104 |
|
|
105 |
|
call InitializeForceGlobals(natoms, thisStat) |
106 |
|
if (thisStat /= 0) then |
107 |
+ |
write(default_error,*) "SimSetup: InitializeForceGlobals error" |
108 |
|
status = -1 |
109 |
|
return |
110 |
|
endif |
111 |
|
|
112 |
|
call InitializeSimGlobals(thisStat) |
113 |
|
if (thisStat /= 0) then |
114 |
+ |
write(default_error,*) "SimSetup: InitializeSimGlobals error" |
115 |
|
status = -1 |
116 |
|
return |
117 |
|
endif |
169 |
|
enddo |
170 |
|
#endif |
171 |
|
|
170 |
– |
!! Create neighbor lists |
171 |
– |
call expandNeighborList(nComponents, thisStat) |
172 |
– |
if (thisStat /= 0) then |
173 |
– |
status = -1 |
174 |
– |
return |
175 |
– |
endif |
172 |
|
|
173 |
|
|
174 |
|
do i = 1, nExcludes_Local |