/include/lepton/CustomFunction.h \
lepton/include/lepton/ExpressionProgram.h \
lepton/include/lepton/ExpressionTreeNode.h \
lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
lepton/include/lepton/Exception.h \
lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
colvarbias.h colvarbias_abf.h colvargrid.h colvar_UIestimator.h \
colvarbias_alb.h colvarbias_histogram.h colvarbias_meta.h \
colvarbias_restraint.h colvarscript.h colvaratoms.h colvarcomp.h
$(COLVARS_OBJ_DIR)colvarparse.o: colvarparse.cpp colvarmodule.h \
colvars_version.h colvartypes.h colvarproxy.h colvarvalue.h \
colvarparse.h
colvars_version.h colvarvalue.h colvartypes.h colvarparse.h
$(COLVARS_OBJ_DIR)colvarproxy.o: colvarproxy.cpp colvarmodule.h \
colvars_version.h colvartypes.h colvarproxy.h colvarvalue.h \
colvars_version.h colvarproxy.h colvarvalue.h colvartypes.h \
colvarscript.h colvarbias.h colvar.h colvarparse.h colvardeps.h \
lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \
lepton/include/lepton/ExpressionTreeNode.h \
@ -219,9 +217,9 @@ $(COLVARS_OBJ_DIR)colvarproxy.o: colvarproxy.cpp colvarmodule.h \
lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
colvaratoms.h
$(COLVARS_OBJ_DIR)colvarscript.o: colvarscript.cpp colvarscript.h \
colvarmodule.h colvars_version.h colvartypes.h colvarproxy.h \
colvarvalue.h colvarbias.h colvar.h colvarparse.h colvardeps.h \
lepton/include/Lepton.h lepton/include/lepton/CompiledExpression.h \
colvarmodule.h colvars_version.h colvarvalue.h colvartypes.h \
colvarbias.h colvar.h colvarparse.h colvardeps.h lepton/include/Lepton.h \
lepton/include/lepton/CompiledExpression.h \
lepton/include/lepton/ExpressionTreeNode.h \
lepton/include/lepton/windowsIncludes.h \
lepton/include/lepton/CustomFunction.h \
@ -229,9 +227,9 @@ $(COLVARS_OBJ_DIR)colvarscript.o: colvarscript.cpp colvarscript.h \
lepton/include/lepton/ExpressionTreeNode.h \
lepton/include/lepton/Operation.h lepton/include/lepton/CustomFunction.h \
lepton/include/lepton/Exception.h \
lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h
lepton/include/lepton/ParsedExpression.h lepton/include/lepton/Parser.h \
colvarproxy.h
$(COLVARS_OBJ_DIR)colvartypes.o: colvartypes.cpp colvarmodule.h \
colvars_version.h colvartypes.h colvarproxy.h colvarvalue.h \
colvarparse.h
colvars_version.h colvartypes.h colvarparse.h colvarvalue.h
$(COLVARS_OBJ_DIR)colvarvalue.o: colvarvalue.cpp colvarmodule.h \
colvars_version.h colvartypes.h colvarproxy.h colvarvalue.h
colvars_version.h colvarvalue.h colvartypes.h

2
lib/reax/reax_charges.F
View File

@ -78,7 +78,7 @@ c$$$ end if
SWC3= 140.0D0*(SWA3*SWB+3.0D0*SWA2*SWB2+SWA*SWB3)/D7
SWC2=-210.0D0*(SWA3*SWB2+SWA2*SWB3)/D7
SWC1= 140.0D0*SWA3*SWB3/D7
SWC0=(-35.0D0*SWA3*SWB2*SWB2+21.0D0*SWA2*SWB3*SWB2+
SWC0=(-35.0D0*SWA3*SWB2*SWB2+21.0D0*SWA2*SWB3*SWB2-
$7.0D0*SWA*SWB3*SWB3+SWB3*SWB3*SWB)/D7
return

