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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2765 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2009-04-16 14:32:03 +00:00
parent b3dacd6244
commit 2391d7655a
2 changed files with 10 additions and 2 deletions
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3
src/force.h
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@ -26,7 +26,8 @@ class Force : protected Pointers {
double nktv2p; // conversion of NkT/V to pressure double nktv2p; // conversion of NkT/V to pressure
double qqr2e; // conversion of q^2/r to energy double qqr2e; // conversion of q^2/r to energy
double qe2f; // conversion of qE to force double qe2f; // conversion of qE to force
double vxmu2f; // conversion of vx mu to force double vxmu2f; // conversion of vx dynamic-visc to force
double xxt2kmu; // conversion of xx/t to kinematic-visc
double dielectric; // dielectric constant double dielectric; // dielectric constant
double qqrd2e; // q^2/r to energy w/ dielectric constant double qqrd2e; // q^2/r to energy w/ dielectric constant

9
src/update.cpp
View File

@ -108,17 +108,19 @@ void Update::set_units(const char *style)
force->qqr2e = 1.0; force->qqr2e = 1.0;
force->qe2f = 1.0; force->qe2f = 1.0;
force->vxmu2f = 1.0; force->vxmu2f = 1.0;
force->xxt2kmu = 1.0;
dt = 0.005; dt = 0.005;
neighbor->skin = 0.3; neighbor->skin = 0.3;
} else if (strcmp(style,"real") == 0) { } else if (strcmp(style,"real") == 0) {
force->boltz = 0.0019872067; force->boltz = 0.0019872067;
force->mvv2e = 48.88821291 * 48.88821291; force->mvv2e = 48.88821291 * 48.88821291;
force->ftm2v = 1.0 / 48.88821291 / 48.88821291; force->ftm2v = 1.0 / 48.88821291 / 48.88821291;
force->nktv2p = 68568.415; force->nktv2p = 68568.415;
force->qqr2e = 332.06371; force->qqr2e = 332.06371;
force->qe2f = 23.060549; force->qe2f = 23.060549;
force->vxmu2f = 1.4393264316e4; force->vxmu2f = 1.4393264316e4;
force->xxt2kmu = 0.1;
dt = 1.0; dt = 1.0;
neighbor->skin = 2.0; neighbor->skin = 2.0;
@ -130,6 +132,7 @@ void Update::set_units(const char *style)
force->qqr2e = 14.399645; force->qqr2e = 14.399645;
force->qe2f = 1.0; force->qe2f = 1.0;
force->vxmu2f = 0.6241509647; force->vxmu2f = 0.6241509647;
force->xxt2kmu = 1.0e-4;
dt = 0.001; dt = 0.001;
neighbor->skin = 2.0; neighbor->skin = 2.0;
@ -140,6 +143,8 @@ void Update::set_units(const char *style)
force->nktv2p = 1.0; force->nktv2p = 1.0;
force->qqr2e = 8.9876e9; force->qqr2e = 8.9876e9;
force->qe2f = 1.0; force->qe2f = 1.0;
force->vxmu2f = 1.0;
force->xxt2kmu = 1.0;
dt = 1.0e-8; dt = 1.0e-8;
neighbor->skin = 0.001; neighbor->skin = 0.001;
@ -150,6 +155,8 @@ void Update::set_units(const char *style)
force->nktv2p = 1.0; force->nktv2p = 1.0;
force->qqr2e = 1.0; force->qqr2e = 1.0;
force->qe2f = 1.0; force->qe2f = 1.0;
force->vxmu2f = 1.0;
force->xxt2kmu = 1.0;
dt = 1.0e-8; dt = 1.0e-8;
neighbor->skin = 0.1; neighbor->skin = 0.1;