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lammps
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8156 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2012-05-23 15:35:32 +00:00
parent 931260a4a2
commit a3bee6a98b
2 changed files with 15 additions and 5 deletions
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12
src/Make.sh
View File

@ -22,10 +22,16 @@ style () {
elif (test ! -e style_$3.h) then
mv style_$3.tmp style_$3.h
rm -f Obj_*/$4.d
if (test $5) then
rm -f Obj_*/$5.d
fi
rm -f Obj_*/lammps.d
elif (test "`diff --brief style_$3.h style_$3.tmp`" != "") then
mv style_$3.tmp style_$3.h
rm -f Obj_*/$4.d
if (test $5) then
rm -f Obj_*/$5.d
fi
rm -f Obj_*/lammps.d
else
rm -f style_$3.tmp
@ -34,6 +40,10 @@ style () {
# create individual style files
# called by "make machine"
# col 1 = string to search for
# col 2 = search in *.h files starting with this name
# col 3 = prefix of style file
# col 4
if (test $1 = "style") then
@ -49,7 +59,7 @@ if (test $1 = "style") then
style INTEGRATE_CLASS "" integrate update
style KSPACE_CLASS "" kspace force
style MINIMIZE_CLASS min_ minimize update
style PAIR_CLASS pair_ pair force
style PAIR_CLASS pair_ pair force pair_hybrid
style REGION_CLASS region_ region domain
# edit Makefile.lib

8
src/USER-OMP/pair_airebo_omp.cpp
View File

@ -982,8 +982,8 @@ double PairAIREBOOMP::bondorderLJ_thr(int i, int j, double rij[3], double rijmag
// evaluate splines g and derivatives dg
g = gSpline(cosjik,(NijC+NijH),itype,&dgdc,&dgdN);
Etmp = Etmp+(wik*g*exp(lamdajik));
tmp3 = tmp3+(wik*dgdN*exp(lamdajik));
Etmp += (wik*g*exp(lamdajik));
tmp3 += (wik*dgdN*exp(lamdajik));
NconjtmpI = NconjtmpI+(kronecker(ktype,0)*wik*Sp(Nki,Nmin,Nmax,dS));
}
}
@ -1072,7 +1072,7 @@ double PairAIREBOOMP::bondorderLJ_thr(int i, int j, double rij[3], double rijmag
costmp = 0.5*(rij2+rik2-rjk2)/rijmag/rikmag;
tspjik = Sp2(costmp,thmin,thmax,dtsjik);
if (sqrt(1.0 - cos321*cos321) != 0.0) {
if (sqrt(1.0 - cos321*cos321) > sqrt(TOL)) {
wik = Sp(rikmag,rcmin[itype][ktype],rcmaxp[itype][ktype],dwik);
REBO_neighs_j = REBO_firstneigh[j];
for (l = 0; l < REBO_numneigh[j]; l++) {
@ -1097,7 +1097,7 @@ double PairAIREBOOMP::bondorderLJ_thr(int i, int j, double rij[3], double rijmag
costmp = 0.5*(rij2+rjl2-ril2)/rijmag/rjlmag;
tspijl = Sp2(costmp,thmin,thmax,dtsijl);
if (sqrt(1.0 - cos234*cos234) != 0.0) {
if (sqrt(1.0 - cos234*cos234) > sqrt(TOL)) {
wjl = Sp(rjlmag,rcmin[jtype][ltype],rcmaxp[jtype][ltype],dS);
crosskij[0] = (rij[1]*rik[2]-rij[2]*rik[1]);
crosskij[1] = (rij[2]*rik[0]-rij[0]*rik[2]);