525 |
|
double zsys; |
526 |
|
double COM[3]; |
527 |
|
double force[3]; |
528 |
+ |
double zSysCOMVel; |
529 |
|
|
530 |
|
T::calcForce(calcPot, calcStress); |
531 |
|
|
533 |
|
zeroOutVel(); |
534 |
|
forcePolicy->update(); |
535 |
|
} |
536 |
+ |
|
537 |
|
zsys = calcZSys(); |
538 |
< |
cout << "---------------------------------------------------------------------" <<endl; |
539 |
< |
cout << "current time: " << info->getTime() << endl; |
540 |
< |
cout << "center of mass at z: " << zsys << endl; |
541 |
< |
//cout << "before calcForce, the COMVel of moving molecules is " << calcMovingMolsCOMVel() <<endl; |
542 |
< |
cout << "before calcForce, the COMVel of system is " << calcSysCOMVel() <<endl; |
538 |
> |
zSysCOMVel = calcSysCOMVel(); |
539 |
> |
#ifdef IS_MPI |
540 |
> |
if(worldRank == 0){ |
541 |
> |
#endif |
542 |
> |
cout << "---------------------------------------------------------------------" <<endl; |
543 |
> |
cout << "current time: " << info->getTime() << endl; |
544 |
> |
cout << "center of mass at z: " << zsys << endl; |
545 |
> |
cout << "before calcForce, the COMVel of system is " << zSysCOMVel <<endl; |
546 |
|
|
547 |
< |
//cout << "before doZConstraintForce, totalForce is " << calcTotalForce() << endl; |
547 |
> |
#ifdef IS_MPI |
548 |
> |
} |
549 |
> |
#endif |
550 |
|
|
551 |
|
//do zconstraint force; |
552 |
|
if (haveFixedZMols()) |
556 |
|
if (haveMovingZMols()) |
557 |
|
this->doHarmonic(); |
558 |
|
|
552 |
– |
//cout << "after doHarmonic, totalForce is " << calcTotalForce() << endl; |
553 |
– |
|
559 |
|
//write out forces and current positions of z-constraint molecules |
560 |
|
if(info->getTime() >= curZconsTime){ |
561 |
|
for(int i = 0; i < zconsMols.size(); i++){ |
576 |
|
fzOut->writeFZ(info->getTime(), zconsMols.size(), indexOfZConsMols, fz, curZPos); |
577 |
|
curZconsTime += zconsTime; |
578 |
|
} |
579 |
< |
|
580 |
< |
//cout << "after calcForce, the COMVel of moving molecules is " << calcMovingMolsCOMVel() <<endl; |
581 |
< |
cout << "after calcForce, the COMVel of system is " << calcSysCOMVel() <<endl; |
579 |
> |
|
580 |
> |
zSysCOMVel = calcSysCOMVel(); |
581 |
> |
#ifdef IS_MPI |
582 |
> |
if(worldRank == 0){ |
583 |
> |
#endif |
584 |
> |
cout << "after calcForce, the COMVel of system is " << zSysCOMVel <<endl; |
585 |
> |
#ifdef IS_MPI |
586 |
> |
} |
587 |
> |
#endif |
588 |
> |
|
589 |
|
} |
590 |
|
|
591 |
|
|
798 |
|
} |
799 |
|
totalFZ_local += fz[i]; |
800 |
|
|
801 |
< |
cout << "Fixed Molecule --\tindex: " << indexOfZConsMols[i] |
801 |
> |
cout << "Fixed Molecule\tindex: " << indexOfZConsMols[i] |
802 |
|
<<"\tcurrent zpos: " << COM[whichDirection] |
803 |
|
<< "\tcurrent fz: " <<fz[i] << endl; |
804 |
|
|
915 |
|
|
916 |
|
if (states[i] == zcsMoving){ |
917 |
|
zconsMols[i]->getCOM(COM); |
918 |
< |
cout << "Moving Molecule --\tindex: " << indexOfZConsMols[i] <<"\tcurrent zpos: " << COM[whichDirection] << endl; |
918 |
> |
cout << "Moving Molecule\tindex: " << indexOfZConsMols[i] <<"\tcurrent zpos: " << COM[whichDirection] << endl; |
919 |
|
|
920 |
|
diff = COM[whichDirection] -zPos[i]; |
921 |
|
|