2
src/KOKKOS/pair_reaxc_kokkos.cpp
View File

@ -358,7 +358,7 @@ void PairReaxCKokkos<DeviceType>::init_md()
k_tap.h_view(3) = 140.0 * (swa3*swb + 3.0*swa2*swb2 + swa*swb3 ) / d7;
k_tap.h_view(2) =-210.0 * (swa3*swb2 + swa2*swb3) / d7;
k_tap.h_view(1) = 140.0 * swa3 * swb3 / d7;
k_tap.h_view(0) = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 +
k_tap.h_view(0) = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 -
7.0*swa*swb3*swb3 + swb3*swb3*swb ) / d7;
k_tap.template modify<LMPHostType>();

2
src/QEQ/fix_qeq_shielded.cpp
View File

@ -105,7 +105,7 @@ void FixQEqShielded::init_shielding()
Tap[3] = 140.0 * (swa3*swb + 3.0*swa2*swb2 + swa*swb3 ) / d7;
Tap[2] =-210.0 * (swa3*swb2 + swa2*swb3) / d7;
Tap[1] = 140.0 * swa3 * swb3 / d7;
Tap[0] = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 +
Tap[0] = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 -
7.0*swa*swb3*swb3 + swb3*swb3*swb ) / d7;
}

9
src/REAX/pair_reax.cpp
View File

@ -172,10 +172,6 @@ void PairREAX::compute(int eflag, int vflag)
FORTRAN(srtbon1, SRTBON1)(&iprune, &ihb, &hbcut, &ihbnew, &itripstaball);
// communicate with other processors for the atomic bond order calculations
FORTRAN(cbkabo, CBKABO).abo;
// communicate local atomic bond order to ghost atomic bond order
packflag = 0;
@ -720,7 +716,7 @@ void PairREAX::taper_setup()
swc3= 140.0e0*(swa3*swb+3.0e0*swa2*swb2+swa*swb3)/d7;
swc2=-210.0e0*(swa3*swb2+swa2*swb3)/d7;
swc1= 140.0e0*swa3*swb3/d7;
swc0=(-35.0e0*swa3*swb2*swb2+21.0e0*swa2*swb3*swb2+
swc0=(-35.0e0*swa3*swb2*swb2+21.0e0*swa2*swb3*swb2-
7.0e0*swa*swb3*swb3+swb3*swb3*swb)/d7;
}
@ -943,7 +939,7 @@ void PairREAX::cg_solve(const int & nlocal, const int & nghost,
double aval[], int acol_ind[], int arow_ptr[],
double x[], double b[])
{
double one, zero, rho, rho_old, alpha, beta, gamma;
double one, rho, rho_old, alpha, beta, gamma;
int iter, maxiter;
int n;
double sumtmp;
@ -963,7 +959,6 @@ void PairREAX::cg_solve(const int & nlocal, const int & nghost,
n = nlocal+nghost+1;
one = 1.0;
zero = 0.0;
maxiter = 100;
for (int i = 0; i < n; i++) w[i] = 0;

2
src/USER-REAXC/fix_qeq_reax.cpp
View File

@ -428,7 +428,7 @@ void FixQEqReax::init_taper()
Tap[3] = 140.0 * (swa3*swb + 3.0*swa2*swb2 + swa*swb3) / d7;
Tap[2] =-210.0 * (swa3*swb2 + swa2*swb3) / d7;
Tap[1] = 140.0 * swa3 * swb3 / d7;
Tap[0] = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 +
Tap[0] = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 -
7.0*swa*swb3*swb3 + swb3*swb3*swb) / d7;
}

2
src/USER-REAXC/reaxc_init_md.cpp
View File

@ -113,7 +113,7 @@ void Init_Taper( control_params *control, storage *workspace, MPI_Comm comm )
workspace->Tap[3] = 140.0 * (swa3*swb + 3.0*swa2*swb2 + swa*swb3 ) / d7;
workspace->Tap[2] =-210.0 * (swa3*swb2 + swa2*swb3) / d7;
workspace->Tap[1] = 140.0 * swa3 * swb3 / d7;
workspace->Tap[0] = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 +
workspace->Tap[0] = (-35.0*swa3*swb2*swb2 + 21.0*swa2*swb3*swb2 -
7.0*swa*swb3*swb3 + swb3*swb3*swb ) / d7;
}