// System.out.println("Total="+(end-start));
}
- public void JGFvalidate() {
- double[] refval = new double[2];
- refval[0] = 1731.4306625334357;
- refval[1] = 7397.392307839352;
- double dev = Math.fabs(ek[0] - refval[size]);
- if (dev > 1.0e-10) {
- // System.printString("Validation failed\n");
- // System.printString("Kinetic Energy = " + (long)ek[0] + " " + (long)dev
- // + " " + size + "\n");
- }
- }
}
class mdRunner {
l_epot+=store.epot;
l_vir+=store.vir;
l_interacts+=store.interacts;
-// mymd.epot[0] += store.epot;
-// mymd.vir[0] += store.vir;
-// mymd.interactions += store.interacts;
}
}
rp = (count / mdsize) * 100.0;
}
- // if (id == 0) JGFInstrumentor.stopTimer("Section3:MolDyn:Run",
- // instr.timers);
}
// System.out.println("par time="+par_time);
}
workload=300;
}
-// JGFInstrumentor instr = new JGFInstrumentor();
-// JGFInstrumentor.printHeader(3,1,nthreads);
-
JGFMolDynBench mold;
mold = new JGFMolDynBench(nthreads,workload);
int size = 1;
-// JGFInstrumentor.addTimer("Section3:MolDyn:Total", "Solutions",size, instr.timers);
-// JGFInstrumentor.addTimer("Section3:MolDyn:Run", "Interactions",size, instr.timers);
mold.JGFsetsize(size);
-// JGFInstrumentor.startTimer("Section3:MolDyn:Total", instr.timers);
JGFMolDynBench tmp;
mold.JGFinitialise();
refval[1] = 7397.392307839352;
double dval;
dval = mold.ek[0];
- double dev = Math.fabs(dval - refval[size]);
+ double dev = Math.abs(dval - refval[size]);
long l = (long) refval[size] *1000000;
long r = (long) dval * 1000000;
if (l != r ){
System.printString("Kinetic Energy = " + (long)dval + " " + (long)dev + " " + size + "\n");
}
-// JGFInstrumentor.stopTimer("Section3:MolDyn:Total", instr.timers);
-// double interactions;
-// interactions = mold.interactions;
-
-// JGFInstrumentor.addOpsToTimer("Section3:MolDyn:Run", (double) interactions, instr.timers);
-// JGFInstrumentor.addOpsToTimer("Section3:MolDyn:Total", 1, instr.timers);
-
-// JGFInstrumentor.printTimer("Section3:MolDyn:Run", instr.timers);
-// JGFInstrumentor.printTimer("Section3:MolDyn:Total", instr.timers);
System.printString("Finished\n");
}
}