Undated units conversion factors. (973c8756) · Commits · 郑智淋 / lammps

doc/units.html

+4 −0

Original line number	Diff line number	Diff line
		@@ -30,6 +30,10 @@ and data file, as well as quantities output to the screen, log file,
		and dump files. Typically, this command is used at the very beginning
		of an input script.
		</P>
		<P>For real and metallic units, LAMMPS uses physical constants from
		www.physics.nist.gov. For the definition of Kcal in real units, LAMMPS
		uses the thermochemical calorie = 4.184 J.
		</P>
		<P>For style <I>lj</I>, all quantities are unitless:
		</P>
		<UL><LI>distance = sigma

+4 −0

Original line number	Diff line number	Diff line
		@@ -27,6 +27,10 @@ and data file, as well as quantities output to the screen, log file,
		and dump files. Typically, this command is used at the very beginning
		of an input script.

		For real and metallic units, LAMMPS uses physical constants from
		www.physics.nist.gov. For the definition of Kcal in real units, LAMMPS
		uses the thermochemical calorie = 4.184 J.

		For style {lj}, all quantities are unitless:

		distance = sigma

+17 −12

Original line number	Diff line number	Diff line
		@@ -92,6 +92,11 @@ void Update::init()

		void Update::set_units(char *style)
		{

		// physical constants from:
		// http://physics.nist.gov/cuu/Constants/Table/allascii.txt
		// using thermochemical calorie = 4.184 J

		if (strcmp(style,"lj") == 0) {
		force->boltz = 1.0;
		force->mvv2e = 1.0;
		@@ -103,21 +108,21 @@ void Update::set_units(char *style)
		neighbor->skin = 0.3;

		} else if (strcmp(style,"real") == 0) {
		force->boltz = 0.001987191;
		force->mvv2e = 48.88821 * 48.88821;
		force->ftm2v = 1.0 / 48.88821 / 48.88821;
		force->nktv2p = 68589.796;
		force->qqr2e = 332.0636;
		force->qe2f = 23.0602;
		force->boltz = 0.0019872067;
		force->mvv2e = 48.88821291 * 48.88821291;
		force->ftm2v = 1.0 / 48.88821291 / 48.88821291;
		force->nktv2p = 68568.415;
		force->qqr2e = 332.06371;
		force->qe2f = 23.060549;
		dt = 1.0;
		neighbor->skin = 2.0;

		} else if (strcmp(style,"metal") == 0) {
		force->boltz = 8.617e-5;
		force->mvv2e = 1.0365e-4;
		force->ftm2v = 1 / 1.0365e-4;
		force->nktv2p = 1.602e6;
		force->qqr2e = 14.40659;
		force->boltz = 8.617343e-5;
		force->mvv2e = 1.0364269e-4;
		force->ftm2v = 1 / 1.0364269e-4;
		force->nktv2p = 1.6021765e6;
		force->qqr2e = 14.399645;
		force->qe2f = 1.0;
		dt = 0.001;
		neighbor->skin = 2.0;