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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10993 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-11-07 20:30:02 +00:00
parent c3ac2c5be0
commit 83534f0802
14 changed files with 6520 additions and 3 deletions
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42
src/update.cpp
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@ -245,6 +245,48 @@ void Update::set_units(const char *style)
dt = 0.001;
neighbor->skin = 2.0;
} else if (strcmp(style,"micro") == 0) {
force->boltz = 1.3806504e-8;
force->hplanck = 6.62606896e-13;
force->mvv2e = 1.0;
force->ftm2v = 1.0;
force->mv2d = 1.0;
force->nktv2p = 1.0;
force->qqr2e = 8.9876e30;
force->qe2f = 1.0;
force->vxmu2f = 1.0;
force->xxt2kmu = 1.0;
force->e_mass = 0.0; // not yet set
force->hhmrr2e = 0.0;
force->mvh2r = 0.0;
force->angstrom = 1.0e-4;
force->femtosecond = 1.0e-9;
force->qelectron = 1.6021765e-19;
dt = 2.0;
neighbor->skin = 0.1;
} else if (strcmp(style,"nano") == 0) {
force->boltz = 0.013806503;
force->hplanck = 6.62606896e-4;
force->mvv2e = 1.0;
force->ftm2v = 1.0;
force->mv2d = 1.0;
force->nktv2p = 1.0;
force->qqr2e = 8.9876e39;
force->qe2f = 1.0;
force->vxmu2f = 1.0;
force->xxt2kmu = 1.0;
force->e_mass = 0.0; // not yet set
force->hhmrr2e = 0.0;
force->mvh2r = 0.0;
force->angstrom = 1.0e-1;
force->femtosecond = 1.0e-6;
force->qelectron = 1.6021765e-19;
dt = 0.00045;
neighbor->skin = 0.1;
} else error->all(FLERR,"Illegal units command");
delete [] unit_style;