Merge pull request #1492 from akohlmey/collected-small-changes (b9e10d55) · Commits · 郑智淋 / lammps

doc/src/Commands_bond.txt

+24 −8

Original line number	Diff line number	Diff line
		@@ -28,8 +28,12 @@ OPT.

		"none"_bond_none.html,
		"zero"_bond_zero.html,
		"hybrid"_bond_hybrid.html :tb(c=3,ea=c)

		"hybrid"_bond_hybrid.html,
		,
		,
		,
		,
		,
		"class2 (ko)"_bond_class2.html,
		"fene (iko)"_bond_fene.html,
		"fene/expand (o)"_bond_fene_expand.html,
		@@ -56,8 +60,12 @@ OPT.

		"none"_angle_none.html,
		"zero"_angle_zero.html,
		"hybrid"_angle_hybrid.html :tb(c=3,ea=c)

		"hybrid"_angle_hybrid.html,
		,
		,
		,
		,
		,
		"charmm (iko)"_angle_charmm.html,
		"class2 (ko)"_angle_class2.html,
		"class2/p6"_angle_class2.html,
		@@ -89,8 +97,12 @@ OPT.

		"none"_dihedral_none.html,
		"zero"_dihedral_zero.html,
		"hybrid"_dihedral_hybrid.html :tb(c=3,ea=c)

		"hybrid"_dihedral_hybrid.html,
		,
		,
		,
		,
		,
		"charmm (iko)"_dihedral_charmm.html,
		"charmmfsw"_dihedral_charmm.html,
		"class2 (ko)"_dihedral_class2.html,
		@@ -117,8 +129,12 @@ OPT.

		"none"_improper_none.html,
		"zero"_improper_zero.html,
		"hybrid"_improper_hybrid.html :tb(c=3,ea=c)

		"hybrid"_improper_hybrid.html,
		,
		,
		,
		,
		,
		"class2 (ko)"_improper_class2.html,
		"cossq (o)"_improper_cossq.html,
		"cvff (io)"_improper_cvff.html,

+5 −2

Original line number	Diff line number	Diff line
		@@ -27,8 +27,11 @@ OPT.
		"none"_pair_none.html,
		"zero"_pair_zero.html,
		"hybrid (k)"_pair_hybrid.html,
		"hybrid/overlay (k)"_pair_hybrid.html :tb(c=4,ea=c)

		"hybrid/overlay (k)"_pair_hybrid.html,
		,
		,
		,
		,
		"adp (o)"_pair_adp.html,
		"agni (o)"_pair_agni.html,
		"airebo (io)"_pair_airebo.html,

+12 −0

Original line number	Diff line number	Diff line
		@@ -7097,6 +7097,18 @@ Self-explanatory. :dd

		One or more GPUs must be used when Kokkos is compiled for CUDA. :dd

		{Kspace_modify mesh parameter must be all zero or all positive} :dt

		Valid kspace mesh parameters are >0. The code will try to auto-detect
		suitable values when all three mesh sizes are set to zero (the default). :dd

		{Kspace_modify mesh/disp parameter must be all zero or all positive} :dt

		Valid kspace mesh/disp parameters are >0. The code will try to auto-detect
		suitable values when all three mesh sizes are set to zero [and]
		the required accuracy via {force/disp/real} as well as
		{force/disp/kspace} is set. :dd

		{Kspace style does not support compute group/group} :dt

		Self-explanatory. :dd

+1 −1

Original line number	Diff line number	Diff line
		@@ -154,7 +154,6 @@ help:


		lmpinstalledpkgs.h: $(SRC) $(INC)
		@echo 'Gathering installed package information (may take a little while)'
		@echo '#ifndef LMP_INSTALLED_PKGS_H' > ${TMPNAME}.lmpinstalled
		@echo '#define LMP_INSTALLED_PKGS_H' >> ${TMPNAME}.lmpinstalled
		@echo 'const char * LAMMPS_NS::LAMMPS::installed_packages[] = {' >> ${TMPNAME}.lmpinstalled
		@@ -204,6 +203,7 @@ gitversion:
		@test -f MAKE/Makefile.$@ -o -f MAKE/OPTIONS/Makefile.$@ -o \
		-f MAKE/MACHINES/Makefile.$@ -o -f MAKE/MINE/Makefile.$@
		@if [ ! -d $(objdir) ]; then mkdir $(objdir); fi
		@echo 'Gathering installed package information (may take a little while)'
		@$(SHELL) Make.sh style
		@$(SHELL) Make.sh packages
		@$(MAKE) $(MFLAGS) lmpinstalledpkgs.h gitversion

+1 −2

Original line number	Diff line number	Diff line
		@@ -74,7 +74,6 @@ void PairLJClass2CoulLongSoft::compute(int eflag, int vflag)
		{
		int i,j,ii,jj,inum,jnum,itype,jtype;
		double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
		double fraction;
		double rsq,r,forcecoul,forcelj;
		double grij,expm2,prefactor,t,erfc;
		double factor_coul,factor_lj;
		@@ -490,7 +489,7 @@ double PairLJClass2CoulLongSoft::single(int i, int j, int itype, int jtype,
		double &fforce)
		{
		double denc,r,denlj,r4sig6,grij,expm2,t,erfc,prefactor;
		double fraction,forcecoul,forcelj,phicoul,philj;
		double forcecoul,forcelj,phicoul,philj;

		if (rsq < cut_coulsq) {
		r = sqrt(rsq);