| 348 |
|
// entire system: |
| 349 |
|
|
| 350 |
|
ndf = ndf - 3 - nZconstraints; |
| 351 |
– |
|
| 352 |
– |
std::cerr << "ndf = " << ndf; |
| 351 |
|
|
| 352 |
|
return ndf; |
| 353 |
|
} |
| 510 |
|
"\tCurrent Value of LJrcut = %G at time %G\n " |
| 511 |
|
"\tThis is larger than half of at least one of the\n" |
| 512 |
|
"\tperiodic box vectors. Right now, the Box matrix is:\n" |
| 513 |
< |
"\n, %G" |
| 513 |
> |
"\n" |
| 514 |
|
"\t[ %G %G %G ]\n" |
| 515 |
|
"\t[ %G %G %G ]\n" |
| 516 |
|
"\t[ %G %G %G ]\n", |
| 517 |
< |
rCut, currentTime, maxCutoff, |
| 517 |
> |
rCut, currentTime, |
| 518 |
|
Hmat[0][0], Hmat[0][1], Hmat[0][2], |
| 519 |
|
Hmat[1][0], Hmat[1][1], Hmat[1][2], |
| 520 |
|
Hmat[2][0], Hmat[2][1], Hmat[2][2]); |
