180 |
|
|
181 |
|
if( orthoRhombic ){ |
182 |
|
sprintf( painCave.errMsg, |
183 |
< |
"Hmat is switching from Non-Orthorhombic to OrthoRhombic\n" |
184 |
< |
" If this is a bad thing, change the orthoBoxTolerance( currently %G ).\n", |
183 |
> |
"Hmat is switching from Non-Orthorhombic to Orthorhombic Box.\n" |
184 |
> |
"\tIf this is a bad thing, change the orthoBoxTolerance\n" |
185 |
> |
"\tvariable ( currently set to %G ).\n", |
186 |
|
orthoTolerance); |
187 |
|
simError(); |
188 |
|
} |
189 |
|
else { |
190 |
|
sprintf( painCave.errMsg, |
191 |
< |
"Hmat is switching from Orthorhombic to Non-OrthoRhombic\n" |
192 |
< |
" If this is a bad thing, change the orthoBoxTolerance( currently %G ).\n", |
191 |
> |
"Hmat is switching from Orthorhombic to Non-Orthorhombic Box.\n" |
192 |
> |
"\tIf this is a bad thing, change the orthoBoxTolerance\n" |
193 |
> |
"\tvariable ( currently set to %G ).\n", |
194 |
|
orthoTolerance); |
195 |
|
simError(); |
196 |
|
} |
570 |
|
sprintf( painCave.errMsg, |
571 |
|
"Box size is too small for the long range cutoff radius, " |
572 |
|
"%G, at time %G\n" |
573 |
< |
" [ %G %G %G ]\n" |
574 |
< |
" [ %G %G %G ]\n" |
575 |
< |
" [ %G %G %G ]\n", |
573 |
> |
"\t[ %G %G %G ]\n" |
574 |
> |
"\t[ %G %G %G ]\n" |
575 |
> |
"\t[ %G %G %G ]\n", |
576 |
|
rCut, currentTime, |
577 |
|
Hmat[0][0], Hmat[0][1], Hmat[0][2], |
578 |
|
Hmat[1][0], Hmat[1][1], Hmat[1][2], |
586 |
|
sprintf( painCave.errMsg, |
587 |
|
"Box size is too small for the electrostatic cutoff radius, " |
588 |
|
"%G, at time %G\n" |
589 |
< |
" [ %G %G %G ]\n" |
590 |
< |
" [ %G %G %G ]\n" |
591 |
< |
" [ %G %G %G ]\n", |
589 |
> |
"\t[ %G %G %G ]\n" |
590 |
> |
"\t[ %G %G %G ]\n" |
591 |
> |
"\t[ %G %G %G ]\n", |
592 |
|
ecr, currentTime, |
593 |
|
Hmat[0][0], Hmat[0][1], Hmat[0][2], |
594 |
|
Hmat[1][0], Hmat[1][1], Hmat[1][2], |
600 |
|
} else { |
601 |
|
// initialize this stuff before using it, OK? |
602 |
|
sprintf( painCave.errMsg, |
603 |
< |
"Trying to check cutoffs without a box. Be smarter.\n" ); |
603 |
> |
"Trying to check cutoffs without a box.\n" |
604 |
> |
"\tOOPSE should have better programmers than that.\n" ); |
605 |
|
painCave.isFatal = 1; |
606 |
|
simError(); |
607 |
|
} |