jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

real <-> metal unit conversion factors

This commit is contained in:
Steven J. Plimpton 2018-08-24 16:17:07 -06:00
parent d8b087aeb4
commit c477129165
2 changed files with 6 additions and 8 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

7
src/MESSAGE/fix_client_md.cpp
View File

@ -64,13 +64,12 @@ FixClientMD::FixClientMD(LAMMPS *lmp, int narg, char **arg) :
// unit conversion factors for REAL // unit conversion factors for REAL
// otherwise not needed // otherwise not needed
// message received in METAL units, convert to local REAL units
fconvert = econvert = vconvert = 1.0; fconvert = econvert = vconvert = 1.0;
if (units == REAL) { if (units == REAL) {
// NOTE: still need to set these fconvert = econvert = 23.06035;
fconvert = 1.0; vconvert = 0.986923;
econvert = 1.0;
vconvert = 1.0;
} }
} }

7
src/MESSAGE/server_md.cpp
View File

@ -55,13 +55,12 @@ ServerMD::ServerMD(LAMMPS *lmp) : Pointers(lmp)
// unit conversion factors for REAL // unit conversion factors for REAL
// otherwise not needed // otherwise not needed
// local computation in REAL units, send message in METAL units
fconvert = econvert = vconvert = 1.0; fconvert = econvert = vconvert = 1.0;
if (units == REAL) { if (units == REAL) {
// NOTE: still need to set these fconvert = econvert = 1.0 / 23.06035;
fconvert = 1.0; vconvert = 1.0 / 0.986923;
econvert = 1.0;
vconvert = 1.0;
} }
fcopy = NULL; fcopy = NULL;