(639ea6c3) · Commits · 郑智淋 / lammps

src/COLLOID/pair_lubricateU_poly.cpp

+6 −0

Original line number	Diff line number	Diff line
		@@ -438,6 +438,8 @@ void PairLubricateUPoly::compute_Fh(double **x)

		for (jj = 0; jj < jnum; jj++) {
		j = jlist[jj];
		j &= NEIGHMASK;

		delx = xtmp - x[j][0];
		dely = ytmp - x[j][1];
		delz = ztmp - x[j][2];
		@@ -709,6 +711,8 @@ void PairLubricateUPoly::compute_RU(double **x)

		for (jj = 0; jj < jnum; jj++) {
		j = jlist[jj];
		j &= NEIGHMASK;

		delx = xtmp - x[j][0];
		dely = ytmp - x[j][1];
		delz = ztmp - x[j][2];
		@@ -947,6 +951,8 @@ void PairLubricateUPoly::compute_RE(double **x)
		// No contribution from isotropic terms due to E
		for (jj = 0; jj < jnum; jj++) {
		j = jlist[jj];
		j &= NEIGHMASK;

		delx = xtmp - x[j][0];
		dely = ytmp - x[j][1];
		delz = ztmp - x[j][2];

+2 −0

Original line number	Diff line number	Diff line
		@@ -226,6 +226,8 @@ void PairLubricatePoly::compute(int eflag, int vflag)

		for (jj = 0; jj < jnum; jj++) {
		j = jlist[jj];
		j &= NEIGHMASK;

		delx = xtmp - x[j][0];
		dely = ytmp - x[j][1];
		delz = ztmp - x[j][2];

+6 −6

Original line number	Diff line number	Diff line
		@@ -101,9 +101,9 @@ void DumpCustomGZ::write_header(bigint ndump)
		gzprintf(gzFp,"ITEM: NUMBER OF ATOMS\n");
		gzprintf(gzFp,BIGINT_FORMAT "\n",ndump);
		gzprintf(gzFp,"ITEM: BOX BOUNDS %s\n",boundstr);
		gzprintf(gzFp,"%g %g\n",boxxlo,boxxhi);
		gzprintf(gzFp,"%g %g\n",boxylo,boxyhi);
		gzprintf(gzFp,"%g %g\n",boxzlo,boxzhi);
		gzprintf(gzFp,"%-1.16g %-1.16g\n",boxxlo,boxxhi);
		gzprintf(gzFp,"%-1.16g %-1.16g\n",boxylo,boxyhi);
		gzprintf(gzFp,"%-1.16g %-1.16g\n",boxzlo,boxzhi);
		gzprintf(gzFp,"ITEM: ATOMS %s\n",columns);
		} else {
		gzprintf(gzFp,"ITEM: TIMESTEP\n");
		@@ -111,9 +111,9 @@ void DumpCustomGZ::write_header(bigint ndump)
		gzprintf(gzFp,"ITEM: NUMBER OF ATOMS\n");
		gzprintf(gzFp,BIGINT_FORMAT "\n",ndump);
		gzprintf(gzFp,"ITEM: BOX BOUNDS xy xz yz %s\n",boundstr);
		gzprintf(gzFp,"%g %g %g\n",boxxlo,boxxhi,boxxy);
		gzprintf(gzFp,"%g %g %g\n",boxylo,boxyhi,boxxz);
		gzprintf(gzFp,"%g %g %g\n",boxzlo,boxzhi,boxyz);
		gzprintf(gzFp,"%-1.16g %-1.16g %-1.16g\n",boxxlo,boxxhi,boxxy);
		gzprintf(gzFp,"%-1.16g %-1.16g %-1.16g\n",boxylo,boxyhi,boxxz);
		gzprintf(gzFp,"%-1.16g %-1.16g %-1.16g\n",boxzlo,boxzhi,boxyz);
		gzprintf(gzFp,"ITEM: ATOMS %s\n",columns);
		}
		}

+10 −4

Original line number	Diff line number	Diff line
		@@ -236,7 +236,7 @@ void PairLubricatePolyOMP::eval(int iifrom, int iito, ThrData * const thr)
		sync_threads();
		}

		// loop over neighbors of my atoms
		// R0 adjustment has already been done in this->compute()

		for (ii = iifrom; ii < iito; ++ii) {
		i = ilist[ii];
		@@ -364,9 +364,15 @@ void PairLubricatePolyOMP::eval(int iifrom, int iito, ThrData * const thr)
		16.0pow(beta0,4.0))/375.0/pow(beta1,4.0)
		h_sep*log(1.0/h_sep);
		a_sh = 6.0MY_PImuradi;
		a_pu = beta0(4.0+beta0)/10.0/beta1/beta1log(1.0/h_sep);
		a_pu += (32.0-33.0beta0+83.0beta0beta0+43.0
		pow(beta0,3.0))/250.0/pow(beta1,3.0)h_seplog(1.0/h_sep);
		// old invalid eq for pumping term
		// changed 29Jul16 from eq 9.25 -> 9.27 in Kim and Karilla
		// a_pu = beta0(4.0+beta0)/10.0/beta1/beta1log(1.0/h_sep);
		// a_pu += (32.0-33.0beta0+83.0beta0beta0+43.0
		// pow(beta0,3.0))/250.0/pow(beta1,3.0)h_seplog(1.0/h_sep);
		// a_pu = 8.0MY_PImupow(radi,3.0);
		a_pu = 2.0beta0/5.0/beta1log(1.0/h_sep);
		a_pu += 2.0(8.0+6.0beta0+33.0beta0beta0)/125.0/beta1/beta1*
		h_sep*log(1.0/h_sep);
		a_pu = 8.0MY_PImupow(radi,3.0);
		} else a_sq = 6.0MY_PImuradi(beta0*beta0/beta1/beta1/h_sep);

+0 −4

Original line number	Diff line number	Diff line
		@@ -40,10 +40,6 @@ enum {QMMM_TAG_OTHER=0, QMMM_TAG_SIZE=1, QMMM_TAG_COORD=2,
		using namespace LAMMPS_NS;
		using namespace FixConst;

		// prototypes for local helper functions

		static int match_element(double mass, int search_isotopes, double &delta);

		/****************************************************************************/

		/* re-usable integer hash table code with static linkage. */