Merge pull request #2273 from abhiShandy/pair-tests-aug4 (c3075250) · Commits · 郑智淋 / lammps

doc/src/pair_cosine_squared.rst

+2 −2

Original line number	Diff line number	Diff line
		@@ -54,7 +54,7 @@ between two point particles, where (:math:`\sigma, -\epsilon`) is the
		location of the (rightmost) minimum of the potential, as explained in
		the syntax section above.

		This potential was first used in (Cooke)_#CKD for a coarse-grained lipid
		This potential was first used in :ref:`(Cooke) <CKD>` for a coarse-grained lipid
		membrane model. It is generally very useful as a non-specific
		interaction potential because it is fully adjustable in depth and width
		while joining the minimum at (sigma, -epsilon) and zero at (cutoff, 0)
		@@ -63,7 +63,7 @@ energy calculations etc. This evidently requires cutoff to be larger
		than sigma\ .

		If the wca option is used then a Weeks-Chandler-Andersen potential
		(Weeks)_#WCA is added to the above specified cosine-squared potential,
		:ref:`(Weeks) <WCA>` is added to the above specified cosine-squared potential,
		specifically the following:

		.. math::

doc/src/pair_mdf.rst

+1 −1

Original line number	Diff line number	Diff line
		@@ -40,7 +40,7 @@ Examples
		pair_coeff * * 1.0 1.0
		pair_coeff 1 1 1.1 2.8 3.0 3.2

		pair_style buck 2.5 3.0
		pair_style buck/mdf 2.5 3.0
		pair_coeff * * 100.0 1.5 200.0
		pair_coeff * * 100.0 1.5 200.0 3.0 3.5

src/USER-MISC/pair_buck_mdf.cpp

+6 −0

Original line number	Diff line number	Diff line
		@@ -285,6 +285,7 @@ void PairBuckMDF::write_restart(FILE *fp)
		fwrite(&rho[i][j],sizeof(double),1,fp);
		fwrite(&c[i][j],sizeof(double),1,fp);
		fwrite(&cut[i][j],sizeof(double),1,fp);
		fwrite(&cut_inner[i][j],sizeof(double),1,fp);
		}
		}
		}
		@@ -311,11 +312,13 @@ void PairBuckMDF::read_restart(FILE *fp)
		utils::sfread(FLERR,&rho[i][j],sizeof(double),1,fp,NULL,error);
		utils::sfread(FLERR,&c[i][j],sizeof(double),1,fp,NULL,error);
		utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,NULL,error);
		utils::sfread(FLERR,&cut_inner[i][j],sizeof(double),1,fp,NULL,error);
		}
		MPI_Bcast(&a[i][j],1,MPI_DOUBLE,0,world);
		MPI_Bcast(&rho[i][j],1,MPI_DOUBLE,0,world);
		MPI_Bcast(&c[i][j],1,MPI_DOUBLE,0,world);
		MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
		MPI_Bcast(&cut_inner[i][j],1,MPI_DOUBLE,0,world);
		}
		}
		}
		@@ -327,6 +330,7 @@ void PairBuckMDF::read_restart(FILE *fp)
		void PairBuckMDF::write_restart_settings(FILE *fp)
		{
		fwrite(&cut_global,sizeof(double),1,fp);
		fwrite(&cut_inner_global,sizeof(double),1,fp);
		fwrite(&offset_flag,sizeof(int),1,fp);
		fwrite(&mix_flag,sizeof(int),1,fp);
		fwrite(&tail_flag,sizeof(int),1,fp);
		@@ -340,11 +344,13 @@ void PairBuckMDF::read_restart_settings(FILE *fp)
		{
		if (comm->me == 0) {
		utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,NULL,error);
		utils::sfread(FLERR,&cut_inner_global,sizeof(double),1,fp,NULL,error);
		utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,NULL,error);
		utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,NULL,error);
		utils::sfread(FLERR,&tail_flag,sizeof(int),1,fp,NULL,error);
		}
		MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
		MPI_Bcast(&cut_inner_global,1,MPI_DOUBLE,0,world);
		MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
		MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
		MPI_Bcast(&tail_flag,1,MPI_INT,0,world);

src/USER-MISC/pair_cosine_squared.cpp

+4 −4

Original line number	Diff line number	Diff line
		@@ -323,8 +323,8 @@ void PairCosineSquared::read_restart_settings(FILE *fp)
		void PairCosineSquared::write_data(FILE *fp)
		{
		for (int i = 1; i <= atom->ntypes; i++)
		fprintf(fp, "%d %g %g %g %d\n", i, epsilon[i][i], sigma[i][i],
		cut[i][i], wcaflag[i][i]);
		fprintf(fp, "%d %g %g %g %s\n", i, epsilon[i][i], sigma[i][i], cut[i][i],
		(wcaflag[i][i] ? "wca" : ""));
		}

		/* ----------------------------------------------------------------------
		@@ -335,8 +335,8 @@ void PairCosineSquared::write_data_all(FILE *fp)
		{
		for (int i = 1; i <= atom->ntypes; i++)
		for (int j = i; j <= atom->ntypes; j++)
		fprintf(fp, "%d %d %g %g %g %d\n", i, j, epsilon[i][j], sigma[i][j],
		cut[i][j], wcaflag[i][j]);
		fprintf(fp, "%d %d %g %g %g %s\n", i, j, epsilon[i][j], sigma[i][j],
		cut[i][j], (wcaflag[i][j] ? "wca" : ""));
		}

		/* ---------------------------------------------------------------------- */

src/USER-OMP/ewald_omp.cpp

+2 −2

Original line number	Diff line number	Diff line
		@@ -155,7 +155,7 @@ void EwaldOMP::compute(int eflag, int vflag)
		const double fac = qscale*q[i];
		f[i][0] += fac*ek[i][0];
		f[i][1] += fac*ek[i][1];
		f[i][2] += fac*ek[i][2];
		if (slabflag != 2) f[i][2] += fac*ek[i][2];
		}

		// global energy
		@@ -222,7 +222,7 @@ void EwaldOMP::compute(int eflag, int vflag)
		virial[5] = v5 * qscale;
		}

		if (slabflag) slabcorr();
		if (slabflag == 1) slabcorr();
		}

		/* ---------------------------------------------------------------------- */

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