Halt.c File Reference

#include <stdio.h>
#include <stdlib.h>
#include <stdbool.h>
#include "global.h"

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Functions
bool	HaltConditionCheck (double value)

Function Documentation

HaltConditionCheck()

bool HaltConditionCheck

(

double

value

)

Definition at line 27 of file Halt.c.

                                      {
  
  if(value <= HaltCondition && value != 0) {
  printf("Halt condition met at step = %d with Vrms = %.16f\n", stepCount, value);
  fprintf(fpresult, "Halt condition met at step = %d with Vrms = %.16f\n", stepCount, value);
  fprintf(fpresult, "Final thermodynamic values:\n");
  fprintf(fpresult, "%0.4lf\t%0.16lf\t%0.16lf\t%0.16lf\t%0.16lf\t%0.16lf\t%0.16lf\t%0.16lf\t%0.16lf\n", 
  timeNow, vSum, potEnergy, kinEnergy, totEnergy, uSumPairPerAtom, BondEnergyPerAtom, pressure, virSum);
  return true;       // Signal that the halt condition is met
  }
 return false; // Halt condition not met
}

References BondEnergyPerAtom, fpresult, HaltCondition, kinEnergy, potEnergy, pressure, stepCount, timeNow, totEnergy, uSumPairPerAtom, virSum, and vSum.

Referenced by main().

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